Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'M. Jansen' _publ_contact_author_address ; Intermolecular forces in intercluster compounds consisting of gold clusters and fullerides and in a series of model compounds C60*2(PR3)AuCl ; _publ_contact_author_email M.JANSEN@FKF.MPG.DE _publ_section_title ; Intermolecular forces in intercluster compounds consisting of gold clusters and fullerides and in a series of model compounds C60*2(PR3)AuCl ; loop_ _publ_author_name 'M. Jansen' 'Martin Schulz-Dobrick' # Attachment 'C60_2Panis3AuCl_100K.cif' data_C60_2Panis3AuCl_100K _database_code_depnum_ccdc_archive 'CCDC 672388' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60, 2(C21 H21 Au Cl O3 P)' _chemical_formula_sum 'C102 H42 Au2 Cl2 O6 P2' _chemical_formula_weight 1890.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.7773(3) _cell_length_b 18.9350(5) _cell_length_c 16.3066(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.0610(10) _cell_angle_gamma 90.00 _cell_volume 3327.09(15) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour black _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.887 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1848 _exptl_absorpt_coefficient_mu 4.603 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.441 _exptl_absorpt_correction_T_max 0.501 _exptl_absorpt_process_details ; SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998). ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'AXS Bruker, SMART APEX' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 75995 _diffrn_reflns_av_R_equivalents 0.0271 _diffrn_reflns_av_sigmaI/netI 0.0258 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 39.02 _reflns_number_total 18695 _reflns_number_gt 16136 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SMART32 (Bruker AXS)' _computing_data_reduction 'SMART32 (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.0b (Crystal-Impact, 2005)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+1.0340P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18695 _refine_ls_number_parameters 598 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0367 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0741 _refine_ls_wR_factor_gt 0.0715 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 1.002465(5) -0.016810(3) 0.239577(4) 0.01946(2) Uani 1 1 d . . . Cl1 Cl 1.00836(4) -0.13232(2) 0.28064(3) 0.02812(8) Uani 1 1 d . . . P1 P 0.99439(3) 0.092521(19) 0.18887(2) 0.01706(6) Uani 1 1 d . . . O1 O 0.47606(12) 0.16057(8) 0.08773(10) 0.0336(3) Uani 1 1 d . . . O2 O 1.17027(14) 0.31729(8) 0.41831(9) 0.0319(3) Uani 1 1 d . . . O3 O 1.31459(13) 0.11594(8) -0.10286(9) 0.0287(3) Uani 1 1 d . . . C101 C 0.83746(13) 0.11746(8) 0.16236(9) 0.0177(2) Uani 1 1 d . . . C102 C 0.79292(14) 0.18601(8) 0.16996(10) 0.0191(2) Uani 1 1 d . . . C103 C 0.67149(14) 0.20342(8) 0.14651(10) 0.0200(2) Uani 1 1 d . . . C104 C 0.59478(14) 0.15097(9) 0.11417(11) 0.0228(3) Uani 1 1 d . . . C105 C 0.63801(16) 0.08131(9) 0.10728(12) 0.0270(3) Uani 1 1 d . . . C106 C 0.75787(15) 0.06497(9) 0.13168(11) 0.0226(3) Uani 1 1 d . . . C107 C 1.05344(13) 0.16134(7) 0.25542(9) 0.0172(2) Uani 1 1 d . . . C108 C 1.14407(14) 0.20912(8) 0.23126(9) 0.0194(2) Uani 1 1 d . . . C109 C 1.18685(15) 0.26231(8) 0.28420(10) 0.0211(3) Uani 1 1 d . . . C110 C 1.13653(15) 0.26817(8) 0.36182(10) 0.0225(3) Uani 1 1 d . . . C111 C 1.04494(16) 0.22048(10) 0.38648(11) 0.0265(3) Uani 1 1 d . . . C112 C 1.00549(15) 0.16757(9) 0.33422(10) 0.0233(3) Uani 1 1 d . . . C113 C 1.08251(13) 0.09843(7) 0.09619(9) 0.0180(2) Uani 1 1 d . . . C114 C 1.04491(14) 0.13949(8) 0.02957(10) 0.0199(2) Uani 1 1 d . . . C115 C 1.11888(15) 0.14606(8) -0.03928(10) 0.0211(3) Uani 1 1 d . . . C116 C 1.27014(15) 0.06834(9) 0.02497(11) 0.0237(3) Uani 1 1 d . . . C117 C 1.23301(15) 0.11158(8) -0.04047(10) 0.0216(3) Uani 1 1 d . . . C118 C 1.19572(15) 0.06198(8) 0.09271(11) 0.0213(3) Uani 1 1 d . . . C119 C 0.42121(16) 0.22796(10) 0.10035(12) 0.0268(3) Uani 1 1 d . . . C120 C 1.2622(3) 0.36755(12) 0.39535(15) 0.0410(5) Uani 1 1 d . . . C121 C 1.29131(19) 0.16883(11) -0.16380(12) 0.0299(4) Uani 1 1 d . . . H102 H 0.847(2) 0.2160(12) 0.1862(15) 0.021(5) Uiso 1 1 d . . . H103 H 0.642(2) 0.2508(12) 0.1528(16) 0.025(6) Uiso 1 1 d . . . H105 H 0.586(3) 0.0483(16) 0.0871(19) 0.042(8) Uiso 1 1 d . . . H106 H 0.791(2) 0.0201(12) 0.1361(18) 0.024(6) Uiso 1 1 d . . . H108 H 1.176(2) 0.2063(13) 0.1778(15) 0.025(6) Uiso 1 1 d . . . H109 H 1.249(2) 0.2937(12) 0.2671(15) 0.023(5) Uiso 1 1 d . . . H111 H 1.012(2) 0.2242(14) 0.4413(18) 0.036(7) Uiso 1 1 d . . . H112 H 0.952(3) 0.1363(16) 0.3512(19) 0.044(8) Uiso 1 1 d . . . H114 H 0.967(2) 0.1612(13) 0.0304(16) 0.025(6) Uiso 1 1 d . . . H115 H 1.096(2) 0.1709(14) -0.0844(18) 0.035(7) Uiso 1 1 d . . . H116 H 1.349(2) 0.0451(13) 0.0221(16) 0.024(6) Uiso 1 1 d . . . H118 H 1.219(2) 0.0374(14) 0.1376(17) 0.028(6) Uiso 1 1 d . . . H19A H 0.342(2) 0.2243(14) 0.0735(17) 0.034(7) Uiso 1 1 d . . . H19B H 0.412(2) 0.2383(14) 0.1577(18) 0.033(6) Uiso 1 1 d . . . H19C H 0.473(2) 0.2640(13) 0.0769(17) 0.030(6) Uiso 1 1 d . . . H20A H 1.342(3) 0.3438(16) 0.379(2) 0.047(8) Uiso 1 1 d . . . H20B H 1.278(4) 0.396(2) 0.438(3) 0.081(13) Uiso 1 1 d . . . H20C H 1.237(3) 0.3901(19) 0.348(2) 0.063(10) Uiso 1 1 d . . . H21A H 1.217(3) 0.1552(15) -0.2004(19) 0.039(7) Uiso 1 1 d . . . H21B H 1.278(2) 0.2134(14) -0.1355(17) 0.032(6) Uiso 1 1 d . . . H21C H 1.363(2) 0.1693(14) -0.2010(18) 0.037(7) Uiso 1 1 d . . . C1 C 0.70238(15) 1.12221(9) 0.59753(10) 0.0214(3) Uani 1 1 d . . . C2 C 0.65315(15) 1.08432(8) 0.66701(10) 0.0207(3) Uani 1 1 d . . . C3 C 0.70927(16) 1.01496(8) 0.66923(11) 0.0222(3) Uani 1 1 d . . . C4 C 0.79348(15) 1.00993(9) 0.60086(11) 0.0225(3) Uani 1 1 d . . . C5 C 0.78956(14) 1.07612(9) 0.55656(10) 0.0213(3) Uani 1 1 d . . . C6 C 0.79609(14) 1.07681(8) 0.47196(10) 0.0212(3) Uani 1 1 d . . . C7 C 0.62632(15) 1.16702(8) 0.55146(10) 0.0212(3) Uani 1 1 d . . . C8 C 0.52932(15) 1.09306(8) 0.68733(10) 0.0211(3) Uani 1 1 d . . . C9 C 0.63923(16) 0.95677(9) 0.69190(10) 0.0237(3) Uani 1 1 d . . . C10 C 0.80420(14) 0.94686(9) 0.55769(11) 0.0227(3) Uani 1 1 d . . . C11 C 0.63303(15) 1.16761(8) 0.46266(10) 0.0214(3) Uani 1 1 d . . . C12 C 0.49700(15) 1.17585(8) 0.57294(10) 0.0217(3) Uani 1 1 d . . . C13 C 0.45010(15) 1.13959(8) 0.63942(10) 0.0218(3) Uani 1 1 d . . . C14 C 0.45573(16) 1.03228(9) 0.71152(10) 0.0222(3) Uani 1 1 d . . . C15 C 0.51057(16) 0.96559(9) 0.71350(10) 0.0227(3) Uani 1 1 d . . . C16 C 0.65087(16) 0.89064(9) 0.64715(11) 0.0231(3) Uani 1 1 d . . . C17 C 0.73048(15) 0.88603(8) 0.58174(11) 0.0231(3) Uani 1 1 d . . . C18 C 0.69280(15) 0.84880(8) 0.50790(11) 0.0226(3) Uani 1 1 d . . . C19 C 0.57556(16) 0.81814(8) 0.50236(11) 0.0224(3) Uani 1 1 d . . . C20 C 0.49193(16) 0.82331(8) 0.57066(10) 0.0217(3) Uani 1 1 d . . . C21 C 0.52910(16) 0.85884(8) 0.64173(10) 0.0229(3) Uani 1 1 d . . . C22 C 0.44179(16) 0.90490(8) 0.68271(10) 0.0231(3) Uani 1 1 d . . . C23 C 0.32224(16) 0.91372(8) 0.65076(10) 0.0224(3) Uani 1 1 d . . . C24 C 0.28448(15) 0.87675(8) 0.57639(10) 0.0218(3) Uani 1 1 d . . . C25 C 0.26554(16) 0.98314(8) 0.64859(11) 0.0222(3) Uani 1 1 d . . . C26 C 0.19272(15) 0.98901(8) 0.57339(11) 0.0219(3) Uani 1 1 d . . . C27 C 0.18852(14) 1.05284(9) 0.53066(11) 0.0228(3) Uani 1 1 d . . . C28 C 0.25744(15) 1.11341(9) 0.56178(11) 0.0230(3) Uani 1 1 d . . . C29 C 0.32727(15) 1.10779(8) 0.63381(10) 0.0224(3) Uani 1 1 d . . . C30 C 0.33146(15) 1.04124(9) 0.67840(10) 0.0221(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01935(3) 0.01519(3) 0.02376(3) 0.00371(2) -0.00194(2) -0.00205(2) Cl1 0.02848(18) 0.01761(15) 0.0380(2) 0.00793(14) -0.00585(15) -0.00340(12) P1 0.01683(15) 0.01484(14) 0.01949(16) 0.00203(12) -0.00019(12) -0.00106(11) O1 0.0175(5) 0.0343(7) 0.0485(8) -0.0211(6) -0.0087(5) 0.0057(5) O2 0.0408(7) 0.0290(6) 0.0256(6) -0.0106(5) -0.0052(5) 0.0024(5) O3 0.0260(6) 0.0326(6) 0.0279(6) -0.0072(5) 0.0105(5) -0.0026(5) C101 0.0165(5) 0.0178(6) 0.0188(6) 0.0004(4) 0.0006(4) -0.0023(4) C102 0.0169(6) 0.0167(6) 0.0236(7) 0.0007(5) -0.0005(5) -0.0028(4) C103 0.0179(6) 0.0187(6) 0.0234(7) -0.0008(5) 0.0007(5) 0.0002(4) C104 0.0160(6) 0.0261(7) 0.0263(7) -0.0078(6) -0.0008(5) 0.0013(5) C105 0.0199(7) 0.0254(7) 0.0355(9) -0.0132(6) -0.0042(6) -0.0006(5) C106 0.0199(6) 0.0196(6) 0.0282(7) -0.0062(5) -0.0012(5) -0.0007(5) C107 0.0170(5) 0.0170(5) 0.0175(6) 0.0022(4) -0.0007(4) 0.0002(4) C108 0.0226(6) 0.0179(6) 0.0177(6) 0.0015(4) -0.0003(5) -0.0023(5) C109 0.0267(7) 0.0165(6) 0.0199(6) 0.0017(5) -0.0042(5) -0.0024(5) C110 0.0254(7) 0.0202(6) 0.0217(7) -0.0034(5) -0.0049(5) 0.0055(5) C111 0.0234(7) 0.0364(9) 0.0198(7) -0.0043(6) 0.0031(5) 0.0033(6) C112 0.0181(6) 0.0304(7) 0.0214(7) 0.0011(6) 0.0032(5) -0.0017(5) C113 0.0179(6) 0.0152(5) 0.0209(6) -0.0021(4) 0.0001(4) -0.0003(4) C114 0.0200(6) 0.0176(6) 0.0220(6) 0.0005(5) 0.0019(5) 0.0011(4) C115 0.0243(7) 0.0182(6) 0.0210(6) -0.0011(5) 0.0028(5) -0.0006(5) C116 0.0194(6) 0.0243(7) 0.0275(8) -0.0062(6) 0.0011(5) 0.0020(5) C117 0.0216(6) 0.0209(6) 0.0223(7) -0.0066(5) 0.0049(5) -0.0035(5) C118 0.0209(6) 0.0198(6) 0.0232(7) -0.0027(5) -0.0015(5) 0.0030(5) C119 0.0205(7) 0.0306(8) 0.0293(8) -0.0079(6) -0.0008(6) 0.0042(6) C120 0.0608(15) 0.0274(9) 0.0342(10) -0.0056(8) -0.0159(10) -0.0094(9) C121 0.0353(9) 0.0320(8) 0.0228(8) -0.0061(6) 0.0093(6) -0.0093(7) C1 0.0210(6) 0.0198(6) 0.0234(7) -0.0045(5) -0.0006(5) -0.0057(5) C2 0.0239(6) 0.0204(6) 0.0177(6) -0.0033(5) -0.0033(5) -0.0039(5) C3 0.0229(7) 0.0239(7) 0.0194(7) -0.0003(5) -0.0055(5) -0.0015(5) C4 0.0173(6) 0.0246(7) 0.0253(7) -0.0005(5) -0.0045(5) -0.0014(5) C5 0.0166(6) 0.0224(6) 0.0249(7) -0.0008(5) -0.0021(5) -0.0042(5) C6 0.0161(6) 0.0223(6) 0.0254(7) -0.0010(5) 0.0033(5) -0.0047(5) C7 0.0251(7) 0.0141(5) 0.0244(7) -0.0027(5) 0.0011(5) -0.0052(5) C8 0.0257(7) 0.0210(6) 0.0167(6) -0.0056(5) 0.0002(5) -0.0029(5) C9 0.0276(7) 0.0258(7) 0.0175(6) 0.0041(5) -0.0055(5) -0.0007(6) C10 0.0169(6) 0.0228(7) 0.0282(7) 0.0012(5) -0.0027(5) 0.0021(5) C11 0.0254(7) 0.0149(5) 0.0239(7) 0.0014(5) 0.0014(5) -0.0058(5) C12 0.0265(7) 0.0144(6) 0.0242(7) -0.0041(5) 0.0003(5) -0.0004(5) C13 0.0264(7) 0.0176(6) 0.0214(7) -0.0066(5) 0.0026(5) -0.0005(5) C14 0.0285(7) 0.0243(6) 0.0139(6) -0.0024(5) 0.0038(5) -0.0034(5) C15 0.0295(7) 0.0253(7) 0.0132(6) 0.0017(5) 0.0000(5) -0.0020(6) C16 0.0262(7) 0.0198(6) 0.0230(7) 0.0055(5) -0.0059(5) 0.0011(5) C17 0.0221(6) 0.0175(6) 0.0293(8) 0.0035(5) -0.0052(5) 0.0035(5) C18 0.0225(6) 0.0159(6) 0.0293(8) 0.0004(5) 0.0006(5) 0.0057(5) C19 0.0276(7) 0.0127(5) 0.0269(7) -0.0003(5) -0.0002(5) 0.0025(5) C20 0.0267(7) 0.0133(5) 0.0249(7) 0.0043(5) 0.0007(5) -0.0017(5) C21 0.0299(7) 0.0177(6) 0.0211(7) 0.0065(5) -0.0005(5) -0.0001(5) C22 0.0302(7) 0.0213(6) 0.0179(6) 0.0049(5) 0.0030(5) -0.0033(5) C23 0.0266(7) 0.0213(6) 0.0195(6) 0.0025(5) 0.0071(5) -0.0055(5) C24 0.0216(6) 0.0205(6) 0.0235(7) 0.0021(5) 0.0035(5) -0.0064(5) C25 0.0211(7) 0.0247(7) 0.0211(7) -0.0010(5) 0.0079(5) -0.0030(5) C26 0.0159(6) 0.0248(7) 0.0252(7) -0.0013(5) 0.0048(5) -0.0020(5) C27 0.0155(6) 0.0227(7) 0.0304(8) -0.0023(6) 0.0029(5) 0.0020(5) C28 0.0200(6) 0.0204(6) 0.0286(8) -0.0033(5) 0.0041(5) 0.0039(5) C29 0.0234(7) 0.0206(6) 0.0233(7) -0.0058(5) 0.0059(5) 0.0003(5) C30 0.0237(7) 0.0238(7) 0.0190(6) -0.0045(5) 0.0072(5) -0.0021(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2303(4) . ? Au1 Cl1 2.2880(4) . ? P1 C101 1.8010(15) . ? P1 C113 1.8032(16) . ? P1 C107 1.8043(15) . ? O1 C104 1.355(2) . ? O1 C119 1.423(2) . ? O2 C110 1.354(2) . ? O2 C120 1.428(3) . ? O3 C117 1.359(2) . ? O3 C121 1.430(3) . ? C101 C102 1.390(2) . ? C101 C106 1.399(2) . ? C102 C103 1.396(2) . ? C103 C104 1.390(2) . ? C104 C105 1.404(2) . ? C105 C106 1.380(2) . ? C107 C108 1.393(2) . ? C107 C112 1.399(2) . ? C108 C109 1.399(2) . ? C109 C110 1.391(2) . ? C110 C111 1.402(3) . ? C111 C112 1.377(3) . ? C113 C114 1.390(2) . ? C113 C118 1.404(2) . ? C114 C115 1.395(2) . ? C115 C117 1.393(2) . ? C116 C118 1.382(2) . ? C116 C117 1.398(3) . ? C1 C7 1.390(2) . ? C1 C2 1.450(2) . ? C1 C5 1.454(2) . ? C2 C8 1.391(2) . ? C2 C3 1.446(2) . ? C3 C9 1.390(2) . ? C3 C4 1.454(3) . ? C4 C10 1.392(2) . ? C4 C5 1.447(2) . ? C5 C6 1.383(2) . ? C6 C26 1.455(2) 3_676 ? C6 C24 1.457(2) 3_676 ? C7 C11 1.451(2) . ? C7 C12 1.453(2) . ? C8 C13 1.446(2) . ? C8 C14 1.456(2) . ? C9 C15 1.447(2) . ? C9 C16 1.456(2) . ? C10 C27 1.444(2) 3_676 ? C10 C17 1.457(2) . ? C11 C24 1.386(2) 3_676 ? C11 C20 1.453(2) 3_676 ? C12 C13 1.387(2) . ? C12 C19 1.448(2) 3_676 ? C13 C29 1.456(2) . ? C14 C15 1.394(2) . ? C14 C30 1.445(3) . ? C15 C22 1.452(2) . ? C16 C17 1.384(3) . ? C16 C21 1.445(2) . ? C17 C18 1.447(2) . ? C18 C19 1.392(2) . ? C18 C28 1.454(2) 3_676 ? C19 C12 1.448(2) 3_676 ? C19 C20 1.449(2) . ? C20 C21 1.392(2) . ? C20 C11 1.453(2) 3_676 ? C21 C22 1.455(2) . ? C22 C23 1.391(2) . ? C23 C25 1.450(2) . ? C23 C24 1.452(2) . ? C24 C11 1.386(2) 3_676 ? C24 C6 1.457(2) 3_676 ? C25 C30 1.392(2) . ? C25 C26 1.448(3) . ? C26 C27 1.395(2) . ? C26 C6 1.455(2) 3_676 ? C27 C10 1.444(2) 3_676 ? C27 C28 1.453(2) . ? C28 C29 1.387(3) . ? C28 C18 1.454(2) 3_676 ? C29 C30 1.455(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 Cl1 175.220(17) . . ? C101 P1 C113 106.82(7) . . ? C101 P1 C107 105.91(7) . . ? C113 P1 C107 105.90(7) . . ? C101 P1 Au1 111.25(5) . . ? C113 P1 Au1 110.54(5) . . ? C107 P1 Au1 115.88(5) . . ? C104 O1 C119 117.82(13) . . ? C110 O2 C120 117.26(16) . . ? C117 O3 C121 117.07(14) . . ? C102 C101 C106 118.99(14) . . ? C102 C101 P1 123.21(11) . . ? C106 C101 P1 117.79(11) . . ? C101 C102 C103 121.29(14) . . ? C104 C103 C102 118.90(14) . . ? O1 C104 C103 125.21(15) . . ? O1 C104 C105 114.41(14) . . ? C103 C104 C105 120.38(14) . . ? C106 C105 C104 119.86(15) . . ? C105 C106 C101 120.55(15) . . ? C108 C107 C112 118.54(14) . . ? C108 C107 P1 122.69(11) . . ? C112 C107 P1 118.77(11) . . ? C107 C108 C109 121.17(14) . . ? C110 C109 C108 119.30(15) . . ? O2 C110 C109 124.73(16) . . ? O2 C110 C111 115.39(16) . . ? C109 C110 C111 119.87(15) . . ? C112 C111 C110 120.12(16) . . ? C111 C112 C107 120.97(15) . . ? C114 C113 C118 118.97(14) . . ? C114 C113 P1 122.63(11) . . ? C118 C113 P1 118.35(12) . . ? C113 C114 C115 121.09(14) . . ? C117 C115 C114 119.17(15) . . ? C118 C116 C117 119.94(15) . . ? O3 C117 C115 124.43(16) . . ? O3 C117 C116 115.28(15) . . ? C115 C117 C116 120.29(15) . . ? C116 C118 C113 120.46(15) . . ? C7 C1 C2 120.23(15) . . ? C7 C1 C5 119.84(15) . . ? C2 C1 C5 108.12(14) . . ? C8 C2 C3 120.32(15) . . ? C8 C2 C1 119.60(15) . . ? C3 C2 C1 108.06(14) . . ? C9 C3 C2 119.85(16) . . ? C9 C3 C4 120.14(15) . . ? C2 C3 C4 107.88(14) . . ? C10 C4 C5 119.51(17) . . ? C10 C4 C3 120.18(15) . . ? C5 C4 C3 108.26(14) . . ? C6 C5 C4 120.32(15) . . ? C6 C5 C1 119.87(15) . . ? C4 C5 C1 107.68(15) . . ? C5 C6 C26 120.34(15) . 3_676 ? C5 C6 C24 120.31(15) . 3_676 ? C26 C6 C24 107.22(15) 3_676 3_676 ? C1 C7 C11 120.26(15) . . ? C1 C7 C12 119.91(15) . . ? C11 C7 C12 107.78(14) . . ? C2 C8 C13 120.22(15) . . ? C2 C8 C14 120.02(15) . . ? C13 C8 C14 107.98(14) . . ? C3 C9 C15 120.08(16) . . ? C3 C9 C16 119.76(16) . . ? C15 C9 C16 108.25(15) . . ? C4 C10 C27 120.50(16) . 3_676 ? C4 C10 C17 119.42(16) . . ? C27 C10 C17 108.15(15) 3_676 . ? C24 C11 C7 119.86(15) 3_676 . ? C24 C11 C20 119.84(15) 3_676 3_676 ? C7 C11 C20 108.13(14) . 3_676 ? C13 C12 C19 120.20(15) . 3_676 ? C13 C12 C7 119.77(15) . . ? C19 C12 C7 108.06(14) 3_676 . ? C12 C13 C8 120.27(15) . . ? C12 C13 C29 119.99(15) . . ? C8 C13 C29 108.01(14) . . ? C15 C14 C30 120.30(15) . . ? C15 C14 C8 119.29(15) . . ? C30 C14 C8 108.16(15) . . ? C14 C15 C9 120.44(15) . . ? C14 C15 C22 119.69(16) . . ? C9 C15 C22 108.06(15) . . ? C17 C16 C21 120.13(16) . . ? C17 C16 C9 120.06(15) . . ? C21 C16 C9 107.60(15) . . ? C16 C17 C18 120.24(15) . . ? C16 C17 C10 120.43(15) . . ? C18 C17 C10 107.89(15) . . ? C19 C18 C17 119.85(15) . . ? C19 C18 C28 120.14(16) . 3_676 ? C17 C18 C28 107.98(14) . 3_676 ? C18 C19 C12 119.85(15) . 3_676 ? C18 C19 C20 119.92(15) . . ? C12 C19 C20 108.22(14) 3_676 . ? C21 C20 C19 119.93(15) . . ? C21 C20 C11 120.29(15) . 3_676 ? C19 C20 C11 107.81(14) . 3_676 ? C20 C21 C16 119.94(16) . . ? C20 C21 C22 119.57(15) . . ? C16 C21 C22 108.46(14) . . ? C23 C22 C15 119.87(15) . . ? C23 C22 C21 120.17(15) . . ? C15 C22 C21 107.63(15) . . ? C22 C23 C25 120.34(15) . . ? C22 C23 C24 119.89(15) . . ? C25 C23 C24 107.78(15) . . ? C11 C24 C23 120.23(15) 3_676 . ? C11 C24 C6 119.86(15) 3_676 3_676 ? C23 C24 C6 108.42(14) . 3_676 ? C30 C25 C26 120.01(15) . . ? C30 C25 C23 119.72(16) . . ? C26 C25 C23 108.17(14) . . ? C27 C26 C25 120.10(15) . . ? C27 C26 C6 119.35(17) . 3_676 ? C25 C26 C6 108.42(14) . 3_676 ? C26 C27 C10 119.97(15) . 3_676 ? C26 C27 C28 119.85(16) . . ? C10 C27 C28 107.97(15) 3_676 . ? C29 C28 C27 120.07(16) . . ? C29 C28 C18 119.82(15) . 3_676 ? C27 C28 C18 108.01(15) . 3_676 ? C28 C29 C30 120.05(15) . . ? C28 C29 C13 120.00(15) . . ? C30 C29 C13 107.87(15) . . ? C25 C30 C14 120.08(15) . . ? C25 C30 C29 119.92(16) . . ? C14 C30 C29 107.97(14) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 39.02 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 3.371 _refine_diff_density_min -0.632 _refine_diff_density_rms 0.156 data_C60_2Panis3AuCl_298K _database_code_depnum_ccdc_archive 'CCDC 672389' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60, 2(C21 H21 Au Cl O3 P)' _chemical_formula_sum 'C102 H42 Au2 Cl2 O6 P2' _chemical_formula_weight 1890.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.8831(3) _cell_length_b 19.0041(6) _cell_length_c 16.5771(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.2430(10) _cell_angle_gamma 90.00 _cell_volume 3428.50(18) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour black _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.831 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1848 _exptl_absorpt_coefficient_mu 4.467 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.441 _exptl_absorpt_correction_T_max 0.501 _exptl_absorpt_process_details ; SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998). ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'AXS Bruker, SMART APEX' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27762 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0297 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 26.42 _reflns_number_total 7051 _reflns_number_gt 5555 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SMART32 (Bruker AXS)' _computing_data_reduction 'SMART32 (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.0b (Crystal-Impact, 2005)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+2.7332P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7051 _refine_ls_number_parameters 598 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0587 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.1248 _refine_ls_wR_factor_gt 0.1078 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 1.00749(2) -0.019912(12) 0.235604(17) 0.06547(12) Uani 1 1 d . . . Cl1 Cl 1.01293(18) -0.13386(9) 0.27744(15) 0.0954(6) Uani 1 1 d . . . P1 P 0.99841(13) 0.08912(7) 0.18615(9) 0.0550(3) Uani 1 1 d . . . O1 O 0.4840(4) 0.1564(3) 0.0962(4) 0.0934(16) Uani 1 1 d . . . O2 O 1.1587(5) 0.3100(3) 0.4172(3) 0.0948(16) Uani 1 1 d . . . O3 O 1.3143(5) 0.1185(3) -0.1034(3) 0.0882(15) Uani 1 1 d . . . C101 C 0.8427(5) 0.1134(3) 0.1610(3) 0.0515(12) Uani 1 1 d . . . C102 C 0.7981(5) 0.1809(3) 0.1686(4) 0.0604(15) Uani 1 1 d . . . C103 C 0.6790(5) 0.1980(3) 0.1477(4) 0.0589(14) Uani 1 1 d . . . C104 C 0.6026(5) 0.1460(3) 0.1190(4) 0.0626(15) Uani 1 1 d . . . C105 C 0.6449(6) 0.0778(4) 0.1126(5) 0.0722(18) Uani 1 1 d . . . C106 C 0.7642(6) 0.0619(3) 0.1333(4) 0.0659(16) Uani 1 1 d . . . C107 C 1.0543(5) 0.1573(3) 0.2525(3) 0.0532(12) Uani 1 1 d . . . C108 C 1.1399(6) 0.2070(3) 0.2311(4) 0.0617(14) Uani 1 1 d . . . C109 C 1.1782(6) 0.2598(3) 0.2841(4) 0.0656(16) Uani 1 1 d . . . C110 C 1.1280(6) 0.2624(3) 0.3601(4) 0.0685(16) Uani 1 1 d . . . C111 C 1.0419(7) 0.2131(5) 0.3830(4) 0.079(2) Uani 1 1 d . . . C112 C 1.0075(6) 0.1607(4) 0.3299(4) 0.0699(17) Uani 1 1 d . . . C113 C 1.0864(5) 0.0970(3) 0.0945(3) 0.0547(12) Uani 1 1 d . . . C114 C 1.0487(6) 0.1360(3) 0.0294(4) 0.0649(16) Uani 1 1 d . . . C115 C 1.1195(6) 0.1442(3) -0.0394(4) 0.0662(15) Uani 1 1 d . . . C116 C 1.2736(7) 0.0726(4) 0.0226(5) 0.078(2) Uani 1 1 d . . . C117 C 1.2330(6) 0.1129(3) -0.0407(4) 0.0686(17) Uani 1 1 d . . . C118 C 1.2001(6) 0.0639(4) 0.0900(4) 0.0686(16) Uani 1 1 d . . . C119 C 0.4327(7) 0.2243(5) 0.1007(7) 0.090(2) Uani 1 1 d . . . C120 C 1.2428(19) 0.3633(8) 0.3961(10) 0.138(6) Uani 1 1 d . . . C121 C 1.2874(11) 0.1688(6) -0.1645(6) 0.101(3) Uani 1 1 d . . . H102 H 0.843(5) 0.211(3) 0.186(3) 0.055(16) Uiso 1 1 d . . . H103 H 0.655(4) 0.239(3) 0.156(3) 0.042(13) Uiso 1 1 d . . . H105 H 0.597(7) 0.048(4) 0.088(4) 0.09(2) Uiso 1 1 d . . . H106 H 0.796(6) 0.014(3) 0.131(4) 0.062(18) Uiso 1 1 d . . . H108 H 1.173(5) 0.205(3) 0.184(4) 0.071(19) Uiso 1 1 d . . . H109 H 1.243(5) 0.286(3) 0.266(4) 0.08(2) Uiso 1 1 d . . . H111 H 1.017(6) 0.220(4) 0.431(5) 0.09(2) Uiso 1 1 d . . . H112 H 0.949(7) 0.138(4) 0.350(5) 0.10(3) Uiso 1 1 d . . . H114 H 0.981(5) 0.153(3) 0.030(4) 0.061(18) Uiso 1 1 d . . . H115 H 1.089(6) 0.165(3) -0.085(4) 0.08(2) Uiso 1 1 d . . . H116 H 1.348(7) 0.048(4) 0.020(4) 0.09(2) Uiso 1 1 d . . . H118 H 1.231(6) 0.038(3) 0.136(4) 0.063(17) Uiso 1 1 d . . . H19A H 0.354(6) 0.221(3) 0.082(3) 0.061(16) Uiso 1 1 d . . . H19B H 0.441(8) 0.232(5) 0.158(6) 0.14(4) Uiso 1 1 d . . . H19C H 0.484(8) 0.261(5) 0.084(5) 0.11(3) Uiso 1 1 d . . . H20A H 1.328(11) 0.343(7) 0.384(9) 0.19(7) Uiso 1 1 d . . . H20B H 1.255(10) 0.385(6) 0.437(7) 0.14(4) Uiso 1 1 d . . . H20C H 1.245(11) 0.377(6) 0.355(7) 0.14(5) Uiso 1 1 d . . . H21A H 1.219(11) 0.146(6) -0.186(7) 0.17(5) Uiso 1 1 d . . . H21B H 1.268(7) 0.214(5) -0.141(5) 0.12(3) Uiso 1 1 d . . . H21C H 1.347(7) 0.166(4) -0.198(5) 0.10(3) Uiso 1 1 d . . . C1 C 0.6992(9) 1.1191(6) 0.5982(7) 0.108(3) Uani 1 1 d . . . C2 C 0.6477(9) 1.0832(6) 0.6638(5) 0.100(3) Uani 1 1 d . . . C3 C 0.6927(13) 1.0144(8) 0.6701(7) 0.131(4) Uani 1 1 d . . . C4 C 0.7923(9) 1.0072(8) 0.5904(8) 0.121(4) Uani 1 1 d . . . C5 C 0.7875(7) 1.0708(6) 0.5559(7) 0.103(3) Uani 1 1 d . . . C6 C 0.7912(7) 1.0784(6) 0.4744(7) 0.103(3) Uani 1 1 d . . . C7 C 0.6278(10) 1.1639(4) 0.5506(6) 0.099(3) Uani 1 1 d . . . C8 C 0.5247(8) 1.0947(5) 0.6824(5) 0.089(2) Uani 1 1 d . . . C9 C 0.6346(18) 0.9617(9) 0.6879(8) 0.151(5) Uani 1 1 d . . . C10 C 0.7975(9) 0.9477(8) 0.5560(12) 0.146(5) Uani 1 1 d . . . C11 C 0.6357(13) 1.1630(5) 0.4538(11) 0.152(6) Uani 1 1 d . . . C12 C 0.5037(12) 1.1748(4) 0.5682(7) 0.113(3) Uani 1 1 d . . . C13 C 0.4536(10) 1.1413(4) 0.6330(6) 0.100(3) Uani 1 1 d . . . C14 C 0.4513(10) 1.0347(5) 0.7067(4) 0.094(2) Uani 1 1 d . . . C15 C 0.5106(13) 0.9684(7) 0.7091(5) 0.111(3) Uani 1 1 d . . . C16 C 0.6546(14) 0.8870(6) 0.6352(9) 0.134(5) Uani 1 1 d . . . C17 C 0.7241(12) 0.8911(12) 0.5853(15) 0.218(12) Uani 1 1 d . . . C18 C 0.6809(13) 0.8486(6) 0.5077(9) 0.123(4) Uani 1 1 d . . . C19 C 0.5682(12) 0.8191(4) 0.5032(7) 0.105(3) Uani 1 1 d . . . C20 C 0.4860(10) 0.8269(4) 0.5761(7) 0.102(3) Uani 1 1 d . . . C21 C 0.5349(12) 0.8610(5) 0.6395(6) 0.113(3) Uani 1 1 d . . . C22 C 0.4493(15) 0.9092(6) 0.6814(5) 0.131(4) Uani 1 1 d . . . C23 C 0.3289(11) 0.9155(6) 0.6508(6) 0.103(3) Uani 1 1 d . . . C24 C 0.2892(11) 0.8741(6) 0.5667(11) 0.161(7) Uani 1 1 d . . . C25 C 0.2680(10) 0.9818(6) 0.6461(7) 0.116(4) Uani 1 1 d . . . C26 C 0.1973(7) 0.9884(6) 0.5746(6) 0.098(3) Uani 1 1 d . . . C27 C 0.1932(7) 1.0528(6) 0.5312(9) 0.112(3) Uani 1 1 d . . . C28 C 0.2630(11) 1.1140(6) 0.5587(13) 0.156(6) Uani 1 1 d . . . C29 C 0.3225(12) 1.1089(8) 0.6250(7) 0.131(5) Uani 1 1 d . . . C30 C 0.3265(9) 1.0400(5) 0.6730(6) 0.101(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.06786(18) 0.04626(16) 0.0822(2) 0.01138(10) -0.00738(12) -0.00502(10) Cl1 0.0979(13) 0.0519(9) 0.1361(17) 0.0288(10) -0.0181(12) -0.0082(8) P1 0.0565(8) 0.0448(7) 0.0638(9) 0.0036(6) 0.0006(6) -0.0028(6) O1 0.052(2) 0.097(4) 0.131(4) -0.037(3) -0.020(3) 0.004(2) O2 0.120(4) 0.086(3) 0.079(3) -0.028(3) -0.017(3) 0.006(3) O3 0.082(3) 0.095(4) 0.087(3) -0.023(3) 0.030(3) -0.012(3) C101 0.051(3) 0.053(3) 0.051(3) 0.001(2) 0.003(2) -0.006(2) C102 0.056(3) 0.049(3) 0.076(4) 0.004(3) -0.004(3) -0.013(3) C103 0.061(3) 0.041(3) 0.075(4) -0.003(3) 0.005(3) -0.001(3) C104 0.057(3) 0.071(4) 0.060(3) -0.012(3) 0.001(3) -0.004(3) C105 0.062(4) 0.068(4) 0.087(5) -0.022(4) -0.011(3) -0.008(3) C106 0.069(4) 0.055(3) 0.074(4) -0.015(3) -0.007(3) -0.003(3) C107 0.051(3) 0.051(3) 0.057(3) 0.010(2) 0.000(2) 0.002(2) C108 0.074(4) 0.056(3) 0.055(4) 0.004(3) 0.005(3) -0.011(3) C109 0.079(4) 0.050(3) 0.068(4) 0.008(3) -0.007(3) -0.008(3) C110 0.076(4) 0.065(4) 0.065(4) -0.005(3) -0.011(3) 0.010(3) C111 0.077(4) 0.104(6) 0.055(4) -0.012(4) 0.009(3) 0.006(4) C112 0.049(3) 0.090(5) 0.070(4) -0.001(4) 0.013(3) -0.005(3) C113 0.060(3) 0.046(3) 0.058(3) -0.006(2) 0.002(2) 0.000(2) C114 0.062(4) 0.056(3) 0.077(4) 0.001(3) 0.009(3) 0.008(3) C115 0.079(4) 0.057(3) 0.063(4) -0.003(3) 0.008(3) 0.001(3) C116 0.061(4) 0.083(5) 0.089(5) -0.030(4) 0.004(4) 0.010(4) C117 0.067(4) 0.065(4) 0.074(4) -0.029(3) 0.013(3) -0.012(3) C118 0.063(4) 0.071(4) 0.072(4) -0.011(3) -0.006(3) 0.010(3) C119 0.052(4) 0.095(6) 0.123(8) -0.021(5) -0.003(4) 0.008(4) C120 0.209(18) 0.104(8) 0.102(10) -0.035(8) -0.029(10) -0.048(10) C121 0.115(7) 0.096(6) 0.094(7) -0.023(5) 0.050(6) -0.029(6) C1 0.098(6) 0.112(7) 0.113(7) -0.044(6) -0.002(6) -0.048(6) C2 0.105(7) 0.117(7) 0.078(5) -0.037(5) -0.026(5) -0.021(6) C3 0.147(11) 0.154(12) 0.089(8) -0.005(7) -0.069(8) -0.003(9) C4 0.072(6) 0.153(11) 0.139(10) 0.016(9) -0.049(6) -0.012(7) C5 0.065(5) 0.127(8) 0.116(8) -0.027(7) -0.003(5) -0.035(5) C6 0.063(5) 0.113(7) 0.133(8) 0.013(6) 0.015(5) -0.036(5) C7 0.123(8) 0.058(4) 0.115(7) -0.015(5) -0.001(6) -0.037(5) C8 0.098(6) 0.103(6) 0.065(4) -0.036(4) 0.000(4) -0.011(5) C9 0.192(16) 0.166(13) 0.095(8) 0.050(9) -0.073(10) -0.014(12) C10 0.065(6) 0.148(11) 0.226(18) 0.065(13) -0.025(8) 0.013(7) C11 0.128(10) 0.058(5) 0.271(19) 0.065(8) 0.015(11) -0.030(6) C12 0.156(9) 0.046(4) 0.138(9) -0.031(5) -0.011(8) -0.004(5) C13 0.155(9) 0.049(4) 0.096(6) -0.031(4) 0.043(6) -0.012(5) C14 0.136(8) 0.102(6) 0.043(4) -0.014(4) 0.022(4) 0.001(6) C15 0.148(10) 0.138(10) 0.048(4) 0.014(5) -0.005(5) -0.009(8) C16 0.144(11) 0.086(7) 0.171(12) 0.065(8) -0.073(9) -0.015(7) C17 0.078(8) 0.26(2) 0.32(3) 0.22(2) -0.005(11) 0.035(10) C18 0.127(9) 0.080(6) 0.163(11) 0.041(7) 0.033(9) 0.057(7) C19 0.145(9) 0.042(4) 0.129(8) -0.006(4) -0.012(7) 0.018(5) C20 0.122(7) 0.057(4) 0.127(8) 0.036(5) -0.006(6) -0.006(5) C21 0.178(11) 0.070(5) 0.090(6) 0.042(5) 0.011(7) 0.021(7) C22 0.237(14) 0.098(7) 0.057(5) 0.031(5) 0.022(7) -0.025(9) C23 0.127(8) 0.102(7) 0.081(6) 0.022(5) 0.036(6) -0.038(7) C24 0.090(7) 0.078(7) 0.32(2) 0.062(11) 0.046(10) -0.027(6) C25 0.113(8) 0.143(10) 0.094(7) -0.017(6) 0.063(6) -0.032(7) C26 0.052(4) 0.150(9) 0.094(6) -0.006(6) 0.028(4) -0.013(5) C27 0.052(4) 0.107(7) 0.178(11) -0.015(8) 0.022(5) 0.015(5) C28 0.103(8) 0.091(7) 0.274(19) -0.017(10) 0.075(11) 0.043(6) C29 0.128(9) 0.167(12) 0.098(7) -0.058(8) -0.003(6) 0.081(9) C30 0.112(7) 0.102(6) 0.090(6) -0.044(5) 0.066(5) -0.039(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2304(14) . ? Au1 Cl1 2.2745(17) . ? P1 C101 1.803(5) . ? P1 C107 1.803(6) . ? P1 C113 1.805(6) . ? O1 C104 1.358(7) . ? O1 C119 1.408(10) . ? O2 C110 1.350(7) . ? O2 C120 1.411(16) . ? O3 C117 1.371(8) . ? O3 C121 1.421(12) . ? C101 C102 1.377(8) . ? C101 C106 1.377(7) . ? C102 C103 1.379(8) . ? C103 C104 1.376(8) . ? C104 C105 1.381(9) . ? C105 C106 1.375(9) . ? C107 C108 1.374(8) . ? C107 C112 1.384(9) . ? C108 C109 1.396(8) . ? C109 C110 1.377(10) . ? C110 C111 1.379(10) . ? C111 C112 1.381(10) . ? C113 C114 1.370(8) . ? C113 C118 1.391(8) . ? C114 C115 1.389(9) . ? C115 C117 1.371(9) . ? C116 C117 1.372(10) . ? C116 C118 1.387(10) . ? C1 C7 1.395(14) . ? C1 C2 1.402(14) . ? C1 C5 1.504(14) . ? C2 C8 1.391(12) . ? C2 C3 1.400(15) . ? C3 C9 1.222(16) . ? C3 C4 1.72(2) . ? C4 C10 1.268(19) . ? C4 C5 1.338(16) . ? C5 C6 1.359(13) . ? C6 C24 1.428(16) 3_676 ? C6 C26 1.514(14) 3_676 ? C7 C12 1.398(13) . ? C7 C11 1.608(18) . ? C8 C13 1.431(12) . ? C8 C14 1.449(12) . ? C9 C15 1.401(18) . ? C9 C16 1.68(2) . ? C10 C17 1.427(19) . ? C10 C27 1.450(18) 3_676 ? C11 C24 1.132(15) 3_676 ? C11 C20 1.425(15) 3_676 ? C12 C13 1.365(13) . ? C12 C19 1.421(13) 3_676 ? C13 C29 1.559(16) . ? C14 C15 1.417(14) . ? C14 C30 1.471(14) . ? C15 C22 1.385(14) . ? C16 C17 1.13(2) . ? C16 C21 1.395(16) . ? C17 C18 1.59(3) . ? C18 C19 1.350(15) . ? C18 C28 1.447(18) 3_676 ? C19 C12 1.421(13) 3_676 ? C19 C20 1.514(15) . ? C20 C21 1.344(14) . ? C20 C11 1.425(15) 3_676 ? C21 C22 1.480(15) . ? C22 C23 1.409(15) . ? C23 C25 1.425(14) . ? C23 C24 1.657(19) . ? C24 C11 1.132(15) 3_676 ? C24 C6 1.428(16) 3_676 ? C25 C30 1.351(12) . ? C25 C26 1.416(15) . ? C26 C27 1.420(15) . ? C26 C6 1.514(14) 3_676 ? C27 C10 1.450(18) 3_676 ? C27 C28 1.462(17) . ? C28 C29 1.277(19) . ? C28 C18 1.447(18) 3_676 ? C29 C30 1.532(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 Cl1 176.04(7) . . ? C101 P1 C107 105.7(2) . . ? C101 P1 C113 106.6(3) . . ? C107 P1 C113 105.9(2) . . ? C101 P1 Au1 111.30(18) . . ? C107 P1 Au1 115.44(18) . . ? C113 P1 Au1 111.33(18) . . ? C104 O1 C119 119.6(6) . . ? C110 O2 C120 117.9(8) . . ? C117 O3 C121 117.4(7) . . ? C102 C101 C106 118.3(5) . . ? C102 C101 P1 123.3(4) . . ? C106 C101 P1 118.4(4) . . ? C101 C102 C103 121.9(6) . . ? C104 C103 C102 118.9(6) . . ? O1 C104 C103 124.3(6) . . ? O1 C104 C105 115.6(6) . . ? C103 C104 C105 120.0(6) . . ? C106 C105 C104 120.1(6) . . ? C105 C106 C101 120.8(6) . . ? C108 C107 C112 117.4(6) . . ? C108 C107 P1 124.3(5) . . ? C112 C107 P1 118.3(5) . . ? C107 C108 C109 122.2(6) . . ? C110 C109 C108 118.9(6) . . ? O2 C110 C109 124.6(7) . . ? O2 C110 C111 115.4(6) . . ? C109 C110 C111 120.0(6) . . ? C110 C111 C112 119.8(7) . . ? C111 C112 C107 121.7(7) . . ? C114 C113 C118 117.8(6) . . ? C114 C113 P1 123.3(4) . . ? C118 C113 P1 118.9(5) . . ? C113 C114 C115 122.9(6) . . ? C117 C115 C114 117.9(7) . . ? C117 C116 C118 119.9(7) . . ? C115 C117 O3 124.2(7) . . ? C115 C117 C116 121.2(6) . . ? O3 C117 C116 114.6(6) . . ? C116 C118 C113 120.4(7) . . ? C7 C1 C2 120.8(10) . . ? C7 C1 C5 117.6(10) . . ? C2 C1 C5 108.9(10) . . ? C8 C2 C3 117.8(11) . . ? C8 C2 C1 118.9(10) . . ? C3 C2 C1 111.7(11) . . ? C9 C3 C2 127.1(17) . . ? C9 C3 C4 116.7(15) . . ? C2 C3 C4 103.9(12) . . ? C10 C4 C5 127.9(14) . . ? C10 C4 C3 116.5(14) . . ? C5 C4 C3 103.5(12) . . ? C4 C5 C6 121.3(11) . . ? C4 C5 C1 112.0(11) . . ? C6 C5 C1 114.9(11) . . ? C5 C6 C24 121.3(12) . 3_676 ? C5 C6 C26 116.5(10) . 3_676 ? C24 C6 C26 109.0(11) 3_676 3_676 ? C1 C7 C12 120.6(10) . . ? C1 C7 C11 121.7(10) . . ? C12 C7 C11 105.4(10) . . ? C2 C8 C13 119.3(9) . . ? C2 C8 C14 118.1(9) . . ? C13 C8 C14 110.4(8) . . ? C3 C9 C15 119.1(17) . . ? C3 C9 C16 119.9(17) . . ? C15 C9 C16 109.5(13) . . ? C4 C10 C17 120(2) . . ? C4 C10 C27 117.3(13) . 3_676 ? C17 C10 C27 112.1(19) . 3_676 ? C24 C11 C20 130.6(18) 3_676 3_676 ? C24 C11 C7 110.4(15) 3_676 . ? C20 C11 C7 107.0(12) 3_676 . ? C13 C12 C7 119.0(11) . . ? C13 C12 C19 118.3(11) . 3_676 ? C7 C12 C19 111.6(11) . 3_676 ? C12 C13 C8 121.4(10) . . ? C12 C13 C29 119.1(11) . . ? C8 C13 C29 107.2(8) . . ? C15 C14 C8 117.1(10) . . ? C15 C14 C30 119.4(9) . . ? C8 C14 C30 110.5(8) . . ? C22 C15 C9 107.8(13) . . ? C22 C15 C14 119.7(12) . . ? C9 C15 C14 120.8(12) . . ? C17 C16 C21 133.8(19) . . ? C17 C16 C9 114.3(18) . . ? C21 C16 C9 98.6(14) . . ? C16 C17 C10 133(3) . . ? C16 C17 C18 111.2(18) . . ? C10 C17 C18 105.7(17) . . ? C19 C18 C28 123.2(14) . 3_676 ? C19 C18 C17 121.4(11) . . ? C28 C18 C17 104.0(13) 3_676 . ? C18 C19 C12 120.6(12) . 3_676 ? C18 C19 C20 117.1(10) . . ? C12 C19 C20 109.4(10) 3_676 . ? C21 C20 C11 124.9(12) . 3_676 ? C21 C20 C19 116.0(10) . . ? C11 C20 C19 106.7(11) 3_676 . ? C20 C21 C16 119.9(11) . . ? C20 C21 C22 114.6(12) . . ? C16 C21 C22 113.2(12) . . ? C15 C22 C23 119.7(12) . . ? C15 C22 C21 110.8(13) . . ? C23 C22 C21 118.1(11) . . ? C22 C23 C25 121.8(10) . . ? C22 C23 C24 120.1(10) . . ? C25 C23 C24 104.8(10) . . ? C11 C24 C6 133.8(19) 3_676 3_676 ? C11 C24 C23 111.2(15) 3_676 . ? C6 C24 C23 104.9(11) 3_676 . ? C30 C25 C26 117.1(12) . . ? C30 C25 C23 119.2(12) . . ? C26 C25 C23 112.0(10) . . ? C25 C26 C27 121.1(11) . . ? C25 C26 C6 109.2(10) . 3_676 ? C27 C26 C6 117.0(9) . 3_676 ? C26 C27 C10 119.8(11) . 3_676 ? C26 C27 C28 120.9(13) . . ? C10 C27 C28 106.1(14) 3_676 . ? C29 C28 C18 118.6(15) . 3_676 ? C29 C28 C27 117.9(15) . . ? C18 C28 C27 112.0(16) 3_676 . ? C28 C29 C30 121.7(14) . . ? C28 C29 C13 120.2(14) . . ? C30 C29 C13 105.7(8) . . ? C25 C30 C14 120.2(11) . . ? C25 C30 C29 121.2(11) . . ? C14 C30 C29 106.2(8) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.691 _refine_diff_density_min -0.529 _refine_diff_density_rms 0.118 # Attachment 'C60_2Ptol3AuCl.cif' data_C602Ptol3AuCl _database_code_depnum_ccdc_archive 'CCDC 672390' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60, 2(C21 H21 Au Cl P)' _chemical_formula_sum 'C102 H42 Au2 Cl2 P2' _chemical_formula_weight 1794.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 12.3426(2) _cell_length_b 12.3426(2) _cell_length_c 73.352(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 9677.3(4) _cell_formula_units_Z 6 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'trigonal plate' _exptl_crystal_colour violet _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.847 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5256 _exptl_absorpt_coefficient_mu 4.735 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.4510 _exptl_absorpt_correction_T_max 0.7977 _exptl_absorpt_process_details ; SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998). ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'AXS Bruker, SMART APEX' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32256 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_sigmaI/netI 0.0116 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -91 _diffrn_reflns_limit_l_max 92 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 26.76 _reflns_number_total 2303 _reflns_number_gt 1720 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SMART32 (Bruker AXS)' _computing_data_reduction 'SMART32 (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 3.0b (Crystal-Impact, 2005)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+43.0730P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2303 _refine_ls_number_parameters 164 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0297 _refine_ls_R_factor_gt 0.0205 _refine_ls_wR_factor_ref 0.0623 _refine_ls_wR_factor_gt 0.0560 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.258 _refine_ls_shift/su_mean 0.004 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.6667 0.3333 0.409237(2) 0.02140(8) Uani 1 3 d S . . Cl1 Cl 0.6667 0.3333 0.440303(17) 0.0316(3) Uani 1 3 d S . . P1 P 0.6667 0.3333 0.378916(17) 0.0192(2) Uani 1 3 d S . . C1 C 0.7019(3) 0.2196(3) 0.36926(4) 0.0239(6) Uani 1 1 d . . . C2 C 0.6392(3) 0.1478(3) 0.35407(4) 0.0262(6) Uani 1 1 d . . . H2 H 0.5731 0.1552 0.3487 0.031 Uiso 1 1 calc R . . C3 C 0.6729(3) 0.0654(3) 0.34675(4) 0.0269(6) Uani 1 1 d . . . H3 H 0.6296 0.0169 0.3364 0.032 Uiso 1 1 calc R . . C4 C 0.7691(3) 0.0526(3) 0.35432(4) 0.0284(7) Uani 1 1 d . . . C5 C 0.8319(3) 0.1255(3) 0.36950(5) 0.0297(7) Uani 1 1 d . . . H5 H 0.8993 0.1195 0.3747 0.036 Uiso 1 1 calc R . . C6 C 0.7973(3) 0.2060(3) 0.37704(4) 0.0237(6) Uani 1 1 d . . . H6 H 0.8389 0.2525 0.3876 0.028 Uiso 1 1 calc R . . C7 C 0.8029(3) -0.0412(3) 0.34691(5) 0.0419(9) Uani 1 1 d . . . H7A H 0.8900 -0.0143 0.3500 0.063 Uiso 1 1 calc R . . H7B H 0.7928 -0.0464 0.3336 0.063 Uiso 1 1 calc R . . H7C H 0.7477 -0.1235 0.3523 0.063 Uiso 1 1 calc R . . C8 C 0.5362(3) 0.5823(3) 0.43855(4) 0.0265(7) Uani 1 1 d . . . C9 C 0.5844(3) 0.6061(3) 0.41995(4) 0.0274(7) Uani 1 1 d . . . C10 C 0.4971(3) 0.5035(3) 0.40864(4) 0.0270(6) Uani 1 1 d . . . C11 C 0.3935(3) 0.4153(3) 0.42001(4) 0.0276(7) Uani 1 1 d . . . C12 C 0.4184(3) 0.4643(3) 0.43854(4) 0.0275(7) Uani 1 1 d . . . C13 C 0.5502(3) 0.6797(3) 0.44942(4) 0.0272(7) Uani 1 1 d . . . C14 C 0.3201(3) 0.4502(3) 0.44936(4) 0.0273(7) Uani 1 1 d . . . C15 C 0.1933(3) 0.3864(3) 0.44240(4) 0.0277(6) Uani 1 1 d . . . C16 C 0.3354(3) 0.5526(3) 0.46089(4) 0.0270(7) Uani 1 1 d . . . C17 C 0.2176(3) 0.5527(3) 0.46088(4) 0.0271(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.02304(9) 0.02304(9) 0.01812(11) 0.000 0.000 0.01152(5) Cl1 0.0377(4) 0.0377(4) 0.0195(6) 0.000 0.000 0.0188(2) P1 0.0194(4) 0.0194(4) 0.0189(6) 0.000 0.000 0.00969(18) C1 0.0259(15) 0.0220(14) 0.0228(14) 0.0015(12) 0.0030(12) 0.0113(12) C2 0.0283(16) 0.0260(15) 0.0226(15) 0.0020(12) -0.0012(12) 0.0122(13) C3 0.0288(16) 0.0246(15) 0.0229(14) -0.0005(12) 0.0004(12) 0.0101(13) C4 0.0249(15) 0.0212(15) 0.0351(17) 0.0012(13) 0.0044(13) 0.0086(13) C5 0.0266(16) 0.0320(17) 0.0337(16) 0.0004(13) -0.0024(13) 0.0171(15) C6 0.0221(15) 0.0203(14) 0.0258(13) -0.0022(12) -0.0031(12) 0.0084(11) C7 0.0359(19) 0.037(2) 0.056(2) -0.0151(17) -0.0053(17) 0.0206(16) C8 0.0254(16) 0.0352(18) 0.0259(16) 0.0053(13) -0.0030(13) 0.0203(15) C9 0.0241(15) 0.0364(18) 0.0305(17) 0.0012(14) -0.0018(13) 0.0217(14) C10 0.0287(16) 0.0290(16) 0.0332(16) -0.0003(14) 0.0031(14) 0.0219(13) C11 0.0351(17) 0.0233(15) 0.0323(17) 0.0030(13) 0.0022(14) 0.0206(14) C12 0.0362(18) 0.0284(17) 0.0267(16) 0.0060(13) -0.0017(13) 0.0227(15) C13 0.0246(16) 0.0358(18) 0.0238(16) 0.0037(13) -0.0071(12) 0.0171(14) C14 0.0352(18) 0.0248(16) 0.0233(15) 0.0094(12) 0.0025(13) 0.0159(14) C15 0.0319(17) 0.0216(14) 0.0266(14) 0.0110(12) 0.0066(14) 0.0113(14) C16 0.0353(18) 0.0316(17) 0.0153(14) 0.0071(12) 0.0019(13) 0.0177(15) C17 0.0312(17) 0.0349(18) 0.0145(13) 0.0064(13) 0.0076(12) 0.0159(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P1 2.2241(13) . ? Au1 Cl1 2.2788(13) . ? P1 C1 1.809(3) . ? P1 C1 1.809(3) 2_655 ? P1 C1 1.809(3) 3_665 ? C1 C2 1.393(4) . ? C1 C6 1.392(4) . ? C2 C3 1.385(4) . ? C3 C4 1.389(4) . ? C4 C5 1.397(4) . ? C4 C7 1.514(4) . ? C5 C6 1.378(4) . ? C8 C13 1.380(4) . ? C8 C12 1.455(4) . ? C8 C9 1.459(4) . ? C9 C9 1.381(6) 11_565 ? C9 C10 1.445(4) . ? C10 C15 1.392(4) 12 ? C10 C11 1.457(4) . ? C11 C11 1.377(6) 12 ? C11 C12 1.457(4) . ? C12 C14 1.386(4) . ? C13 C15 1.454(4) 2_665 ? C13 C17 1.457(4) 2_665 ? C14 C15 1.448(4) . ? C14 C16 1.452(4) . ? C15 C10 1.391(4) 12 ? C15 C13 1.453(4) 3_565 ? C16 C17 1.383(4) 2_665 ? C16 C17 1.454(4) . ? C17 C16 1.383(4) 3_565 ? C17 C13 1.457(4) 3_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 Cl1 180.0 . . ? C1 P1 C1 105.65(11) . 2_655 ? C1 P1 C1 105.66(11) . 3_665 ? C1 P1 C1 105.66(11) 2_655 3_665 ? C1 P1 Au1 113.06(10) . . ? C1 P1 Au1 113.06(10) 2_655 . ? C1 P1 Au1 113.06(10) 3_665 . ? C2 C1 C6 119.0(3) . . ? C2 C1 P1 122.3(2) . . ? C6 C1 P1 118.6(2) . . ? C3 C2 C1 120.1(3) . . ? C2 C3 C4 121.0(3) . . ? C3 C4 C5 118.4(3) . . ? C3 C4 C7 121.4(3) . . ? C5 C4 C7 120.1(3) . . ? C6 C5 C4 120.8(3) . . ? C5 C6 C1 120.5(3) . . ? C13 C8 C12 119.9(3) . . ? C13 C8 C9 120.3(3) . . ? C12 C8 C9 107.7(3) . . ? C9 C9 C10 120.8(3) 11_565 . ? C9 C9 C8 119.3(3) 11_565 . ? C10 C9 C8 108.0(3) . . ? C15 C10 C9 119.8(3) 12 . ? C15 C10 C11 119.4(3) 12 . ? C9 C10 C11 108.5(3) . . ? C11 C11 C12 120.1(3) 12 . ? C11 C11 C10 120.5(3) 12 . ? C12 C11 C10 107.4(3) . . ? C14 C12 C8 120.0(3) . . ? C14 C12 C11 119.5(3) . . ? C8 C12 C11 108.3(3) . . ? C8 C13 C15 120.1(3) . 2_665 ? C8 C13 C17 120.2(3) . 2_665 ? C15 C13 C17 107.7(3) 2_665 2_665 ? C12 C14 C15 120.4(3) . . ? C12 C14 C16 119.9(3) . . ? C15 C14 C16 108.3(3) . . ? C10 C15 C14 120.0(3) 12 . ? C10 C15 C13 119.7(3) 12 3_565 ? C14 C15 C13 108.2(3) . 3_565 ? C17 C16 C14 120.2(3) 2_665 . ? C17 C16 C17 119.8(3) 2_665 . ? C14 C16 C17 107.8(3) . . ? C16 C17 C16 120.2(3) 3_565 . ? C16 C17 C13 119.7(3) 3_565 3_565 ? C16 C17 C13 108.1(3) . 3_565 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.76 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.579 _refine_diff_density_min -0.525 _refine_diff_density_rms 0.086