# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_tlc245 _database_code_depnum_ccdc_archive 'CCDC 891443' #TrackingRef 'structures.cif' _audit_creation_date 2011-04-11T12:05:50-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common 'TLC245 (CH2Cl2/hexane)' _chemical_formula_moiety 'C54 H24 Au2 Br2 F16 P2' _chemical_formula_sum 'C54 H24 Au2 Br2 F16 P2' _chemical_formula_weight 1592.43 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 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 15.3232(3) _cell_length_b 17.5150(5) _cell_length_c 37.5226(9) _cell_angle_alpha 90 _cell_angle_beta 99.9010(10) _cell_angle_gamma 90 _cell_volume 9920.5(4) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 22331 _cell_measurement_theta_min 5.1 _cell_measurement_theta_max 27.5 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 2.132 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6000 _exptl_special_details ; 'multi-scan from symmetry-related measurements' ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 7.683 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.0603 _exptl_absorpt_correction_T_max 0.1832 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 0.372801E-1 _diffrn_orient_matrix_ub_12 -0.139088E-1 _diffrn_orient_matrix_ub_13 -0.184341E-1 _diffrn_orient_matrix_ub_21 0.511734E-1 _diffrn_orient_matrix_ub_22 0.282734E-1 _diffrn_orient_matrix_ub_23 0.14189E-1 _diffrn_orient_matrix_ub_31 0.194978E-1 _diffrn_orient_matrix_ub_32 -0.476117E-1 _diffrn_orient_matrix_ub_33 0.138111E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_unetI/netI 0.0564 _diffrn_reflns_number 124465 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_limit_l_max 49 _diffrn_reflns_theta_min 5.1 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.942 _diffrn_measured_fraction_theta_max 0.942 _reflns_number_total 23182 _reflns_number_gt 17669 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0000P)^2^+203.8030P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_number_reflns 23182 _refine_ls_number_parameters 1369 _refine_ls_number_restraints 332 _refine_ls_R_factor_all 0.0937 _refine_ls_R_factor_gt 0.0637 _refine_ls_wR_factor_ref 0.1259 _refine_ls_wR_factor_gt 0.1177 _refine_ls_goodness_of_fit_ref 1.197 _refine_ls_restrained_S_all 1.19 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 4.599 _refine_diff_density_min -2.779 _refine_diff_density_rms 0.215 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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 0.56382(2) 0.62128(2) 0.150827(10) 0.02047(8) Uani 1 1 d . . . Au2 Au 0.65530(3) 0.53524(2) 0.101052(10) 0.02498(9) Uani 1 1 d . . . Au3 Au 0.34988(2) 0.11996(2) 0.150969(10) 0.02102(8) Uani 1 1 d . . . Au4 Au 0.21808(2) 0.02665(2) 0.103220(10) 0.02258(9) Uani 1 1 d . . . C1 C 0.6518(6) 0.7092(5) 0.1654(3) 0.0206(18) Uani 1 1 d U . . C2 C 0.7240(6) 0.7075(5) 0.1928(2) 0.0200(18) Uani 1 1 d U . . C3 C 0.7797(6) 0.7694(6) 0.2015(2) 0.0219(19) Uani 1 1 d U . . C4 C 0.7644(6) 0.8376(6) 0.1830(2) 0.0201(17) Uani 1 1 d U . . C5 C 0.6921(6) 0.8399(6) 0.1550(2) 0.0211(18) Uani 1 1 d U . . C6 C 0.6380(6) 0.7767(6) 0.1470(2) 0.0206(18) Uani 1 1 d U . . F1 F 0.7440(4) 0.6431(3) 0.21238(16) 0.0336(14) Uani 1 1 d U . . F2 F 0.8515(4) 0.7621(3) 0.22792(15) 0.0310(14) Uani 1 1 d U . . F3 F 0.6716(4) 0.9056(3) 0.13689(15) 0.0257(12) Uani 1 1 d U . . F4 F 0.5686(4) 0.7840(3) 0.11956(16) 0.0298(13) Uani 1 1 d U . . C11 C 0.8213(6) 0.9070(6) 0.1923(3) 0.0221(18) Uani 1 1 d U . . C12 C 0.8363(6) 0.9359(6) 0.2275(3) 0.0227(19) Uani 1 1 d U . . C13 C 0.8869(6) 1.0008(6) 0.2359(3) 0.026(2) Uani 1 1 d U . . C14 C 0.9199(7) 1.0408(6) 0.2099(3) 0.032(2) Uani 1 1 d U . . C15 C 0.9051(7) 1.0128(7) 0.1750(3) 0.033(2) Uani 1 1 d U . . C16 C 0.8572(6) 0.9467(6) 0.1666(3) 0.025(2) Uani 1 1 d U . . F5 F 0.8016(4) 0.9020(4) 0.25341(15) 0.0347(15) Uani 1 1 d U . . F6 F 0.8998(4) 1.0258(4) 0.27032(16) 0.0397(16) Uani 1 1 d U . . Br1 Br 0.99001(9) 1.12880(8) 0.22061(4) 0.0500(3) Uani 1 1 d . . . F7 F 0.9378(5) 1.0491(5) 0.14859(18) 0.052(2) Uani 1 1 d U . . F8 F 0.8458(4) 0.9208(4) 0.13281(15) 0.0374(16) Uani 1 1 d U . . C21 C 0.7010(7) 0.6358(6) 0.0835(3) 0.025(2) Uani 1 1 d U . . C22 C 0.7792(7) 0.6674(7) 0.1025(3) 0.029(2) Uani 1 1 d U . . C23 C 0.8143(6) 0.7366(6) 0.0946(3) 0.027(2) Uani 1 1 d U . . C24 C 0.7748(6) 0.7798(6) 0.0652(3) 0.0262(19) Uani 1 1 d U . . C25 C 0.6966(7) 0.7494(6) 0.0454(2) 0.025(2) Uani 1 1 d U . . C26 C 0.6635(6) 0.6808(6) 0.0544(3) 0.0220(18) Uani 1 1 d U . . F9 F 0.8224(4) 0.6297(4) 0.13196(17) 0.0389(15) Uani 1 1 d U . . F10 F 0.8882(4) 0.7626(4) 0.11562(18) 0.0397(16) Uani 1 1 d U . . F11 F 0.6541(4) 0.7887(4) 0.01683(15) 0.0361(15) Uani 1 1 d U . . F12 F 0.5861(4) 0.6577(4) 0.03359(16) 0.0333(14) Uani 1 1 d U . . C31 C 0.8065(7) 0.8563(7) 0.0578(3) 0.030(2) Uani 1 1 d U . . C32 C 0.7544(7) 0.9210(7) 0.0567(3) 0.032(2) Uani 1 1 d U . . C33 C 0.7838(9) 0.9950(8) 0.0512(3) 0.040(2) Uani 1 1 d U . . C34 C 0.8677(10) 1.0048(9) 0.0459(4) 0.056(3) Uani 1 1 d U . . C35 C 0.9218(8) 0.9443(9) 0.0466(4) 0.054(3) Uani 1 1 d U . . C36 C 0.8938(8) 0.8698(8) 0.0522(3) 0.045(3) Uani 1 1 d U . . F13 F 0.6710(4) 0.9137(4) 0.06210(17) 0.0362(15) Uani 1 1 d U . . F14 F 0.7292(6) 1.0536(4) 0.0522(2) 0.060(2) Uani 1 1 d U . . Br2 Br 0.90871(14) 1.10507(11) 0.03935(6) 0.0967(7) Uani 1 1 d . . . F15 F 1.0064(6) 0.9507(6) 0.0410(3) 0.090(3) Uani 1 1 d U . . F16 F 0.9476(5) 0.8105(5) 0.0522(2) 0.060(2) Uani 1 1 d U . . P1 P 0.45459(16) 0.53324(15) 0.13518(6) 0.0203(5) Uani 1 1 d . . . P2 P 0.63019(17) 0.41671(15) 0.12335(7) 0.0234(5) Uani 1 1 d . . . C41 C 0.4776(6) 0.4423(6) 0.1586(2) 0.0230(19) Uani 1 1 d U . . C42 C 0.5532(6) 0.3983(6) 0.1550(3) 0.023(2) Uani 1 1 d U . . C43 C 0.5687(7) 0.3313(7) 0.1753(3) 0.033(2) Uani 1 1 d U . . H43 H 0.6186 0.3025 0.1734 0.039 Uiso 1 1 calc R . . C44 C 0.5132(7) 0.3063(6) 0.1980(3) 0.030(2) Uani 1 1 d U . . H44 H 0.5247 0.2607 0.2106 0.036 Uiso 1 1 calc R . . C45 C 0.4396(7) 0.3502(6) 0.2018(3) 0.030(2) Uani 1 1 d U . . H45 H 0.4017 0.3346 0.2172 0.036 Uiso 1 1 calc R . . C46 C 0.4233(7) 0.4174(6) 0.1822(3) 0.025(2) Uani 1 1 d U . . H46 H 0.3744 0.4468 0.185 0.03 Uiso 1 1 calc R . . C51 C 0.3542(7) 0.5689(6) 0.1488(3) 0.024(2) Uani 1 1 d U . . C52 C 0.3604(7) 0.5997(6) 0.1832(3) 0.030(2) Uani 1 1 d U . . H52 H 0.4149 0.6005 0.1987 0.037 Uiso 1 1 calc R . . C53 C 0.2852(8) 0.6298(6) 0.1950(3) 0.034(2) Uani 1 1 d U . . H53 H 0.2889 0.6479 0.2185 0.041 Uiso 1 1 calc R . . C54 C 0.2078(8) 0.6321(6) 0.1719(3) 0.037(2) Uani 1 1 d U . . H54 H 0.1583 0.653 0.1795 0.044 Uiso 1 1 calc R . . C55 C 0.2004(8) 0.6043(7) 0.1374(3) 0.035(2) Uani 1 1 d U . . H55 H 0.1464 0.6072 0.1217 0.042 Uiso 1 1 calc R . . C56 C 0.2725(7) 0.5718(6) 0.1256(3) 0.029(2) Uani 1 1 d U . . H56 H 0.2667 0.552 0.1023 0.035 Uiso 1 1 calc R . . C61 C 0.4251(6) 0.5099(6) 0.0873(2) 0.0202(19) Uani 1 1 d U . . C62 C 0.4473(6) 0.5633(6) 0.0627(3) 0.024(2) Uani 1 1 d U . . H62 H 0.4789 0.6071 0.0709 0.029 Uiso 1 1 calc R . . C63 C 0.4217(7) 0.5505(7) 0.0256(3) 0.033(2) Uani 1 1 d U . . H63 H 0.4345 0.5864 0.009 0.039 Uiso 1 1 calc R . . C64 C 0.3769(7) 0.4837(7) 0.0137(3) 0.033(2) Uani 1 1 d U . . H64 H 0.3597 0.4749 -0.0109 0.039 Uiso 1 1 calc R . . C65 C 0.3579(7) 0.4307(7) 0.0384(3) 0.035(2) Uani 1 1 d U . . H65 H 0.33 0.3853 0.0302 0.042 Uiso 1 1 calc R . . C66 C 0.3799(7) 0.4439(6) 0.0754(3) 0.026(2) Uani 1 1 d U . . H66 H 0.3644 0.4088 0.0918 0.032 Uiso 1 1 calc R . . C71 C 0.6033(8) 0.3440(6) 0.0886(3) 0.031(2) Uani 1 1 d U . . C72 C 0.6563(11) 0.3382(9) 0.0626(3) 0.056(3) Uani 1 1 d U . . H72 H 0.7043 0.3709 0.0632 0.067 Uiso 1 1 calc R . . C73 C 0.6384(14) 0.2846(11) 0.0359(4) 0.081(5) Uani 1 1 d U . . H73 H 0.6735 0.2812 0.0181 0.098 Uiso 1 1 calc R . . C74 C 0.5671(16) 0.2350(10) 0.0356(4) 0.085(5) Uani 1 1 d U . . H74 H 0.5556 0.1981 0.0176 0.103 Uiso 1 1 calc R . . C75 C 0.5149(13) 0.2395(9) 0.0607(5) 0.078(5) Uani 1 1 d U . . H75 H 0.4666 0.2069 0.0598 0.094 Uiso 1 1 calc R . . C76 C 0.5342(9) 0.2943(8) 0.0883(4) 0.050(3) Uani 1 1 d U . . H76 H 0.4999 0.2968 0.1064 0.061 Uiso 1 1 calc R . . C81 C 0.7369(7) 0.3894(7) 0.1502(3) 0.031(2) Uani 1 1 d U . . C82 C 0.7723(7) 0.4386(7) 0.1781(3) 0.034(2) Uani 1 1 d U . . H82 H 0.7428 0.4835 0.1819 0.041 Uiso 1 1 calc R . . C83 C 0.8515(7) 0.4204(8) 0.2002(3) 0.039(3) Uani 1 1 d U . . H83 H 0.8746 0.4525 0.2192 0.047 Uiso 1 1 calc R . . C84 C 0.8964(7) 0.3549(9) 0.1941(3) 0.047(3) Uani 1 1 d U . . H84 H 0.9492 0.3429 0.2093 0.056 Uiso 1 1 calc R . . C85 C 0.8648(8) 0.3078(8) 0.1664(4) 0.044(3) Uani 1 1 d U . . H85 H 0.8973 0.2652 0.1617 0.053 Uiso 1 1 calc R . . C86 C 0.7812(8) 0.3238(7) 0.1442(3) 0.037(3) Uani 1 1 d U . . H86 H 0.7572 0.2901 0.126 0.045 Uiso 1 1 calc R . . C101 C 0.2750(6) 0.2105(5) 0.1639(3) 0.0203(18) Uani 1 1 d U . . C102 C 0.2730(6) 0.2771(5) 0.1452(2) 0.0193(18) Uani 1 1 d U . . C103 C 0.2245(6) 0.3399(6) 0.1526(3) 0.0209(18) Uani 1 1 d U . . C104 C 0.1757(6) 0.3390(5) 0.1803(2) 0.0186(17) Uani 1 1 d U . . C105 C 0.1760(6) 0.2707(6) 0.1993(2) 0.0217(19) Uani 1 1 d U . . C106 C 0.2270(6) 0.2091(5) 0.1917(2) 0.0209(19) Uani 1 1 d U . . F17 F 0.3192(4) 0.2841(3) 0.11775(16) 0.0297(13) Uani 1 1 d U . . F18 F 0.2287(4) 0.4048(3) 0.13368(15) 0.0270(13) Uani 1 1 d U . . F19 F 0.1277(4) 0.2644(3) 0.22596(15) 0.0297(13) Uani 1 1 d U . . F20 F 0.2231(4) 0.1453(3) 0.21166(16) 0.0317(14) Uani 1 1 d U . . C111 C 0.1275(6) 0.4078(5) 0.1895(3) 0.0203(18) Uani 1 1 d U . . C112 C 0.1406(6) 0.4368(6) 0.2247(3) 0.0241(19) Uani 1 1 d U . . C113 C 0.0952(7) 0.5012(6) 0.2332(3) 0.029(2) Uani 1 1 d U . . C114 C 0.0367(7) 0.5391(6) 0.2074(3) 0.028(2) Uani 1 1 d U . . C115 C 0.0250(7) 0.5127(6) 0.1720(3) 0.030(2) Uani 1 1 d U . . C116 C 0.0690(7) 0.4473(6) 0.1638(3) 0.025(2) Uani 1 1 d U . . F21 F 0.1981(4) 0.4037(4) 0.25068(15) 0.0339(14) Uani 1 1 d U . . F22 F 0.1122(4) 0.5269(4) 0.26739(16) 0.0380(15) Uani 1 1 d U . . Br3 Br -0.02261(9) 0.62653(7) 0.21816(3) 0.0430(3) Uani 1 1 d . . . F23 F -0.0289(5) 0.5470(4) 0.14617(17) 0.0470(19) Uani 1 1 d U . . F24 F 0.0514(4) 0.4208(4) 0.12984(15) 0.0336(14) Uani 1 1 d U . . C121 C 0.1555(6) 0.1255(6) 0.0836(3) 0.025(2) Uani 1 1 d U . . C122 C 0.1682(7) 0.1650(6) 0.0530(3) 0.026(2) Uani 1 1 d U . . C123 C 0.1289(7) 0.2339(6) 0.0429(3) 0.024(2) Uani 1 1 d U . . C124 C 0.0727(7) 0.2688(6) 0.0634(3) 0.026(2) Uani 1 1 d U . . C125 C 0.0590(7) 0.2292(6) 0.0939(3) 0.0237(19) Uani 1 1 d U . . C126 C 0.0984(6) 0.1612(6) 0.1035(3) 0.0220(19) Uani 1 1 d U . . F25 F 0.2218(4) 0.1354(4) 0.03099(16) 0.0381(16) Uani 1 1 d U . . F26 F 0.1477(5) 0.2692(4) 0.01294(16) 0.0409(17) Uani 1 1 d U . . F27 F 0.0044(4) 0.2612(3) 0.11517(16) 0.0320(14) Uani 1 1 d U . . F28 F 0.0815(4) 0.1281(3) 0.13399(16) 0.0324(14) Uani 1 1 d U . . C131 C 0.0355(7) 0.3463(6) 0.0545(3) 0.0241(18) Uani 1 1 d U . . C132 C -0.0535(7) 0.3622(6) 0.0503(3) 0.032(2) Uani 1 1 d U . . C133 C -0.0880(8) 0.4348(7) 0.0459(3) 0.038(2) Uani 1 1 d U . . C134 C -0.0318(9) 0.4964(6) 0.0454(3) 0.036(2) Uani 1 1 d U . . C135 C 0.0574(8) 0.4821(6) 0.0489(3) 0.032(2) Uani 1 1 d U . . C136 C 0.0901(7) 0.4088(6) 0.0535(3) 0.028(2) Uani 1 1 d U . . F29 F -0.1118(4) 0.3031(4) 0.0507(2) 0.0436(17) Uani 1 1 d U . . F30 F -0.1766(5) 0.4446(5) 0.0417(2) 0.065(2) Uani 1 1 d U . . Br4 Br -0.07642(13) 0.59609(8) 0.04135(4) 0.0652(5) Uani 1 1 d . . . F31 F 0.1135(5) 0.5414(4) 0.04828(19) 0.0513(19) Uani 1 1 d U . . F32 F 0.1767(4) 0.3991(4) 0.05758(18) 0.0375(15) Uani 1 1 d U . . P3 P 0.44563(16) 0.02961(15) 0.13761(6) 0.0201(5) Uani 1 1 d . . . P4 P 0.26222(17) -0.08932(15) 0.12731(7) 0.0229(5) Uani 1 1 d . . . C141 C 0.4432(6) -0.0604(6) 0.1623(2) 0.0223(19) Uani 1 1 d U . . C142 C 0.3672(6) -0.1080(6) 0.1582(2) 0.023(2) Uani 1 1 d U . . C143 C 0.3701(7) -0.1748(6) 0.1785(3) 0.030(2) Uani 1 1 d U . . H143 H 0.3199 -0.2055 0.1763 0.036 Uiso 1 1 calc R . . C144 C 0.4457(7) -0.1965(7) 0.2018(3) 0.033(2) Uani 1 1 d U . . H144 H 0.4466 -0.2416 0.2149 0.039 Uiso 1 1 calc R . . C145 C 0.5201(7) -0.1503(6) 0.2056(2) 0.024(2) Uani 1 1 d U . . H145 H 0.5714 -0.1646 0.2212 0.029 Uiso 1 1 calc R . . C146 C 0.5184(7) -0.0838(6) 0.1864(3) 0.024(2) Uani 1 1 d U . . H146 H 0.5688 -0.0533 0.1894 0.029 Uiso 1 1 calc R . . C151 C 0.5570(7) 0.0671(6) 0.1504(3) 0.026(2) Uani 1 1 d U . . C152 C 0.6171(7) 0.0721(6) 0.1263(3) 0.029(2) Uani 1 1 d U . . H152 H 0.6022 0.0539 0.1027 0.035 Uiso 1 1 calc R . . C153 C 0.6985(7) 0.1045(7) 0.1383(4) 0.043(3) Uani 1 1 d U . . H153 H 0.7389 0.1066 0.1225 0.051 Uiso 1 1 calc R . . C154 C 0.7230(8) 0.1335(7) 0.1721(4) 0.042(3) Uani 1 1 d U . . H154 H 0.7788 0.1551 0.179 0.05 Uiso 1 1 calc R . . C155 C 0.6643(8) 0.1304(7) 0.1957(3) 0.038(2) Uani 1 1 d U . . H155 H 0.6802 0.1502 0.2189 0.046 Uiso 1 1 calc R . . C156 C 0.5810(7) 0.0978(6) 0.1852(3) 0.032(2) Uani 1 1 d U . . H156 H 0.5412 0.0964 0.2013 0.039 Uiso 1 1 calc R . . C161 C 0.4351(6) 0.0028(6) 0.0913(3) 0.0200(18) Uani 1 1 d U . . C162 C 0.3959(6) 0.0507(6) 0.0640(3) 0.026(2) Uani 1 1 d U . . H162 H 0.3747 0.098 0.0699 0.032 Uiso 1 1 calc R . . C163 C 0.3876(7) 0.0298(7) 0.0277(3) 0.035(2) Uani 1 1 d U . . H163 H 0.3597 0.0622 0.0096 0.042 Uiso 1 1 calc R . . C164 C 0.4212(7) -0.0397(8) 0.0189(3) 0.039(3) Uani 1 1 d U . . H164 H 0.4162 -0.0537 -0.0052 0.046 Uiso 1 1 calc R . . C165 C 0.4613(7) -0.0877(7) 0.0450(3) 0.035(3) Uani 1 1 d U . . H165 H 0.4839 -0.1341 0.0388 0.042 Uiso 1 1 calc R . . C166 C 0.4686(6) -0.0671(6) 0.0813(3) 0.0217(19) Uani 1 1 d U . . H166 H 0.496 -0.1002 0.0991 0.026 Uiso 1 1 calc R . . C171 C 0.1805(6) -0.1119(6) 0.1554(3) 0.027(2) Uani 1 1 d U . . C172 C 0.1267(8) -0.1770(7) 0.1510(4) 0.041(3) Uani 1 1 d U . . H172 H 0.1326 -0.2125 0.1331 0.05 Uiso 1 1 calc R . . C173 C 0.0632(8) -0.1885(9) 0.1738(4) 0.051(3) Uani 1 1 d U . . H173 H 0.0255 -0.2304 0.1704 0.061 Uiso 1 1 calc R . . C174 C 0.0578(8) -0.1371(10) 0.2010(4) 0.054(3) Uani 1 1 d U . . H174 H 0.0183 -0.1458 0.2168 0.065 Uiso 1 1 calc R . . C175 C 0.1092(8) -0.0743(9) 0.2049(3) 0.051(3) Uani 1 1 d U . . H175 H 0.1033 -0.0395 0.223 0.061 Uiso 1 1 calc R . . C176 C 0.1692(7) -0.0606(7) 0.1830(3) 0.034(2) Uani 1 1 d U . . H176 H 0.2035 -0.0165 0.1864 0.041 Uiso 1 1 calc R . . C181 C 0.2542(7) -0.1633(7) 0.0937(3) 0.032(2) Uani 1 1 d U . . C182 C 0.3143(8) -0.2207(7) 0.0928(3) 0.040(3) Uani 1 1 d U . . H182 H 0.3653 -0.2219 0.1103 0.048 Uiso 1 1 calc R . . C183 C 0.3010(9) -0.2774(7) 0.0665(4) 0.045(3) Uani 1 1 d U . . H183 H 0.3454 -0.3132 0.0656 0.054 Uiso 1 1 calc R . . C184 C 0.2255(10) -0.2814(8) 0.0424(4) 0.055(3) Uani 1 1 d U . . H184 H 0.2168 -0.3202 0.0252 0.066 Uiso 1 1 calc R . . C185 C 0.1610(12) -0.2270(11) 0.0436(4) 0.076(5) Uani 1 1 d U . . H185 H 0.1081 -0.2293 0.0272 0.091 Uiso 1 1 calc R . . C186 C 0.1747(10) -0.1685(9) 0.0693(4) 0.064(4) Uani 1 1 d U . . H186 H 0.1304 -0.1326 0.0701 0.077 Uiso 1 1 calc R . . 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 0.02162(18) 0.01779(19) 0.02106(17) -0.00143(14) 0.00102(14) -0.00044(15) Au2 0.0280(2) 0.0228(2) 0.02438(19) 0.00072(15) 0.00517(15) 0.00439(16) Au3 0.02375(18) 0.01865(19) 0.02103(17) 0.00056(15) 0.00485(14) 0.00384(15) Au4 0.02225(18) 0.0209(2) 0.02389(18) 0.00427(15) 0.00216(14) 0.00311(15) C1 0.016(4) 0.019(5) 0.025(5) -0.004(3) 0.000(3) -0.005(3) C2 0.021(5) 0.016(4) 0.021(4) 0.000(3) -0.001(3) 0.000(3) C3 0.013(4) 0.030(5) 0.021(5) 0.003(4) -0.002(3) -0.005(4) C4 0.017(4) 0.023(4) 0.020(4) -0.001(3) 0.005(3) 0.002(3) C5 0.020(4) 0.023(5) 0.020(4) -0.001(3) 0.001(3) -0.002(3) C6 0.018(4) 0.022(4) 0.021(4) 0.001(4) 0.001(3) 0.002(3) F1 0.041(4) 0.023(3) 0.032(3) 0.007(2) -0.008(3) 0.001(3) F2 0.029(3) 0.030(3) 0.028(3) 0.003(3) -0.011(2) -0.003(3) F3 0.022(3) 0.023(3) 0.031(3) 0.008(2) 0.003(2) 0.002(2) F4 0.026(3) 0.021(3) 0.037(3) 0.002(2) -0.012(2) 0.000(2) C11 0.020(5) 0.022(5) 0.023(4) -0.005(4) 0.002(4) -0.003(4) C12 0.023(5) 0.024(5) 0.020(4) 0.002(3) 0.003(4) 0.003(4) C13 0.020(5) 0.031(5) 0.026(4) -0.008(4) -0.001(4) 0.003(4) C14 0.036(6) 0.023(6) 0.031(4) -0.002(4) -0.009(4) -0.008(4) C15 0.033(6) 0.036(6) 0.028(5) 0.004(4) 0.003(4) -0.013(5) C16 0.024(5) 0.030(5) 0.020(4) 0.002(4) 0.000(4) -0.006(4) F5 0.040(4) 0.042(4) 0.024(3) -0.004(3) 0.009(3) -0.010(3) F6 0.050(4) 0.035(4) 0.030(3) -0.007(3) -0.003(3) -0.009(3) Br1 0.0527(8) 0.0391(7) 0.0499(7) 0.0041(6) -0.0151(6) -0.0215(6) F7 0.046(4) 0.070(5) 0.039(4) 0.015(4) 0.002(3) -0.034(4) F8 0.040(4) 0.053(4) 0.020(3) -0.004(3) 0.008(3) -0.012(3) C21 0.028(5) 0.027(5) 0.023(5) -0.002(4) 0.012(3) 0.001(4) C22 0.022(5) 0.038(6) 0.029(5) 0.001(4) 0.008(4) 0.011(4) C23 0.013(4) 0.035(5) 0.033(5) -0.001(4) 0.004(4) 0.007(4) C24 0.018(4) 0.037(5) 0.023(5) -0.006(4) 0.005(3) -0.001(4) C25 0.024(5) 0.036(6) 0.015(4) 0.005(4) 0.000(3) -0.003(4) C26 0.015(4) 0.025(5) 0.026(5) -0.004(4) 0.004(3) 0.000(4) F9 0.040(4) 0.034(4) 0.039(4) 0.006(3) -0.004(3) 0.012(3) F10 0.030(3) 0.040(4) 0.043(4) -0.005(3) -0.010(3) -0.001(3) F11 0.040(4) 0.041(4) 0.023(3) 0.009(3) -0.006(3) -0.014(3) F12 0.036(3) 0.032(4) 0.029(3) 0.001(3) -0.003(3) -0.013(3) C31 0.029(4) 0.045(5) 0.017(4) -0.003(4) 0.003(4) -0.015(4) C32 0.035(5) 0.041(5) 0.016(5) -0.003(4) -0.005(4) -0.006(4) C33 0.048(6) 0.046(6) 0.024(5) -0.006(5) -0.004(5) -0.014(4) C34 0.057(6) 0.050(7) 0.052(8) 0.012(7) -0.012(6) -0.020(5) C35 0.025(5) 0.070(7) 0.064(9) 0.013(7) 0.001(6) -0.025(5) C36 0.041(6) 0.055(6) 0.043(7) 0.001(6) 0.013(6) -0.009(4) F13 0.037(3) 0.037(4) 0.034(3) 0.007(3) 0.004(3) 0.001(3) F14 0.083(6) 0.040(4) 0.048(4) 0.002(4) -0.012(4) 0.002(4) Br2 0.0879(13) 0.0617(12) 0.1261(17) 0.0290(11) -0.0222(12) -0.0455(10) F15 0.040(4) 0.109(8) 0.120(8) 0.026(7) 0.013(5) -0.027(5) F16 0.036(4) 0.071(5) 0.076(6) 0.004(5) 0.016(4) 0.000(4) P1 0.0217(12) 0.0185(13) 0.0201(12) -0.0016(10) 0.0018(9) 0.0002(10) P2 0.0260(13) 0.0212(14) 0.0225(12) -0.0002(10) 0.0028(10) 0.0021(11) C41 0.024(5) 0.025(5) 0.019(4) -0.005(4) -0.002(4) -0.008(4) C42 0.018(4) 0.028(5) 0.022(5) -0.002(4) -0.005(4) 0.002(4) C43 0.025(5) 0.035(6) 0.036(6) 0.005(5) 0.003(4) 0.001(4) C44 0.029(5) 0.024(6) 0.033(6) 0.007(4) -0.007(4) -0.003(4) C45 0.031(5) 0.030(6) 0.029(5) 0.006(4) 0.004(4) -0.003(4) C46 0.024(5) 0.030(5) 0.021(5) -0.003(4) 0.001(4) 0.000(4) C51 0.025(5) 0.024(5) 0.023(5) -0.001(4) 0.007(4) -0.003(4) C52 0.036(5) 0.034(6) 0.024(5) -0.007(4) 0.012(4) -0.006(5) C53 0.043(6) 0.023(6) 0.041(6) -0.005(5) 0.020(4) -0.005(5) C54 0.045(6) 0.020(6) 0.050(6) 0.000(5) 0.022(5) 0.000(5) C55 0.031(5) 0.033(7) 0.042(5) 0.009(5) 0.008(5) 0.005(5) C56 0.032(5) 0.028(6) 0.027(5) 0.001(4) 0.002(4) 0.004(4) C61 0.020(5) 0.023(5) 0.017(4) 0.002(3) 0.003(4) 0.004(4) C62 0.024(5) 0.018(5) 0.028(5) 0.002(4) 0.001(4) -0.002(4) C63 0.037(6) 0.035(6) 0.026(5) 0.007(4) 0.006(5) -0.004(5) C64 0.028(5) 0.047(7) 0.023(5) -0.010(4) 0.003(4) 0.000(5) C65 0.037(6) 0.038(6) 0.031(5) -0.013(4) 0.008(5) -0.012(5) C66 0.025(5) 0.029(5) 0.026(4) -0.005(4) 0.006(4) -0.010(4) C71 0.043(6) 0.019(5) 0.030(5) 0.003(4) 0.005(4) 0.011(4) C72 0.076(9) 0.066(9) 0.029(6) -0.002(6) 0.016(6) 0.002(7) C73 0.139(16) 0.077(12) 0.032(7) -0.010(7) 0.025(9) 0.010(9) C74 0.158(18) 0.046(10) 0.043(8) -0.014(7) -0.009(8) 0.004(9) C75 0.103(13) 0.048(10) 0.073(11) -0.016(8) -0.013(8) -0.021(9) C76 0.055(8) 0.037(8) 0.053(8) -0.005(6) -0.007(6) -0.001(5) C81 0.026(5) 0.043(7) 0.023(5) 0.003(4) -0.002(4) 0.001(4) C82 0.025(5) 0.052(7) 0.027(5) -0.001(4) 0.012(4) -0.004(5) C83 0.024(5) 0.068(8) 0.024(5) 0.006(5) 0.000(4) -0.017(5) C84 0.015(5) 0.086(9) 0.040(6) 0.029(5) 0.006(4) 0.001(5) C85 0.034(6) 0.050(7) 0.053(7) 0.024(5) 0.019(5) 0.018(5) C86 0.035(6) 0.045(7) 0.033(6) 0.011(5) 0.010(4) 0.014(5) C101 0.017(4) 0.018(5) 0.026(5) -0.001(3) 0.005(4) 0.002(4) C102 0.022(5) 0.017(4) 0.020(4) 0.001(3) 0.006(3) 0.004(4) C103 0.016(4) 0.021(5) 0.028(5) 0.001(4) 0.008(4) -0.001(3) C104 0.014(4) 0.019(4) 0.024(5) -0.001(3) 0.005(3) -0.002(3) C105 0.025(5) 0.022(4) 0.020(4) -0.003(3) 0.009(4) 0.006(4) C106 0.031(5) 0.013(4) 0.021(4) 0.002(3) 0.009(4) 0.003(4) F17 0.037(3) 0.024(3) 0.033(3) -0.001(2) 0.020(3) 0.001(3) F18 0.032(3) 0.021(3) 0.031(3) 0.004(2) 0.014(3) 0.006(2) F19 0.037(3) 0.027(3) 0.029(3) 0.003(2) 0.017(3) 0.001(3) F20 0.045(4) 0.019(3) 0.035(3) 0.009(2) 0.018(3) 0.003(3) C111 0.021(5) 0.019(4) 0.023(4) -0.003(3) 0.009(3) 0.001(3) C112 0.021(5) 0.027(5) 0.023(4) -0.001(4) 0.001(4) -0.002(4) C113 0.040(6) 0.024(5) 0.025(4) -0.004(4) 0.013(4) -0.001(4) C114 0.026(5) 0.032(6) 0.031(4) -0.001(4) 0.020(4) 0.004(4) C115 0.028(5) 0.037(6) 0.027(4) 0.002(4) 0.011(4) 0.013(4) C116 0.025(5) 0.029(5) 0.021(4) -0.004(4) 0.005(4) 0.007(4) F21 0.036(3) 0.040(4) 0.024(3) -0.004(3) 0.000(3) 0.006(3) F22 0.051(4) 0.040(4) 0.024(3) -0.010(3) 0.010(3) 0.003(3) Br3 0.0549(7) 0.0351(7) 0.0447(7) 0.0005(5) 0.0248(6) 0.0174(6) F23 0.049(4) 0.058(5) 0.034(3) 0.005(3) 0.007(3) 0.036(4) F24 0.039(4) 0.037(4) 0.023(3) -0.005(3) -0.001(3) 0.010(3) C121 0.025(5) 0.024(5) 0.025(5) 0.001(4) -0.001(4) 0.008(4) C122 0.025(5) 0.030(5) 0.024(5) 0.000(4) 0.005(4) 0.008(4) C123 0.029(5) 0.021(5) 0.023(5) 0.006(4) 0.007(4) 0.003(4) C124 0.023(5) 0.031(5) 0.022(5) 0.005(4) -0.001(4) 0.006(4) C125 0.030(5) 0.021(5) 0.021(4) -0.002(3) 0.006(4) -0.001(4) C126 0.021(5) 0.019(5) 0.026(5) 0.001(4) 0.005(4) -0.003(4) F25 0.043(4) 0.046(4) 0.028(3) 0.008(3) 0.012(3) 0.028(3) F26 0.062(4) 0.039(4) 0.025(3) 0.015(3) 0.017(3) 0.023(3) F27 0.036(3) 0.026(3) 0.037(3) 0.002(3) 0.015(3) 0.007(3) F28 0.035(3) 0.028(3) 0.037(3) 0.008(3) 0.014(3) 0.001(3) C131 0.028(4) 0.025(4) 0.019(4) -0.007(4) 0.004(4) 0.008(3) C132 0.028(5) 0.028(5) 0.039(6) 0.004(5) 0.006(5) 0.003(4) C133 0.032(5) 0.043(5) 0.040(6) 0.008(5) 0.012(5) 0.018(4) C134 0.061(5) 0.020(5) 0.029(5) 0.003(4) 0.015(5) 0.021(4) C135 0.044(5) 0.027(5) 0.027(5) 0.002(4) 0.009(5) 0.004(4) C136 0.032(5) 0.033(5) 0.018(5) 0.003(4) -0.001(4) 0.002(4) F29 0.032(3) 0.040(4) 0.059(4) 0.009(3) 0.006(3) 0.004(3) F30 0.041(4) 0.072(6) 0.084(6) 0.023(5) 0.016(4) 0.033(4) Br4 0.1174(14) 0.0403(8) 0.0448(8) 0.0139(6) 0.0331(8) 0.0428(8) F31 0.081(5) 0.027(4) 0.045(4) 0.001(3) 0.010(4) -0.009(3) F32 0.030(3) 0.037(4) 0.043(4) 0.008(3) 0.002(3) -0.003(3) P3 0.0224(12) 0.0191(13) 0.0191(11) 0.0018(10) 0.0040(9) 0.0042(10) P4 0.0231(13) 0.0213(13) 0.0244(13) 0.0035(10) 0.0046(10) 0.0038(10) C141 0.027(5) 0.027(5) 0.013(4) -0.002(4) 0.003(4) 0.005(4) C142 0.020(4) 0.030(6) 0.019(5) 0.004(4) 0.005(4) 0.007(4) C143 0.032(5) 0.031(6) 0.026(5) 0.013(4) 0.002(4) 0.005(4) C144 0.042(6) 0.030(6) 0.026(5) 0.015(4) 0.008(4) 0.008(4) C145 0.024(4) 0.034(6) 0.016(4) 0.006(4) 0.009(4) 0.013(4) C146 0.024(5) 0.029(5) 0.021(5) 0.003(4) 0.005(4) 0.001(4) C151 0.033(5) 0.017(5) 0.025(5) 0.002(4) -0.003(4) 0.004(4) C152 0.028(5) 0.031(6) 0.029(5) -0.007(4) 0.002(4) -0.002(4) C153 0.022(5) 0.049(8) 0.057(7) 0.000(6) 0.007(5) -0.008(5) C154 0.032(6) 0.027(7) 0.058(7) 0.007(5) -0.013(5) -0.008(5) C155 0.040(6) 0.029(6) 0.040(6) -0.006(5) -0.009(4) 0.003(5) C156 0.035(5) 0.034(6) 0.025(5) -0.006(4) 0.000(4) 0.007(5) C161 0.016(4) 0.022(5) 0.024(4) 0.009(3) 0.010(4) -0.003(4) C162 0.025(5) 0.032(6) 0.023(4) 0.011(4) 0.006(4) 0.010(4) C163 0.026(5) 0.049(7) 0.028(5) 0.008(5) 0.001(4) 0.014(5) C164 0.035(6) 0.061(8) 0.019(5) -0.002(5) 0.003(4) 0.011(6) C165 0.036(6) 0.039(6) 0.029(5) -0.005(4) 0.001(5) 0.010(5) C166 0.016(4) 0.027(5) 0.023(4) 0.004(4) 0.005(4) 0.004(4) C171 0.016(5) 0.033(6) 0.030(5) 0.009(4) 0.001(4) 0.005(4) C172 0.036(6) 0.036(6) 0.051(7) 0.011(5) 0.006(5) -0.001(5) C173 0.022(6) 0.065(8) 0.066(8) 0.035(6) 0.006(5) -0.004(6) C174 0.021(6) 0.097(11) 0.044(7) 0.033(6) 0.005(5) 0.013(6) C175 0.031(6) 0.085(9) 0.036(6) 0.007(6) 0.007(5) 0.023(6) C176 0.030(6) 0.047(7) 0.025(5) -0.001(4) 0.001(4) 0.005(5) C181 0.033(6) 0.034(6) 0.031(5) 0.002(4) 0.008(4) 0.014(5) C182 0.041(6) 0.034(7) 0.047(7) -0.002(5) 0.012(5) 0.009(5) C183 0.060(7) 0.024(6) 0.053(7) -0.002(5) 0.015(6) 0.012(6) C184 0.072(9) 0.046(8) 0.046(8) -0.011(6) 0.009(6) 0.000(6) C185 0.077(10) 0.094(13) 0.048(9) -0.020(8) -0.018(7) 0.026(8) C186 0.065(9) 0.066(10) 0.052(8) -0.009(7) -0.018(7) 0.022(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 C1 2.058(9) . ? Au1 P1 2.277(3) . ? Au1 Au2 2.9367(5) . ? Au2 C21 2.045(10) . ? Au2 P2 2.295(3) . ? Au3 C101 2.063(9) . ? Au3 P3 2.272(2) . ? Au3 Au4 2.9521(5) . ? Au4 C121 2.053(10) . ? Au4 P4 2.278(3) . ? C1 C6 1.367(13) . ? C1 C2 1.374(12) . ? C2 F1 1.352(11) . ? C2 C3 1.384(13) . ? C3 F2 1.355(10) . ? C3 C4 1.379(13) . ? C4 C5 1.392(13) . ? C4 C11 1.500(13) . ? C5 F3 1.346(11) . ? C5 C6 1.383(13) . ? C6 F4 1.354(10) . ? C11 C16 1.378(13) . ? C11 C12 1.395(13) . ? C12 F5 1.328(11) . ? C12 C13 1.383(14) . ? C13 F6 1.346(11) . ? C13 C14 1.366(15) . ? C14 C15 1.379(15) . ? C14 Br1 1.882(10) . ? C15 F7 1.346(12) . ? C15 C16 1.379(14) . ? C16 F8 1.329(11) . ? C21 C26 1.390(14) . ? C21 C22 1.399(15) . ? C22 F9 1.358(12) . ? C22 C23 1.379(15) . ? C23 F10 1.342(11) . ? C23 C24 1.390(14) . ? C24 C25 1.402(13) . ? C24 C31 1.467(15) . ? C25 F11 1.344(11) . ? C25 C26 1.369(14) . ? C26 F12 1.364(11) . ? C31 C32 1.383(16) . ? C31 C36 1.409(15) . ? C32 F13 1.335(12) . ? C32 C33 1.400(17) . ? C33 F14 1.329(15) . ? C33 C34 1.346(19) . ? C34 C35 1.34(2) . ? C34 Br2 1.895(14) . ? C35 F15 1.353(14) . ? C35 C36 1.401(19) . ? C36 F16 1.326(15) . ? P1 C51 1.814(10) . ? P1 C61 1.822(9) . ? P1 C41 1.824(11) . ? P2 C71 1.819(11) . ? P2 C81 1.831(10) . ? P2 C42 1.841(10) . ? C41 C46 1.386(14) . ? C41 C42 1.417(14) . ? C42 C43 1.396(14) . ? C43 C44 1.373(15) . ? C44 C45 1.392(15) . ? C45 C46 1.387(14) . ? C51 C52 1.388(13) . ? C51 C56 1.397(14) . ? C52 C53 1.407(15) . ? C53 C54 1.344(16) . ? C54 C55 1.370(16) . ? C55 C56 1.380(15) . ? C61 C66 1.382(13) . ? C61 C62 1.398(13) . ? C62 C63 1.397(14) . ? C63 C64 1.390(15) . ? C64 C65 1.377(16) . ? C65 C66 1.389(14) . ? C71 C76 1.370(17) . ? C71 C72 1.376(17) . ? C72 C73 1.36(2) . ? C73 C74 1.39(3) . ? C74 C75 1.34(3) . ? C75 C76 1.406(19) . ? C81 C86 1.373(16) . ? C81 C82 1.392(15) . ? C82 C83 1.384(15) . ? C83 C84 1.376(19) . ? C84 C85 1.351(19) . ? C85 C86 1.429(16) . ? C101 C102 1.358(13) . ? C101 C106 1.377(13) . ? C102 F17 1.353(10) . ? C102 C103 1.382(13) . ? C103 F18 1.349(11) . ? C103 C104 1.378(13) . ? C104 C105 1.393(13) . ? C104 C111 1.485(13) . ? C105 F19 1.348(10) . ? C105 C106 1.390(13) . ? C106 F20 1.353(10) . ? C111 C116 1.382(13) . ? C111 C112 1.399(13) . ? C112 F21 1.328(11) . ? C112 C113 1.389(14) . ? C113 F22 1.344(11) . ? C113 C114 1.371(15) . ? C114 C115 1.388(14) . ? C114 Br3 1.861(10) . ? C115 F23 1.307(12) . ? C115 C116 1.390(14) . ? C116 F24 1.339(11) . ? C121 C122 1.383(14) . ? C121 C126 1.392(13) . ? C122 F25 1.362(11) . ? C122 C123 1.374(14) . ? C123 F26 1.356(11) . ? C123 C124 1.390(14) . ? C124 C125 1.384(13) . ? C124 C131 1.488(14) . ? C125 C126 1.356(14) . ? C125 F27 1.373(11) . ? C126 F28 1.347(11) . ? C131 C132 1.374(14) . ? C131 C136 1.383(15) . ? C132 F29 1.369(12) . ? C132 C133 1.377(16) . ? C133 F30 1.352(13) . ? C133 C134 1.382(17) . ? C134 C135 1.373(16) . ? C134 Br4 1.873(10) . ? C135 F31 1.351(13) . ? C135 C136 1.378(15) . ? C136 F32 1.320(12) . ? P3 C161 1.779(10) . ? P3 C151 1.815(11) . ? P3 C141 1.832(10) . ? P4 C181 1.798(12) . ? P4 C171 1.814(10) . ? P4 C142 1.843(10) . ? C141 C146 1.399(13) . ? C141 C142 1.420(14) . ? C142 C143 1.394(14) . ? C143 C144 1.379(14) . ? C144 C145 1.386(15) . ? C145 C146 1.367(14) . ? C151 C152 1.398(15) . ? C151 C156 1.404(14) . ? C152 C153 1.374(15) . ? C153 C154 1.357(17) . ? C154 C155 1.368(17) . ? C155 C156 1.392(16) . ? C161 C162 1.380(13) . ? C161 C166 1.404(13) . ? C162 C163 1.396(14) . ? C163 C164 1.383(16) . ? C164 C165 1.355(15) . ? C165 C166 1.392(14) . ? C171 C172 1.399(16) . ? C171 C176 1.406(15) . ? C172 C173 1.418(17) . ? C173 C174 1.37(2) . ? C174 C175 1.35(2) . ? C175 C176 1.354(16) . ? C181 C182 1.368(15) . ? C181 C186 1.396(17) . ? C182 C183 1.388(17) . ? C183 C184 1.344(19) . ? C184 C185 1.38(2) . ? C185 C186 1.40(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 #################### END of CIF for compound 2 in the paper C1 Au1 P1 173.8(3) . . ? C1 Au1 Au2 101.0(3) . . ? P1 Au1 Au2 84.18(6) . . ? C21 Au2 P2 169.8(3) . . ? C21 Au2 Au1 89.4(3) . . ? P2 Au2 Au1 95.97(7) . . ? C101 Au3 P3 173.5(3) . . ? C101 Au3 Au4 102.6(3) . . ? P3 Au3 Au4 83.16(7) . . ? C121 Au4 P4 169.3(3) . . ? C121 Au4 Au3 88.8(3) . . ? P4 Au4 Au3 97.32(7) . . ? C6 C1 C2 115.5(9) . . ? C6 C1 Au1 118.4(7) . . ? C2 C1 Au1 126.1(7) . . ? F1 C2 C1 120.2(8) . . ? F1 C2 C3 116.9(8) . . ? C1 C2 C3 122.9(9) . . ? F2 C3 C4 119.7(8) . . ? F2 C3 C2 119.3(9) . . ? C4 C3 C2 121.0(9) . . ? C3 C4 C5 116.6(9) . . ? C3 C4 C11 122.9(8) . . ? C5 C4 C11 120.5(9) . . ? F3 C5 C6 119.8(8) . . ? F3 C5 C4 119.5(8) . . ? C6 C5 C4 120.7(9) . . ? F4 C6 C1 119.9(8) . . ? F4 C6 C5 116.8(8) . . ? C1 C6 C5 123.2(9) . . ? C16 C11 C12 117.2(9) . . ? C16 C11 C4 122.2(9) . . ? C12 C11 C4 120.5(9) . . ? F5 C12 C13 118.7(9) . . ? F5 C12 C11 120.6(9) . . ? C13 C12 C11 120.7(9) . . ? F6 C13 C14 120.5(9) . . ? F6 C13 C12 118.1(9) . . ? C14 C13 C12 121.3(9) . . ? C13 C14 C15 118.3(10) . . ? C13 C14 Br1 122.3(8) . . ? C15 C14 Br1 119.3(8) . . ? F7 C15 C14 120.6(10) . . ? F7 C15 C16 118.6(9) . . ? C14 C15 C16 120.8(10) . . ? F8 C16 C11 119.5(9) . . ? F8 C16 C15 118.8(9) . . ? C11 C16 C15 121.6(9) . . ? C26 C21 C22 112.2(9) . . ? C26 C21 Au2 128.6(8) . . ? C22 C21 Au2 119.2(8) . . ? F9 C22 C23 116.6(9) . . ? F9 C22 C21 118.5(10) . . ? C23 C22 C21 124.8(10) . . ? F10 C23 C22 119.6(9) . . ? F10 C23 C24 119.4(10) . . ? C22 C23 C24 121.0(10) . . ? C23 C24 C25 115.5(10) . . ? C23 C24 C31 122.2(9) . . ? C25 C24 C31 121.9(10) . . ? F11 C25 C26 119.8(9) . . ? F11 C25 C24 118.7(9) . . ? C26 C25 C24 121.5(9) . . ? F12 C26 C25 116.2(9) . . ? F12 C26 C21 118.9(9) . . ? C25 C26 C21 124.8(9) . . ? C32 C31 C36 114.6(11) . . ? C32 C31 C24 123.1(9) . . ? C36 C31 C24 122.4(11) . . ? F13 C32 C31 118.7(10) . . ? F13 C32 C33 116.8(11) . . ? C31 C32 C33 124.4(11) . . ? F14 C33 C34 121.9(12) . . ? F14 C33 C32 119.5(11) . . ? C34 C33 C32 118.6(13) . . ? C35 C34 C33 119.9(13) . . ? C35 C34 Br2 121.1(11) . . ? C33 C34 Br2 119.0(12) . . ? C34 C35 F15 122.4(13) . . ? C34 C35 C36 122.3(12) . . ? F15 C35 C36 115.3(14) . . ? F16 C36 C35 121.5(11) . . ? F16 C36 C31 118.4(12) . . ? C35 C36 C31 120.2(13) . . ? C51 P1 C61 106.1(4) . . ? C51 P1 C41 105.5(5) . . ? C61 P1 C41 105.8(4) . . ? C51 P1 Au1 108.4(3) . . ? C61 P1 Au1 116.9(3) . . ? C41 P1 Au1 113.3(3) . . ? C71 P2 C81 106.4(5) . . ? C71 P2 C42 104.4(5) . . ? C81 P2 C42 102.1(5) . . ? C71 P2 Au2 113.8(4) . . ? C81 P2 Au2 104.3(4) . . ? C42 P2 Au2 124.1(3) . . ? C46 C41 C42 118.6(9) . . ? C46 C41 P1 119.7(8) . . ? C42 C41 P1 121.6(7) . . ? C43 C42 C41 118.1(9) . . ? C43 C42 P2 115.6(8) . . ? C41 C42 P2 126.2(8) . . ? C44 C43 C42 122.7(10) . . ? C43 C44 C45 119.1(10) . . ? C46 C45 C44 119.3(10) . . ? C41 C46 C45 122.2(10) . . ? C52 C51 C56 118.5(10) . . ? C52 C51 P1 118.0(8) . . ? C56 C51 P1 123.3(8) . . ? C51 C52 C53 120.6(10) . . ? C54 C53 C52 119.2(11) . . ? C53 C54 C55 121.3(11) . . ? C54 C55 C56 120.5(11) . . ? C55 C56 C51 119.8(10) . . ? C66 C61 C62 120.8(9) . . ? C66 C61 P1 122.2(7) . . ? C62 C61 P1 116.9(7) . . ? C63 C62 C61 119.4(9) . . ? C64 C63 C62 119.7(10) . . ? C65 C64 C63 120.0(10) . . ? C64 C65 C66 121.1(10) . . ? C61 C66 C65 119.0(10) . . ? C76 C71 C72 119.7(12) . . ? C76 C71 P2 122.1(9) . . ? C72 C71 P2 118.1(10) . . ? C73 C72 C71 120.1(16) . . ? C72 C73 C74 119.6(16) . . ? C75 C74 C73 121.4(15) . . ? C74 C75 C76 118.8(17) . . ? C71 C76 C75 120.4(15) . . ? C86 C81 C82 120.1(10) . . ? C86 C81 P2 123.3(9) . . ? C82 C81 P2 116.6(9) . . ? C83 C82 C81 119.7(12) . . ? C84 C83 C82 120.3(12) . . ? C85 C84 C83 121.0(11) . . ? C84 C85 C86 119.6(12) . . ? C81 C86 C85 119.2(12) . . ? C102 C101 C106 115.9(9) . . ? C102 C101 Au3 120.3(7) . . ? C106 C101 Au3 123.8(7) . . ? F17 C102 C101 120.1(8) . . ? F17 C102 C103 116.8(8) . . ? C101 C102 C103 123.1(8) . . ? F18 C103 C104 119.1(8) . . ? F18 C103 C102 119.2(8) . . ? C104 C103 C102 121.5(9) . . ? C103 C104 C105 116.1(9) . . ? C103 C104 C111 121.5(8) . . ? C105 C104 C111 122.4(8) . . ? F19 C105 C106 119.3(8) . . ? F19 C105 C104 119.8(8) . . ? C106 C105 C104 120.9(8) . . ? F20 C106 C101 121.0(8) . . ? F20 C106 C105 116.6(8) . . ? C101 C106 C105 122.3(9) . . ? C116 C111 C112 116.6(9) . . ? C116 C111 C104 122.2(8) . . ? C112 C111 C104 121.2(9) . . ? F21 C112 C113 118.8(9) . . ? F21 C112 C111 120.3(9) . . ? C113 C112 C111 120.9(9) . . ? F22 C113 C114 120.5(9) . . ? F22 C113 C112 117.8(9) . . ? C114 C113 C112 121.6(9) . . ? C113 C114 C115 118.3(9) . . ? C113 C114 Br3 122.0(8) . . ? C115 C114 Br3 119.6(8) . . ? F23 C115 C114 121.2(9) . . ? F23 C115 C116 118.9(9) . . ? C114 C115 C116 119.9(10) . . ? F24 C116 C111 119.4(9) . . ? F24 C116 C115 118.0(9) . . ? C111 C116 C115 122.6(9) . . ? C122 C121 C126 114.3(9) . . ? C122 C121 Au4 126.6(7) . . ? C126 C121 Au4 118.9(7) . . ? F25 C122 C123 116.7(9) . . ? F25 C122 C121 119.9(9) . . ? C123 C122 C121 123.5(9) . . ? F26 C123 C122 118.9(9) . . ? F26 C123 C124 119.9(9) . . ? C122 C123 C124 121.1(9) . . ? C125 C124 C123 115.7(9) . . ? C125 C124 C131 122.4(9) . . ? C123 C124 C131 121.8(9) . . ? C126 C125 F27 119.5(8) . . ? C126 C125 C124 122.4(9) . . ? F27 C125 C124 118.1(9) . . ? F28 C126 C125 117.5(8) . . ? F28 C126 C121 119.5(9) . . ? C125 C126 C121 122.9(9) . . ? C132 C131 C136 115.5(10) . . ? C132 C131 C124 123.0(10) . . ? C136 C131 C124 121.2(9) . . ? F29 C132 C131 118.9(9) . . ? F29 C132 C133 117.6(10) . . ? C131 C132 C133 123.6(11) . . ? F30 C133 C132 119.2(11) . . ? F30 C133 C134 121.0(10) . . ? C132 C133 C134 119.7(10) . . ? C135 C134 C133 118.0(10) . . ? C135 C134 Br4 121.4(9) . . ? C133 C134 Br4 120.6(9) . . ? F31 C135 C134 119.0(10) . . ? F31 C135 C136 119.9(10) . . ? C134 C135 C136 121.1(11) . . ? F32 C136 C135 118.1(10) . . ? F32 C136 C131 119.7(9) . . ? C135 C136 C131 122.1(10) . . ? C161 P3 C151 106.0(4) . . ? C161 P3 C141 105.1(4) . . ? C151 P3 C141 106.1(5) . . ? C161 P3 Au3 116.5(3) . . ? C151 P3 Au3 107.7(3) . . ? C141 P3 Au3 114.7(3) . . ? C181 P4 C171 106.2(5) . . ? C181 P4 C142 105.0(5) . . ? C171 P4 C142 102.2(4) . . ? C181 P4 Au4 112.6(4) . . ? C171 P4 Au4 103.8(3) . . ? C142 P4 Au4 125.1(4) . . ? C146 C141 C142 117.9(9) . . ? C146 C141 P3 119.5(8) . . ? C142 C141 P3 122.6(7) . . ? C143 C142 C141 119.1(9) . . ? C143 C142 P4 115.8(8) . . ? C141 C142 P4 125.1(7) . . ? C144 C143 C142 121.5(10) . . ? C143 C144 C145 119.4(10) . . ? C146 C145 C144 120.2(9) . . ? C145 C146 C141 122.0(10) . . ? C152 C151 C156 118.8(10) . . ? C152 C151 P3 123.1(8) . . ? C156 C151 P3 117.9(8) . . ? C153 C152 C151 118.4(10) . . ? C154 C153 C152 123.5(12) . . ? C153 C154 C155 118.8(11) . . ? C154 C155 C156 120.4(11) . . ? C155 C156 C151 120.1(11) . . ? C162 C161 C166 117.6(9) . . ? C162 C161 P3 121.2(8) . . ? C166 C161 P3 121.1(7) . . ? C161 C162 C163 121.3(10) . . ? C164 C163 C162 119.2(10) . . ? C165 C164 C163 121.0(10) . . ? C164 C165 C166 119.7(11) . . ? C165 C166 C161 121.1(9) . . ? C172 C171 C176 117.7(10) . . ? C172 C171 P4 124.0(9) . . ? C176 C171 P4 118.3(8) . . ? C171 C172 C173 119.7(13) . . ? C174 C173 C172 119.4(13) . . ? C175 C174 C173 120.5(12) . . ? C174 C175 C176 121.7(14) . . ? C175 C176 C171 121.0(12) . . ? C182 C181 C186 116.8(12) . . ? C182 C181 P4 125.6(9) . . ? C186 C181 P4 117.0(9) . . ? C181 C182 C183 121.7(12) . . ? C184 C183 C182 121.4(12) . . ? C183 C184 C185 118.7(13) . . ? C184 C185 C186 120.4(14) . . ? C181 C186 C185 120.7(14) . . ? data for compound 30.5C6H14H2O in the paper: data_ele111 _database_code_depnum_ccdc_archive 'CCDC 891444' #TrackingRef 'structures.cif' _audit_creation_date 2009-05-27T18:09:11-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common 'TLC-212 (CH2Cl2/hexano)' _chemical_formula_moiety 'C56 H29 Ag2 Au2 Br2 F22 O5 P2' _chemical_formula_sum 'C56 H29 Ag2 Au2 Br2 F22 O5 P2' _chemical_formula_weight 2031.22 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.0125(6) _cell_length_b 14.8392(5) _cell_length_c 17.5999(7) _cell_angle_alpha 91.369(2) _cell_angle_beta 110.783(2) _cell_angle_gamma 92.023(2) _cell_volume 3172.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8512 _cell_measurement_theta_min 1.81 _cell_measurement_theta_max 28.11 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 2.126 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1910 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 6.637 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.2011 _exptl_absorpt_correction_T_max 0.2534 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 0.163784E-1 _diffrn_orient_matrix_ub_12 0.626321E-1 _diffrn_orient_matrix_ub_13 0.247702E-1 _diffrn_orient_matrix_ub_21 0.479977E-1 _diffrn_orient_matrix_ub_22 0.130383E-1 _diffrn_orient_matrix_ub_23 -0.323223E-1 _diffrn_orient_matrix_ub_31 -0.648018E-1 _diffrn_orient_matrix_ub_32 0.214731E-1 _diffrn_orient_matrix_ub_33 -0.451738E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0627 _diffrn_reflns_av_unetI/netI 0.0561 _diffrn_reflns_number 47997 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 28.11 _diffrn_reflns_theta_full 28.11 _diffrn_measured_fraction_theta_full 0.967 _diffrn_measured_fraction_theta_max 0.967 _reflns_number_total 14985 _reflns_number_gt 11386 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0708P)^2^+25.7237P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 14985 _refine_ls_number_parameters 798 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.0822 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1558 _refine_ls_wR_factor_gt 0.1416 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0 _refine_diff_density_max 4.815 _refine_diff_density_min -1.604 _refine_diff_density_rms 0.204 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' 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 0.62568(3) 0.79526(2) 0.44007(2) 0.03310(10) Uani 1 1 d . . . Au2 Au 0.84333(3) 0.71067(2) 0.49388(2) 0.03587(10) Uani 1 1 d . . . Ag1 Ag 0.49950(6) 0.94946(5) 0.43095(4) 0.04021(17) Uani 1 1 d . . . Ag2 Ag 0.93358(7) 0.54320(5) 0.53941(5) 0.0499(2) Uani 1 1 d . . . C1 C 0.6509(7) 0.8434(6) 0.5559(5) 0.0341(18) Uani 1 1 d . . . C2 C 0.7358(7) 0.9043(6) 0.5964(5) 0.0351(19) Uani 1 1 d . . . C3 C 0.7555(7) 0.9386(6) 0.6750(5) 0.0345(18) Uani 1 1 d . . . C4 C 0.6854(7) 0.9127(6) 0.7156(5) 0.0347(18) Uani 1 1 d . . . C5 C 0.6019(7) 0.8495(6) 0.6764(5) 0.0341(18) Uani 1 1 d . . . C6 C 0.5867(7) 0.8164(6) 0.5992(5) 0.0344(18) Uani 1 1 d . . . F1 F 0.8076(4) 0.9343(3) 0.5606(3) 0.0387(11) Uani 1 1 d . . . F2 F 0.8401(4) 0.9975(4) 0.7109(3) 0.0433(12) Uani 1 1 d . . . F3 F 0.5322(4) 0.8226(4) 0.7139(3) 0.0410(12) Uani 1 1 d . . . F4 F 0.5004(4) 0.7565(3) 0.5646(3) 0.0406(12) Uani 1 1 d . . . C11 C 0.7011(7) 0.9546(6) 0.7971(5) 0.0364(19) Uani 1 1 d . . . C12 C 0.7141(7) 0.9017(7) 0.8644(5) 0.038(2) Uani 1 1 d . . . C13 C 0.7307(8) 0.9422(7) 0.9397(6) 0.046(2) Uani 1 1 d . . . C14 C 0.7375(8) 1.0339(7) 0.9512(6) 0.042(2) Uani 1 1 d . . . C15 C 0.7233(8) 1.0860(6) 0.8848(6) 0.042(2) Uani 1 1 d . . . C16 C 0.7049(7) 1.0474(6) 0.8101(5) 0.0365(19) Uani 1 1 d . . . F5 F 0.7148(5) 0.8121(4) 0.8577(3) 0.0463(13) Uani 1 1 d . . . F6 F 0.7454(5) 0.8887(4) 1.0037(3) 0.0524(14) Uani 1 1 d . . . Br1 Br 0.76043(9) 1.08880(8) 1.05268(6) 0.0547(3) Uani 1 1 d . . . F7 F 0.7259(5) 1.1770(4) 0.8925(3) 0.0543(15) Uani 1 1 d . . . F8 F 0.6881(5) 1.0999(4) 0.7459(3) 0.0454(13) Uani 1 1 d . . . C21 C 0.8760(8) 0.7080(6) 0.6165(5) 0.0367(19) Uani 1 1 d . . . C22 C 0.9746(7) 0.7492(6) 0.6694(6) 0.0367(19) Uani 1 1 d . . . C23 C 0.9980(7) 0.7555(5) 0.7523(5) 0.0342(18) Uani 1 1 d . . . C24 C 0.9264(7) 0.7228(5) 0.7878(5) 0.0328(18) Uani 1 1 d . . . C25 C 0.8285(7) 0.6813(5) 0.7360(6) 0.0347(18) Uani 1 1 d . . . C26 C 0.8067(7) 0.6746(6) 0.6530(5) 0.0338(18) Uani 1 1 d . . . F9 F 1.0475(4) 0.7855(4) 0.6399(3) 0.0422(12) Uani 1 1 d . . . F10 F 1.0965(4) 0.7947(4) 0.7998(3) 0.0421(12) Uani 1 1 d . . . F11 F 0.7551(4) 0.6473(4) 0.7666(3) 0.0449(13) Uani 1 1 d . . . F12 F 0.7099(4) 0.6312(4) 0.6076(3) 0.0434(12) Uani 1 1 d . . . C31 C 0.9515(7) 0.7349(6) 0.8764(5) 0.0334(18) Uani 1 1 d . . . C32 C 0.9688(7) 0.8188(6) 0.9141(6) 0.0361(19) Uani 1 1 d . . . C33 C 0.9911(8) 0.8304(6) 0.9967(6) 0.040(2) Uani 1 1 d . . . C34 C 0.9977(9) 0.7586(7) 1.0446(6) 0.047(2) Uani 1 1 d . . . C35 C 0.9794(8) 0.6724(6) 1.0071(6) 0.043(2) Uani 1 1 d . . . C36 C 0.9578(8) 0.6612(6) 0.9264(6) 0.043(2) Uani 1 1 d . . . F13 F 0.9607(4) 0.8920(3) 0.8697(3) 0.0431(12) Uani 1 1 d . . . F14 F 1.0048(5) 0.9144(4) 1.0302(4) 0.0519(14) Uani 1 1 d . . . Br2 Br 1.02562(12) 0.77588(9) 1.15545(7) 0.0667(3) Uani 1 1 d . . . F15 F 0.9842(6) 0.5989(4) 1.0512(4) 0.0623(17) Uani 1 1 d . . . F16 F 0.9433(5) 0.5771(3) 0.8928(3) 0.0497(14) Uani 1 1 d . . . P1 P 0.5855(2) 0.75101(17) 0.30693(14) 0.0391(5) Uani 1 1 d . . . P2 P 0.8268(2) 0.71415(15) 0.36090(15) 0.0371(5) Uani 1 1 d . . . C7 C 0.6885(8) 0.6794(6) 0.2915(6) 0.041(2) Uani 1 1 d . . . H7A H 0.672 0.6172 0.3004 0.05 Uiso 1 1 calc R . . H7B H 0.6855 0.6831 0.2358 0.05 Uiso 1 1 calc R . . C41 C 0.5754(7) 0.8460(7) 0.2411(5) 0.040(2) Uani 1 1 d . . . C42 C 0.5390(9) 0.8330(9) 0.1561(7) 0.057(3) Uani 1 1 d . . . H42 H 0.5184 0.7756 0.132 0.068 Uiso 1 1 calc R . . C43 C 0.5343(9) 0.9061(10) 0.1096(7) 0.065(3) Uani 1 1 d . . . H43 H 0.5118 0.8971 0.0535 0.078 Uiso 1 1 calc R . . C44 C 0.5609(9) 0.9908(10) 0.1417(8) 0.067(4) Uani 1 1 d . . . H44 H 0.5552 1.039 0.1079 0.08 Uiso 1 1 calc R . . C45 C 0.5972(8) 1.0062(8) 0.2263(8) 0.056(3) Uani 1 1 d . . . H45 H 0.6164 1.0643 0.2492 0.067 Uiso 1 1 calc R . . C46 C 0.6040(8) 0.9326(6) 0.2754(6) 0.042(2) Uani 1 1 d . . . H46 H 0.628 0.9417 0.3315 0.051 Uiso 1 1 calc R . . C51 C 0.4567(9) 0.6846(8) 0.2627(6) 0.055(3) Uani 1 1 d . . . C52 C 0.3732(9) 0.7048(8) 0.2908(7) 0.055(3) Uani 1 1 d . . . H52 H 0.3861 0.7486 0.3322 0.066 Uiso 1 1 calc R . . C53 C 0.2720(12) 0.6612(10) 0.2585(9) 0.079(4) Uani 1 1 d . . . H53 H 0.2151 0.676 0.2762 0.095 Uiso 1 1 calc R . . C54 C 0.2566(13) 0.5956(12) 0.1998(9) 0.091(5) Uani 1 1 d . . . H54 H 0.1884 0.5648 0.1787 0.109 Uiso 1 1 calc R . . C55 C 0.3351(14) 0.5733(11) 0.1709(10) 0.093(5) Uani 1 1 d . . . H55 H 0.3221 0.5281 0.1306 0.112 Uiso 1 1 calc R . . C56 C 0.4378(12) 0.6205(10) 0.2035(8) 0.078(4) Uani 1 1 d . . . H56 H 0.4934 0.6072 0.1838 0.094 Uiso 1 1 calc R . . C61 C 0.8552(7) 0.8253(6) 0.3319(6) 0.0355(19) Uani 1 1 d . . . C62 C 0.8466(8) 0.8411(7) 0.2522(6) 0.042(2) Uani 1 1 d . . . H62 H 0.8261 0.794 0.2132 0.051 Uiso 1 1 calc R . . C63 C 0.8684(9) 0.9258(7) 0.2316(7) 0.051(3) Uani 1 1 d . . . H63 H 0.8612 0.9365 0.1781 0.061 Uiso 1 1 calc R . . C64 C 0.9017(9) 0.9973(7) 0.2908(7) 0.050(2) Uani 1 1 d . . . H64 H 0.9185 1.0545 0.2768 0.06 Uiso 1 1 calc R . . C65 C 0.9090(8) 0.9823(6) 0.3684(7) 0.050(3) Uani 1 1 d . . . H65 H 0.9292 1.0296 0.4072 0.06 Uiso 1 1 calc R . . C66 C 0.8866(8) 0.8968(6) 0.3898(6) 0.041(2) Uani 1 1 d . . . H66 H 0.8924 0.8867 0.4431 0.05 Uiso 1 1 calc R . . C71 C 0.9195(10) 0.6402(6) 0.3341(7) 0.051(3) Uani 1 1 d . . . C72 C 0.8883(12) 0.5870(7) 0.2629(7) 0.064(3) Uani 1 1 d . . . H72 H 0.8163 0.5876 0.2262 0.077 Uiso 1 1 calc R . . C73 C 0.9599(16) 0.5352(9) 0.2463(10) 0.080(5) Uani 1 1 d . . . H73 H 0.9373 0.4989 0.1989 0.097 Uiso 1 1 calc R . . C74 C 1.0643(17) 0.5353(8) 0.2979(12) 0.096(6) Uani 1 1 d . . . H74 H 1.1139 0.4996 0.2854 0.115 Uiso 1 1 calc R . . C75 C 1.1005(12) 0.5887(8) 0.3708(11) 0.083(5) Uani 1 1 d . . . H75 H 1.1733 0.5887 0.406 0.099 Uiso 1 1 calc R . . C76 C 1.0253(10) 0.6414(7) 0.3892(8) 0.057(3) Uani 1 1 d . . . H76 H 1.046 0.6763 0.4373 0.069 Uiso 1 1 calc R . . O1 O 0.6206(6) 1.0571(5) 0.4353(5) 0.0503(17) Uani 1 1 d . A . O2 O 0.6509(5) 1.1126(4) 0.5616(5) 0.0483(17) Uani 1 1 d . . . C8 C 0.6688(8) 1.1058(7) 0.4969(8) 0.051(3) Uani 1 1 d . . . C9A C 0.7631(14) 1.1701(11) 0.4944(10) 0.086(4) Uiso 0.6 1 d PD A 1 F17A F 0.7497(9) 1.2550(7) 0.5162(8) 0.057(3) Uiso 0.6 1 d PD A 1 F18A F 0.8560(11) 1.1412(9) 0.5269(9) 0.077(3) Uiso 0.6 1 d PD A 1 F19A F 0.7605(13) 1.1679(10) 0.4115(9) 0.093(4) Uiso 0.6 1 d PD A 1 C9B C 0.7631(14) 1.1701(11) 0.4944(10) 0.086(4) Uiso 0.4 1 d PD A 2 F17B F 0.7452(12) 1.2461(10) 0.4773(10) 0.047(3) Uiso 0.4 1 d PD A 2 F18B F 0.8518(14) 1.1640(12) 0.5830(11) 0.065(4) Uiso 0.4 1 d PD A 2 F19B F 0.832(2) 1.1359(16) 0.4688(17) 0.099(7) Uiso 0.4 1 d PD A 2 O3 O 1.0988(6) 0.5962(4) 0.6172(5) 0.0535(18) Uani 1 1 d . B . O4 O 1.2045(7) 0.5128(6) 0.5699(7) 0.083(3) Uani 1 1 d . . . C18 C 1.1866(10) 0.5681(7) 0.6161(8) 0.060(3) Uani 1 1 d . . . C19A C 1.2936(14) 0.6076(11) 0.6837(10) 0.084(4) Uiso 0.7 1 d PD B 1 F20A F 1.3264(10) 0.5488(8) 0.7461(8) 0.079(3) Uiso 0.7 1 d PD B 1 F21A F 1.2808(11) 0.6830(9) 0.7140(8) 0.089(3) Uiso 0.7 1 d PD B 1 F22A F 1.3727(12) 0.6307(10) 0.6470(9) 0.102(4) Uiso 0.7 1 d PD B 1 C19B C 1.2936(14) 0.6076(11) 0.6837(10) 0.084(4) Uiso 0.3 1 d PD B 2 F21B F 1.340(3) 0.659(2) 0.6726(19) 0.087(8) Uiso 0.3 1 d PD B 2 F22B F 1.248(2) 0.6538(17) 0.7483(15) 0.073(6) Uiso 0.3 1 d PD B 2 F20B F 1.3515(13) 0.5463(10) 0.7217(9) 0.025(3) Uiso 0.3 1 d PD B 2 C81 C 1.2353(18) 0.6255(17) 0.9486(15) 0.064(6) Uiso 0.5 1 d PD . . H81A H 1.2371 0.6624 0.9946 0.095 Uiso 0.5 1 calc PR . . H81B H 1.1993 0.5681 0.9492 0.095 Uiso 0.5 1 calc PR . . H81C H 1.1956 0.6549 0.8994 0.095 Uiso 0.5 1 calc PR . . C82 C 1.352(2) 0.6116(18) 0.9524(18) 0.077(7) Uiso 0.5 1 d PD . . H82A H 1.3928 0.5882 1.005 0.092 Uiso 0.5 1 calc PR . . H82B H 1.3491 0.5659 0.9114 0.092 Uiso 0.5 1 calc PR . . C83 C 1.4117(18) 0.6906(17) 0.9407(17) 0.073(7) Uiso 0.5 1 d PD . . H83A H 1.421 0.7334 0.9854 0.087 Uiso 0.5 1 calc PR . . H83B H 1.3658 0.7179 0.8914 0.087 Uiso 0.5 1 calc PR . . C84 C 1.5263(18) 0.6786(19) 0.9344(16) 0.075(7) Uiso 0.5 1 d PD . . H84A H 1.5214 0.6292 0.896 0.09 Uiso 0.5 1 calc PR . . H84B H 1.5491 0.733 0.9141 0.09 Uiso 0.5 1 calc PR . . C85 C 1.611(2) 0.659(2) 1.0152(16) 0.078(8) Uiso 0.5 1 d PD . . H85A H 1.6159 0.709 1.0536 0.094 Uiso 0.5 1 calc PR . . H85B H 1.5877 0.6052 1.0357 0.094 Uiso 0.5 1 calc PR . . C86 C 1.713(2) 0.6484(19) 1.0093(17) 0.073(7) Uiso 0.5 1 d PD . . H86A H 1.7079 0.6552 0.954 0.11 Uiso 0.5 1 calc PR . . H86B H 1.7371 0.5892 1.0261 0.11 Uiso 0.5 1 calc PR . . H86C H 1.7651 0.693 1.0438 0.11 Uiso 0.5 1 calc PR . . O5 O 0.4897(7) 0.5505(5) 0.4266(5) 0.062(2) Uiso 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 0.03166(18) 0.03426(18) 0.03398(17) 0.00119(13) 0.01194(13) 0.00689(13) Au2 0.03792(19) 0.03324(18) 0.03773(18) 0.00509(13) 0.01384(15) 0.01204(14) Ag1 0.0348(4) 0.0437(4) 0.0408(4) -0.0034(3) 0.0114(3) 0.0090(3) Ag2 0.0486(4) 0.0349(4) 0.0655(5) 0.0070(3) 0.0182(4) 0.0109(3) C1 0.034(5) 0.034(4) 0.033(4) 0.005(3) 0.009(4) 0.015(4) C2 0.026(4) 0.038(5) 0.045(5) 0.007(4) 0.016(4) 0.011(3) C3 0.030(4) 0.032(4) 0.038(5) 0.003(4) 0.008(4) 0.007(3) C4 0.029(4) 0.038(5) 0.036(4) 0.003(4) 0.009(3) 0.013(3) C5 0.026(4) 0.038(5) 0.040(5) 0.007(4) 0.014(4) 0.008(3) C6 0.029(4) 0.033(4) 0.040(5) 0.006(4) 0.010(4) 0.005(3) F1 0.035(3) 0.043(3) 0.042(3) -0.002(2) 0.019(2) 0.002(2) F2 0.031(3) 0.052(3) 0.044(3) -0.010(2) 0.011(2) -0.003(2) F3 0.032(3) 0.054(3) 0.038(3) 0.002(2) 0.014(2) 0.002(2) F4 0.033(3) 0.039(3) 0.047(3) -0.001(2) 0.012(2) 0.001(2) C11 0.020(4) 0.051(5) 0.033(4) -0.001(4) 0.004(3) 0.002(4) C12 0.030(4) 0.049(5) 0.034(4) 0.000(4) 0.009(4) 0.009(4) C13 0.032(5) 0.064(7) 0.042(5) 0.008(5) 0.011(4) 0.008(4) C14 0.033(5) 0.052(6) 0.040(5) -0.006(4) 0.013(4) -0.002(4) C15 0.039(5) 0.042(5) 0.042(5) -0.006(4) 0.013(4) -0.003(4) C16 0.030(4) 0.042(5) 0.037(5) -0.004(4) 0.012(4) 0.001(4) F5 0.054(3) 0.045(3) 0.042(3) 0.010(2) 0.017(3) 0.018(3) F6 0.054(4) 0.068(4) 0.037(3) 0.011(3) 0.016(3) 0.016(3) Br1 0.0537(6) 0.0723(7) 0.0367(5) -0.0092(5) 0.0160(4) -0.0063(5) F7 0.061(4) 0.057(4) 0.047(3) -0.010(3) 0.023(3) -0.010(3) F8 0.052(3) 0.044(3) 0.041(3) 0.000(2) 0.018(3) 0.003(2) C21 0.043(5) 0.025(4) 0.039(5) 0.007(3) 0.010(4) 0.008(4) C22 0.036(5) 0.033(4) 0.045(5) 0.009(4) 0.019(4) 0.009(4) C23 0.033(5) 0.027(4) 0.039(5) 0.001(3) 0.008(4) 0.007(3) C24 0.036(5) 0.026(4) 0.035(4) 0.004(3) 0.010(4) 0.006(3) C25 0.033(5) 0.027(4) 0.047(5) 0.009(4) 0.018(4) 0.011(3) C26 0.027(4) 0.031(4) 0.039(4) -0.001(3) 0.005(3) 0.005(3) F9 0.038(3) 0.047(3) 0.046(3) 0.003(2) 0.021(2) 0.000(2) F10 0.038(3) 0.044(3) 0.043(3) -0.003(2) 0.013(2) -0.003(2) F11 0.042(3) 0.044(3) 0.054(3) 0.005(2) 0.024(3) -0.002(2) F12 0.034(3) 0.044(3) 0.049(3) 0.001(2) 0.011(2) 0.002(2) C31 0.026(4) 0.031(4) 0.045(5) 0.007(4) 0.013(4) 0.010(3) C32 0.033(5) 0.032(4) 0.043(5) 0.001(4) 0.014(4) 0.004(3) C33 0.039(5) 0.036(5) 0.046(5) -0.005(4) 0.016(4) 0.007(4) C34 0.048(6) 0.060(6) 0.040(5) 0.003(5) 0.022(4) 0.013(5) C35 0.056(6) 0.040(5) 0.044(5) 0.016(4) 0.030(5) 0.018(4) C36 0.046(6) 0.040(5) 0.047(5) 0.003(4) 0.023(4) 0.007(4) F13 0.047(3) 0.030(3) 0.051(3) 0.006(2) 0.016(3) 0.005(2) F14 0.058(4) 0.047(3) 0.053(3) -0.009(3) 0.023(3) 0.006(3) Br2 0.0852(9) 0.0776(8) 0.0479(6) 0.0023(6) 0.0351(6) 0.0195(7) F15 0.088(5) 0.055(4) 0.054(4) 0.020(3) 0.036(3) 0.015(3) F16 0.071(4) 0.030(3) 0.053(3) 0.006(2) 0.028(3) 0.005(3) P1 0.0402(13) 0.0407(13) 0.0359(12) -0.0017(10) 0.0138(10) -0.0031(10) P2 0.0449(13) 0.0291(11) 0.0426(12) 0.0009(9) 0.0214(11) 0.0097(9) C7 0.048(6) 0.035(5) 0.042(5) -0.002(4) 0.018(4) -0.006(4) C41 0.029(4) 0.053(6) 0.035(4) 0.010(4) 0.008(4) 0.001(4) C42 0.039(6) 0.073(8) 0.050(6) 0.003(5) 0.006(5) -0.015(5) C43 0.045(6) 0.104(11) 0.045(6) 0.026(7) 0.012(5) 0.003(6) C44 0.043(6) 0.088(10) 0.078(9) 0.048(8) 0.027(6) 0.021(6) C45 0.038(5) 0.055(6) 0.088(8) 0.026(6) 0.035(6) 0.017(5) C46 0.038(5) 0.047(5) 0.045(5) 0.008(4) 0.018(4) 0.008(4) C51 0.055(7) 0.058(7) 0.041(5) -0.002(5) 0.007(5) -0.023(5) C52 0.047(6) 0.052(6) 0.061(7) 0.010(5) 0.013(5) -0.014(5) C53 0.070(9) 0.082(9) 0.070(9) 0.010(7) 0.010(7) -0.036(7) C54 0.074(10) 0.125(13) 0.060(8) 0.008(9) 0.011(7) -0.042(9) C55 0.100(12) 0.086(10) 0.091(11) -0.037(9) 0.039(10) -0.042(9) C56 0.076(9) 0.091(10) 0.057(7) -0.023(7) 0.017(7) -0.036(8) C61 0.032(4) 0.032(4) 0.046(5) 0.005(4) 0.016(4) 0.016(3) C62 0.044(5) 0.045(5) 0.041(5) 0.002(4) 0.019(4) 0.009(4) C63 0.061(7) 0.042(5) 0.059(6) 0.019(5) 0.032(5) 0.012(5) C64 0.047(6) 0.034(5) 0.069(7) 0.008(5) 0.019(5) 0.001(4) C65 0.040(5) 0.029(5) 0.073(7) 0.000(5) 0.009(5) 0.005(4) C66 0.036(5) 0.040(5) 0.048(5) 0.004(4) 0.014(4) 0.012(4) C71 0.068(7) 0.030(5) 0.077(7) 0.013(5) 0.051(6) 0.017(5) C72 0.117(11) 0.034(5) 0.067(7) 0.010(5) 0.061(8) 0.029(6) C73 0.129(14) 0.052(7) 0.097(11) 0.011(7) 0.082(11) 0.035(8) C74 0.169(17) 0.031(6) 0.159(16) 0.034(8) 0.141(15) 0.045(8) C75 0.085(10) 0.045(6) 0.157(15) 0.029(8) 0.087(10) 0.027(6) C76 0.064(7) 0.038(5) 0.088(8) 0.015(5) 0.049(7) 0.014(5) O1 0.054(4) 0.045(4) 0.065(5) 0.009(4) 0.036(4) 0.014(3) O2 0.031(3) 0.042(4) 0.063(5) -0.004(3) 0.007(3) 0.004(3) C8 0.029(5) 0.037(5) 0.091(9) 0.012(6) 0.026(5) 0.009(4) O3 0.058(5) 0.034(4) 0.066(5) -0.001(3) 0.020(4) 0.001(3) O4 0.043(5) 0.057(5) 0.130(8) -0.045(5) 0.010(5) 0.005(4) C18 0.056(7) 0.039(6) 0.067(7) 0.002(5) -0.001(6) 0.005(5) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 C1 2.052(8) . ? Au1 P1 2.287(2) . ? Au1 Ag1 2.8377(7) . ? Au1 Au2 2.9830(5) . ? Au2 C21 2.047(9) . ? Au2 P2 2.275(2) . ? Au2 Ag2 2.7984(8) . ? Ag1 O2 2.181(7) 2_676 ? Ag1 O1 2.184(8) . ? Ag1 Ag1 2.8214(14) 2_676 ? Ag2 O3 2.204(8) . ? Ag2 O4 2.233(9) 2_766 ? Ag2 C75 2.666(12) 2_766 ? Ag2 Ag2 2.8860(16) 2_766 ? C1 C6 1.373(12) . ? C1 C2 1.373(13) . ? C2 F1 1.367(10) . ? C2 C3 1.394(12) . ? C3 F2 1.337(10) . ? C3 C4 1.394(12) . ? C4 C5 1.379(13) . ? C4 C11 1.492(12) . ? C5 F3 1.354(9) . ? C5 C6 1.377(12) . ? C6 F4 1.356(10) . ? C11 C16 1.388(13) . ? C11 C12 1.400(13) . ? C12 F5 1.332(11) . ? C12 C13 1.383(13) . ? C13 F6 1.355(11) . ? C13 C14 1.365(14) . ? C14 C15 1.377(14) . ? C14 Br1 1.866(9) . ? C15 F7 1.352(11) . ? C15 C16 1.357(12) . ? C16 F8 1.346(10) . ? C21 C26 1.366(13) . ? C21 C22 1.400(13) . ? C22 F9 1.336(10) . ? C22 C23 1.380(12) . ? C23 F10 1.359(10) . ? C23 C24 1.375(12) . ? C24 C25 1.388(12) . ? C24 C31 1.480(12) . ? C25 F11 1.341(10) . ? C25 C26 1.388(12) . ? C26 F12 1.358(10) . ? C31 C32 1.371(12) . ? C31 C36 1.407(12) . ? C32 F13 1.339(10) . ? C32 C33 1.383(13) . ? C33 F14 1.344(10) . ? C33 C34 1.361(14) . ? C34 C35 1.398(14) . ? C34 Br2 1.862(10) . ? C35 F15 1.345(10) . ? C35 C36 1.351(13) . ? C36 F16 1.346(11) . ? P1 C51 1.819(10) . ? P1 C41 1.824(9) . ? P1 C7 1.828(10) . ? P2 C61 1.803(9) . ? P2 C7 1.828(10) . ? P2 C71 1.832(9) . ? C41 C46 1.388(14) . ? C41 C42 1.406(14) . ? C42 C43 1.365(16) . ? C43 C44 1.347(19) . ? C44 C45 1.403(18) . ? C45 C46 1.394(14) . ? C51 C56 1.343(16) . ? C51 C52 1.383(16) . ? C52 C53 1.367(16) . ? C53 C54 1.36(2) . ? C54 C55 1.34(2) . ? C55 C56 1.406(19) . ? C61 C62 1.394(13) . ? C61 C66 1.396(13) . ? C62 C63 1.365(13) . ? C63 C64 1.413(15) . ? C64 C65 1.359(16) . ? C65 C66 1.383(13) . ? C71 C76 1.373(17) . ? C71 C72 1.388(16) . ? C72 C73 1.334(16) . ? C73 C74 1.34(2) . ? C74 C75 1.41(2) . ? C75 C76 1.393(15) . ? C75 Ag2 2.666(12) 2_766 ? O1 C8 1.240(14) . ? O2 C8 1.243(14) . ? O2 Ag1 2.181(7) 2_676 ? C8 C9A 1.541(19) . ? C9A F18A 1.237(19) . ? C9A F17A 1.344(18) . ? C9A F19A 1.45(2) . ? O3 C18 1.235(14) . ? O4 C18 1.227(14) . ? O4 Ag2 2.233(9) 2_766 ? C18 C19A 1.56(2) . ? C19A F21A 1.268(18) . ? C19A F20A 1.375(19) . ? C19A F22A 1.43(2) . ? C81 C82 1.51(3) . ? C82 C83 1.44(3) . ? C83 C84 1.55(3) . ? C84 C85 1.50(3) . ? C85 C86 1.39(3) . ? 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 ############## END of CIF for compound 30.5C6H14H2O C1 Au1 P1 174.8(2) . . ? C1 Au1 Ag1 71.2(2) . . ? P1 Au1 Ag1 103.67(7) . . ? C1 Au1 Au2 91.9(2) . . ? P1 Au1 Au2 93.00(7) . . ? Ag1 Au1 Au2 149.85(2) . . ? C21 Au2 P2 173.9(3) . . ? C21 Au2 Ag2 75.1(2) . . ? P2 Au2 Ag2 102.53(6) . . ? C21 Au2 Au1 100.1(3) . . ? P2 Au2 Au1 85.32(6) . . ? Ag2 Au2 Au1 139.90(2) . . ? O2 Ag1 O1 157.7(2) 2_676 . ? O2 Ag1 Ag1 83.00(19) 2_676 2_676 ? O1 Ag1 Ag1 80.04(19) . 2_676 ? O2 Ag1 Au1 100.64(17) 2_676 . ? O1 Ag1 Au1 100.77(17) . . ? Ag1 Ag1 Au1 123.30(4) 2_676 . ? O3 Ag2 O4 160.3(3) . 2_766 ? O3 Ag2 C75 101.0(4) . 2_766 ? O4 Ag2 C75 91.1(5) 2_766 2_766 ? O3 Ag2 Au2 96.59(18) . . ? O4 Ag2 Au2 85.4(2) 2_766 . ? C75 Ag2 Au2 134.7(2) 2_766 . ? O3 Ag2 Ag2 79.6(2) . 2_766 ? O4 Ag2 Ag2 82.8(2) 2_766 2_766 ? C75 Ag2 Ag2 101.6(3) 2_766 2_766 ? Au2 Ag2 Ag2 122.49(4) . 2_766 ? C6 C1 C2 115.0(8) . . ? C6 C1 Au1 123.1(7) . . ? C2 C1 Au1 121.8(6) . . ? F1 C2 C1 120.5(8) . . ? F1 C2 C3 116.0(8) . . ? C1 C2 C3 123.5(8) . . ? F2 C3 C4 120.0(8) . . ? F2 C3 C2 120.2(8) . . ? C4 C3 C2 119.8(8) . . ? C5 C4 C3 117.0(8) . . ? C5 C4 C11 123.0(8) . . ? C3 C4 C11 119.9(8) . . ? F3 C5 C6 120.2(8) . . ? F3 C5 C4 118.7(8) . . ? C6 C5 C4 121.1(8) . . ? F4 C6 C1 119.7(8) . . ? F4 C6 C5 116.8(8) . . ? C1 C6 C5 123.5(8) . . ? C16 C11 C12 116.9(8) . . ? C16 C11 C4 121.8(8) . . ? C12 C11 C4 121.3(8) . . ? F5 C12 C13 119.1(8) . . ? F5 C12 C11 120.7(8) . . ? C13 C12 C11 120.1(9) . . ? F6 C13 C14 120.0(9) . . ? F6 C13 C12 118.3(9) . . ? C14 C13 C12 121.6(9) . . ? C13 C14 C15 118.3(9) . . ? C13 C14 Br1 121.7(7) . . ? C15 C14 Br1 120.0(7) . . ? F7 C15 C16 118.5(8) . . ? F7 C15 C14 120.5(8) . . ? C16 C15 C14 121.0(9) . . ? F8 C16 C15 119.8(8) . . ? F8 C16 C11 118.2(8) . . ? C15 C16 C11 122.0(9) . . ? C26 C21 C22 115.1(8) . . ? C26 C21 Au2 126.1(7) . . ? C22 C21 Au2 118.6(7) . . ? F9 C22 C23 118.5(8) . . ? F9 C22 C21 120.0(8) . . ? C23 C22 C21 121.4(8) . . ? F10 C23 C24 119.5(8) . . ? F10 C23 C22 117.9(8) . . ? C24 C23 C22 122.6(8) . . ? C23 C24 C25 116.6(8) . . ? C23 C24 C31 121.1(8) . . ? C25 C24 C31 122.2(8) . . ? F11 C25 C26 120.1(8) . . ? F11 C25 C24 119.8(8) . . ? C26 C25 C24 120.1(8) . . ? F12 C26 C21 120.1(8) . . ? F12 C26 C25 115.8(8) . . ? C21 C26 C25 124.1(8) . . ? C32 C31 C36 116.2(8) . . ? C32 C31 C24 121.8(8) . . ? C36 C31 C24 122.0(8) . . ? F13 C32 C31 119.3(8) . . ? F13 C32 C33 118.8(8) . . ? C31 C32 C33 121.9(8) . . ? F14 C33 C34 119.3(9) . . ? F14 C33 C32 119.3(8) . . ? C34 C33 C32 121.4(9) . . ? C33 C34 C35 117.5(9) . . ? C33 C34 Br2 120.6(8) . . ? C35 C34 Br2 121.8(7) . . ? F15 C35 C36 118.8(9) . . ? F15 C35 C34 120.2(8) . . ? C36 C35 C34 121.0(9) . . ? F16 C36 C35 119.2(8) . . ? F16 C36 C31 118.8(8) . . ? C35 C36 C31 122.0(9) . . ? C51 P1 C41 106.0(5) . . ? C51 P1 C7 104.3(5) . . ? C41 P1 C7 105.9(4) . . ? C51 P1 Au1 113.9(4) . . ? C41 P1 Au1 112.8(3) . . ? C7 P1 Au1 113.2(3) . . ? C61 P2 C7 105.9(4) . . ? C61 P2 C71 105.7(4) . . ? C7 P2 C71 105.4(5) . . ? C61 P2 Au2 112.5(3) . . ? C7 P2 Au2 112.7(3) . . ? C71 P2 Au2 113.8(4) . . ? P2 C7 P1 111.0(5) . . ? C46 C41 C42 119.2(9) . . ? C46 C41 P1 119.6(7) . . ? C42 C41 P1 121.2(8) . . ? C43 C42 C41 119.0(12) . . ? C44 C43 C42 122.6(12) . . ? C43 C44 C45 120.0(11) . . ? C46 C45 C44 118.6(11) . . ? C41 C46 C45 120.6(10) . . ? C56 C51 C52 119.2(11) . . ? C56 C51 P1 124.0(10) . . ? C52 C51 P1 116.7(8) . . ? C53 C52 C51 120.8(13) . . ? C54 C53 C52 118.3(15) . . ? C55 C54 C53 123.1(14) . . ? C54 C55 C56 117.7(14) . . ? C51 C56 C55 120.8(14) . . ? C62 C61 C66 119.3(9) . . ? C62 C61 P2 120.8(7) . . ? C66 C61 P2 119.9(7) . . ? C63 C62 C61 119.8(9) . . ? C62 C63 C64 120.4(10) . . ? C65 C64 C63 119.9(9) . . ? C64 C65 C66 120.1(10) . . ? C65 C66 C61 120.5(9) . . ? C76 C71 C72 120.9(10) . . ? C76 C71 P2 115.3(9) . . ? C72 C71 P2 123.7(10) . . ? C73 C72 C71 120.9(15) . . ? C72 C73 C74 120.1(15) . . ? C73 C74 C75 121.2(12) . . ? C76 C75 C74 118.9(15) . . ? C76 C75 Ag2 90.9(7) . 2_766 ? C74 C75 Ag2 94.3(7) . 2_766 ? C71 C76 C75 117.9(13) . . ? C8 O1 Ag1 123.2(7) . . ? C8 O2 Ag1 119.5(7) . 2_676 ? O1 C8 O2 129.4(9) . . ? O1 C8 C9A 117.2(11) . . ? O2 C8 C9A 113.4(11) . . ? F18A C9A F17A 116.1(15) . . ? F18A C9A F19A 97.7(14) . . ? F17A C9A F19A 109.1(14) . . ? F18A C9A C8 114.3(14) . . ? F17A C9A C8 111.1(13) . . ? F19A C9A C8 107.3(13) . . ? C18 O3 Ag2 125.4(7) . . ? C18 O4 Ag2 120.0(8) . 2_766 ? O4 C18 O3 130.4(11) . . ? O4 C18 C19A 113.1(12) . . ? O3 C18 C19A 116.5(11) . . ? F21A C19A F20A 107.3(14) . . ? F21A C19A F22A 102.4(15) . . ? F20A C19A F22A 116.2(14) . . ? F21A C19A C18 113.1(14) . . ? F20A C19A C18 109.3(13) . . ? F22A C19A C18 108.6(13) . . ? C83 C82 C81 116(2) . . ? C82 C83 C84 118(2) . . ? C85 C84 C83 111(2) . . ? C86 C85 C84 111(2) . . ? data for compound 40.5CH2Cl2 in the paper: data_t2 _database_code_depnum_ccdc_archive 'CCDC 891445' #TrackingRef 'structures.cif' _audit_creation_date 2009-07-06T18:02:45-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_name_common 'TLC219 (CH2Cl2/hexano)' _chemical_formula_moiety 'C58.50 H25 Ag2 Au2 Br2 Cl F22 O4 P2' _chemical_formula_sum 'C58.50 H25 Ag2 Au2 Br2 Cl F22 O4 P2' _chemical_formula_weight 2076.67 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1335(3) _cell_length_b 15.0322(6) _cell_length_c 18.1077(7) _cell_angle_alpha 102.6640(10) _cell_angle_beta 91.933(2) _cell_angle_gamma 107.338(2) _cell_volume 3058.51(19) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 11376 _cell_measurement_theta_min 1.2 _cell_measurement_theta_max 28.1 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 2.255 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1950 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 6.929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.0421 _exptl_absorpt_correction_T_max 0.2149 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Bruker AXS Collect from scalepack cell' _diffrn_orient_matrix_ub_11 0.113721E-1 _diffrn_orient_matrix_ub_12 0.690734E-1 _diffrn_orient_matrix_ub_13 0.14846E-2 _diffrn_orient_matrix_ub_21 0.607202E-1 _diffrn_orient_matrix_ub_22 -0.4517E-3 _diffrn_orient_matrix_ub_23 -0.359494E-1 _diffrn_orient_matrix_ub_31 -0.61021E-1 _diffrn_orient_matrix_ub_32 -0.195744E-1 _diffrn_orient_matrix_ub_33 -0.441125E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.0549 _diffrn_reflns_av_unetI/netI 0.0448 _diffrn_reflns_number 49615 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 28.14 _diffrn_reflns_theta_full 28.14 _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _reflns_number_total 14674 _reflns_number_gt 11256 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.1514P)^2^+11.1527P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_number_reflns 14674 _refine_ls_number_parameters 856 _refine_ls_number_restraints 190 _refine_ls_R_factor_all 0.0977 _refine_ls_R_factor_gt 0.0675 _refine_ls_wR_factor_ref 0.2387 _refine_ls_wR_factor_gt 0.1952 _refine_ls_goodness_of_fit_ref 1.125 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 3.43 _refine_diff_density_min -5.739 _refine_diff_density_rms 0.594 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' 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 0.45469(3) 0.17446(3) 0.17002(2) 0.04299(14) Uani 1 1 d . . . Au2 Au 0.44944(3) 0.26576(3) 0.33346(2) 0.03756(14) Uani 1 1 d . . . Ag1 Ag 0.54745(8) 0.43322(7) 0.45390(5) 0.0514(2) Uani 1 1 d . . . Ag2 Ag 0.57392(9) 0.08930(8) 0.05113(6) 0.0641(3) Uani 1 1 d . . . C1 C 0.6132(10) 0.2616(9) 0.1493(7) 0.053(2) Uani 1 1 d U . . C2 C 0.7171(9) 0.2616(9) 0.1900(6) 0.046(2) Uani 1 1 d U . . C3 C 0.8204(10) 0.3284(9) 0.1926(7) 0.051(2) Uani 1 1 d U . . C4 C 0.8304(12) 0.3987(10) 0.1590(9) 0.068(3) Uani 1 1 d U . . C5 C 0.7296(13) 0.4034(10) 0.1187(9) 0.067(3) Uani 1 1 d U . . C6 C 0.6260(10) 0.3321(9) 0.1146(7) 0.051(2) Uani 1 1 d U . . F1 F 0.7137(6) 0.1918(5) 0.2275(4) 0.0542(16) Uani 1 1 d U . . F2 F 0.9149(6) 0.3253(6) 0.2293(4) 0.0627(19) Uani 1 1 d U . . F3 F 0.7340(9) 0.4734(7) 0.0838(8) 0.104(4) Uani 1 1 d U . . F4 F 0.5339(7) 0.3350(6) 0.0731(5) 0.0648(19) Uani 1 1 d U . . C11 C 0.9439(14) 0.4742(11) 0.1598(11) 0.075(3) Uani 1 1 d U . . C12 C 1.0074(16) 0.4735(15) 0.0979(16) 0.116(7) Uani 1 1 d U . . C13 C 1.1143(17) 0.5366(16) 0.0970(19) 0.121(6) Uani 1 1 d U . . C14 C 1.1615(17) 0.6047(15) 0.1570(17) 0.110(5) Uani 1 1 d U . . C15 C 1.1082(18) 0.6105(15) 0.2207(16) 0.113(5) Uani 1 1 d U . . C16 C 0.9997(16) 0.5442(12) 0.2235(13) 0.092(4) Uani 1 1 d U . . F5 F 0.9608(12) 0.4005(11) 0.0313(11) 0.173(8) Uani 1 1 d U . . F6 F 1.1653(14) 0.5329(12) 0.0297(13) 0.196(9) Uani 1 1 d U . . Br1 Br 1.30874(19) 0.69598(19) 0.1539(2) 0.1639(17) Uani 1 1 d . . . F7 F 1.1558(14) 0.6783(11) 0.2891(9) 0.172(7) Uani 1 1 d U . . F8 F 0.9441(14) 0.5467(10) 0.2869(7) 0.146(6) Uani 1 1 d U . . C21 C 0.5884(8) 0.2449(8) 0.3859(6) 0.0392(19) Uani 1 1 d U . . C22 C 0.7043(8) 0.2988(7) 0.3805(6) 0.0376(19) Uani 1 1 d U . . C23 C 0.7972(8) 0.2738(8) 0.4067(6) 0.0394(19) Uani 1 1 d U . . C24 C 0.7827(9) 0.1963(8) 0.4385(5) 0.0393(18) Uani 1 1 d U . . C25 C 0.6686(9) 0.1446(9) 0.4462(6) 0.043(2) Uani 1 1 d U . . C26 C 0.5770(8) 0.1710(8) 0.4216(6) 0.041(2) Uani 1 1 d U . . F9 F 0.7262(5) 0.3742(5) 0.3491(4) 0.0458(14) Uani 1 1 d U . . F10 F 0.9051(5) 0.3271(5) 0.3974(4) 0.0463(14) Uani 1 1 d U . . F11 F 0.6499(5) 0.0684(5) 0.4761(4) 0.0500(15) Uani 1 1 d U . . F12 F 0.4686(5) 0.1156(5) 0.4300(4) 0.0532(16) Uani 1 1 d U . . C31 C 0.8838(8) 0.1669(8) 0.4581(5) 0.0367(19) Uani 1 1 d U . . C32 C 0.8969(9) 0.0808(8) 0.4203(6) 0.040(2) Uani 1 1 d U . . C33 C 0.9999(9) 0.0604(8) 0.4297(6) 0.041(2) Uani 1 1 d U . . C34 C 1.0936(9) 0.1263(9) 0.4791(6) 0.041(2) Uani 1 1 d U . . C35 C 1.0796(9) 0.2094(8) 0.5207(6) 0.040(2) Uani 1 1 d U . . C36 C 0.9764(8) 0.2298(8) 0.5102(5) 0.038(2) Uani 1 1 d U . . F13 F 0.8110(5) 0.0179(5) 0.3702(3) 0.0449(14) Uani 1 1 d U . . F14 F 1.0086(6) -0.0221(5) 0.3889(4) 0.0481(15) Uani 1 1 d U . . Br2 Br 1.23481(10) 0.10277(10) 0.48490(9) 0.0594(3) Uani 1 1 d . . . F15 F 1.1659(5) 0.2714(5) 0.5705(4) 0.0514(16) Uani 1 1 d U . . F16 F 0.9685(6) 0.3143(5) 0.5504(4) 0.0528(17) Uani 1 1 d U . . P1 P 0.2898(2) 0.0640(2) 0.18719(14) 0.0368(6) Uani 1 1 d . . . P2 P 0.2902(2) 0.2930(2) 0.28393(15) 0.0372(6) Uani 1 1 d . . . C51 C 0.1599(8) 0.0939(8) 0.2199(5) 0.036(2) Uani 1 1 d U . . C52 C 0.1599(9) 0.1869(8) 0.2588(6) 0.040(2) Uani 1 1 d U . . C53 C 0.0544(9) 0.2004(8) 0.2756(6) 0.044(2) Uani 1 1 d U . . H53 H 0.0526 0.2611 0.3 0.053 Uiso 1 1 calc R . . C54 C -0.0478(9) 0.1250(9) 0.2566(6) 0.047(3) Uani 1 1 d U . . H54 H -0.1181 0.1353 0.2675 0.057 Uiso 1 1 calc R . . C55 C -0.0456(9) 0.0349(9) 0.2217(6) 0.042(2) Uani 1 1 d U . . H55 H -0.1141 -0.0164 0.2109 0.05 Uiso 1 1 calc R . . C56 C 0.0556(9) 0.0201(8) 0.2026(5) 0.040(2) Uani 1 1 d U . . H56 H 0.055 -0.0411 0.1774 0.048 Uiso 1 1 calc R . . C61 C 0.2317(9) -0.0196(8) 0.0956(5) 0.040(2) Uani 1 1 d U . . C62 C 0.1753(11) 0.0117(10) 0.0418(6) 0.053(3) Uani 1 1 d U . . H62 H 0.1684 0.0731 0.054 0.064 Uiso 1 1 calc R . . C63 C 0.1313(12) -0.0468(11) -0.0275(7) 0.061(3) Uani 1 1 d U . . H63 H 0.0973 -0.0246 -0.0634 0.073 Uiso 1 1 calc R . . C64 C 0.1367(12) -0.1411(12) -0.0455(7) 0.065(3) Uani 1 1 d U . . H64 H 0.0998 -0.1833 -0.0913 0.079 Uiso 1 1 calc R . . C65 C 0.1964(12) -0.1704(10) 0.0044(7) 0.059(3) Uani 1 1 d U . . H65 H 0.208 -0.23 -0.0092 0.071 Uiso 1 1 calc R . . C66 C 0.2407(11) -0.1088(9) 0.0774(7) 0.053(3) Uani 1 1 d U . . H66 H 0.2763 -0.1303 0.1131 0.063 Uiso 1 1 calc R . . C71 C 0.3235(10) -0.0062(9) 0.2502(6) 0.046(2) Uani 1 1 d U . . C72 C 0.4370(11) -0.0121(10) 0.2520(7) 0.054(3) Uani 1 1 d U . . H72 H 0.4907 0.0191 0.2232 0.065 Uiso 1 1 calc R . . C73 C 0.4675(13) -0.0676(11) 0.2995(7) 0.062(3) Uani 1 1 d U . . H73 H 0.5416 -0.0737 0.3004 0.074 Uiso 1 1 calc R . . C74 C 0.3902(15) -0.1118(13) 0.3437(9) 0.072(4) Uani 1 1 d U . . H74 H 0.411 -0.1474 0.3746 0.087 Uiso 1 1 calc R . . C75 C 0.2782(13) -0.1022(12) 0.3411(8) 0.065(3) Uani 1 1 d U . . H75 H 0.2247 -0.1313 0.3711 0.077 Uiso 1 1 calc R . . C76 C 0.2470(11) -0.0506(10) 0.2951(7) 0.055(3) Uani 1 1 d U . . H76 H 0.1725 -0.0455 0.2943 0.065 Uiso 1 1 calc R . . C81 C 0.3053(11) 0.3418(9) 0.1993(6) 0.047(2) Uani 1 1 d U . . C82 C 0.4015(13) 0.4178(9) 0.1999(7) 0.057(3) Uani 1 1 d U . . H82 H 0.4594 0.4407 0.2405 0.068 Uiso 1 1 calc R . . C83 C 0.4112(17) 0.4600(12) 0.1388(9) 0.074(4) Uani 1 1 d U . . H83 H 0.4736 0.5146 0.1403 0.089 Uiso 1 1 calc R . . C84 C 0.3308(18) 0.4231(14) 0.0761(9) 0.081(4) Uani 1 1 d U . . H84 H 0.3403 0.4494 0.0338 0.097 Uiso 1 1 calc R . . C85 C 0.2384(17) 0.3484(14) 0.0772(9) 0.080(4) Uani 1 1 d U . . H85 H 0.1811 0.3257 0.0362 0.096 Uiso 1 1 calc R . . C86 C 0.2240(14) 0.3041(11) 0.1352(7) 0.063(3) Uani 1 1 d U . . H86 H 0.1611 0.2495 0.1324 0.076 Uiso 1 1 calc R . . C91 C 0.2469(9) 0.3805(8) 0.3522(6) 0.040(2) Uani 1 1 d U . . C92 C 0.2509(9) 0.3762(8) 0.4302(6) 0.041(2) Uani 1 1 d U . . H92 H 0.28 0.3311 0.4444 0.049 Uiso 1 1 calc R . . C93 C 0.2128(9) 0.4373(8) 0.4861(7) 0.048(2) Uani 1 1 d U . . H93 H 0.2154 0.4334 0.5367 0.058 Uiso 1 1 calc R . . C94 C 0.1712(10) 0.5036(9) 0.4625(7) 0.054(3) Uani 1 1 d U . . H94 H 0.1424 0.5434 0.4981 0.065 Uiso 1 1 calc R . . C95 C 0.1700(12) 0.5139(10) 0.3882(8) 0.061(3) Uani 1 1 d U . . H95 H 0.1466 0.5624 0.3749 0.073 Uiso 1 1 calc R . . C96 C 0.2055(10) 0.4484(9) 0.3335(7) 0.050(3) Uani 1 1 d U . . H96 H 0.2005 0.4517 0.2829 0.06 Uiso 1 1 calc R . . O1 O 0.5106(8) 0.3624(6) 0.5490(5) 0.057(2) Uani 1 1 d U . . O2 O 0.5626(7) 0.5328(6) 0.3791(5) 0.054(2) Uani 1 1 d . . . C7 C 0.4694(11) 0.3942(9) 0.6050(7) 0.051(2) Uani 1 1 d U . . C8 C 0.4570(14) 0.3370(10) 0.6656(8) 0.066(3) Uani 1 1 d U . . F17 F 0.4139(10) 0.2440(7) 0.6363(6) 0.090(3) Uani 1 1 d U . . F18 F 0.5634(9) 0.3547(8) 0.7016(6) 0.093(3) Uani 1 1 d U . . F19 F 0.3922(10) 0.3602(8) 0.7193(6) 0.091(3) Uani 1 1 d U . . O3 O 0.6302(9) -0.0137(7) 0.1014(6) 0.072(3) Uani 1 1 d U . . O4 O 0.5080(9) 0.1445(7) -0.0399(6) 0.074(3) Uani 1 1 d . . . C9 C 0.5788(11) -0.1010(11) 0.0828(8) 0.065(3) Uani 1 1 d U . . C10 C 0.6327(14) -0.1599(13) 0.1199(10) 0.078(3) Uani 1 1 d U . . F20 F 0.5669(12) -0.2522(10) 0.1112(11) 0.157(6) Uani 1 1 d U . . F21 F 0.7314(9) -0.1659(8) 0.0891(6) 0.096(3) Uani 1 1 d U . . F22 F 0.6723(10) -0.1218(11) 0.1944(6) 0.110(4) Uani 1 1 d U . . C20 C 0.146(2) 0.2926(18) 0.8204(16) 0.057(6) Uani 0.5 1 d P . . H20A H 0.2175 0.2851 0.839 0.068 Uiso 0.5 1 calc PR . . H20B H 0.1622 0.3578 0.8148 0.068 Uiso 0.5 1 calc PR . . Cl1 Cl 0.0477(6) 0.2726(5) 0.8835(3) 0.0604(17) Uani 0.5 1 d P . . Cl2 Cl 0.0915(11) 0.2109(7) 0.7312(4) 0.126(5) Uani 0.5 1 d P . . 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 0.0342(2) 0.0547(3) 0.0388(2) -0.00102(18) 0.00303(16) 0.02109(19) Au2 0.0285(2) 0.0453(2) 0.0360(2) -0.00732(16) -0.00525(14) 0.02044(16) Ag1 0.0518(5) 0.0478(5) 0.0482(5) -0.0131(4) 0.0005(4) 0.0243(4) Ag2 0.0561(6) 0.0560(6) 0.0604(6) -0.0201(5) 0.0097(4) 0.0124(4) C1 0.041(5) 0.054(6) 0.061(7) -0.006(5) -0.004(5) 0.024(5) C2 0.029(4) 0.072(7) 0.031(5) -0.001(4) -0.001(4) 0.018(4) C3 0.043(5) 0.050(6) 0.048(6) -0.015(4) -0.008(4) 0.017(4) C4 0.050(6) 0.042(6) 0.092(10) -0.008(5) -0.024(5) 0.006(4) C5 0.059(6) 0.047(7) 0.089(10) 0.004(6) -0.017(6) 0.019(5) C6 0.043(5) 0.057(6) 0.052(6) 0.001(5) 0.001(4) 0.024(4) F1 0.039(3) 0.065(4) 0.059(4) 0.006(3) -0.004(3) 0.024(3) F2 0.040(3) 0.069(5) 0.067(5) -0.001(4) -0.012(3) 0.014(3) F3 0.082(7) 0.064(6) 0.161(11) 0.044(6) -0.032(6) 0.009(5) F4 0.050(4) 0.073(5) 0.072(5) 0.013(4) -0.006(3) 0.025(4) C11 0.062(6) 0.047(7) 0.110(8) 0.014(6) -0.018(6) 0.012(5) C12 0.056(9) 0.080(12) 0.185(14) -0.016(11) 0.031(9) 0.011(7) C13 0.053(9) 0.081(12) 0.225(15) 0.023(11) 0.029(10) 0.022(7) C14 0.063(9) 0.084(10) 0.184(12) 0.075(9) -0.043(8) -0.001(8) C15 0.073(10) 0.081(11) 0.165(12) 0.051(10) -0.054(8) -0.012(8) C16 0.071(9) 0.058(9) 0.126(9) 0.017(8) -0.041(7) -0.003(6) F5 0.099(9) 0.129(11) 0.217(14) -0.064(10) 0.087(10) -0.006(7) F6 0.117(11) 0.133(12) 0.306(18) -0.008(13) 0.127(13) 0.026(9) Br1 0.0640(12) 0.1025(17) 0.333(5) 0.131(3) -0.0409(18) -0.0114(11) F7 0.152(13) 0.129(11) 0.164(10) 0.057(8) -0.079(9) -0.068(9) F8 0.176(13) 0.103(9) 0.086(7) 0.019(6) -0.036(6) -0.056(9) C21 0.029(4) 0.046(5) 0.039(5) -0.010(4) -0.006(4) 0.022(4) C22 0.030(4) 0.037(5) 0.034(5) -0.014(3) -0.007(3) 0.013(3) C23 0.027(4) 0.049(5) 0.035(5) -0.012(4) -0.006(3) 0.019(4) C24 0.031(4) 0.058(5) 0.026(4) -0.008(4) 0.000(3) 0.022(4) C25 0.035(4) 0.059(6) 0.037(5) 0.003(4) 0.001(4) 0.025(4) C26 0.027(4) 0.061(6) 0.034(5) -0.001(4) 0.004(4) 0.023(4) F9 0.039(3) 0.045(3) 0.049(3) -0.006(3) -0.007(3) 0.022(3) F10 0.028(3) 0.049(3) 0.057(4) -0.002(3) -0.002(3) 0.017(2) F11 0.036(3) 0.067(4) 0.053(4) 0.020(3) 0.004(3) 0.022(3) F12 0.030(3) 0.071(5) 0.061(4) 0.015(3) 0.003(3) 0.020(3) C31 0.025(4) 0.047(5) 0.035(5) 0.002(4) 0.004(3) 0.013(4) C32 0.032(4) 0.047(5) 0.038(5) -0.003(4) 0.002(4) 0.014(4) C33 0.037(5) 0.049(5) 0.040(5) 0.005(4) 0.005(4) 0.022(4) C34 0.032(5) 0.059(6) 0.038(5) 0.007(4) 0.000(4) 0.025(4) C35 0.028(4) 0.048(5) 0.042(5) 0.008(4) 0.003(4) 0.014(4) C36 0.029(4) 0.047(5) 0.033(5) -0.004(4) -0.001(3) 0.015(4) F13 0.039(3) 0.048(3) 0.041(3) -0.007(3) -0.003(2) 0.017(3) F14 0.042(3) 0.046(3) 0.055(4) 0.000(3) 0.008(3) 0.021(3) Br2 0.0323(6) 0.0686(8) 0.0831(9) 0.0141(7) 0.0026(5) 0.0279(5) F15 0.033(3) 0.063(4) 0.052(4) 0.002(3) -0.010(3) 0.015(3) F16 0.042(3) 0.058(4) 0.050(4) -0.017(3) -0.014(3) 0.026(3) P1 0.0336(12) 0.0476(15) 0.0287(11) -0.0050(10) 0.0013(9) 0.0221(11) P2 0.0320(12) 0.0423(14) 0.0350(12) -0.0068(10) -0.0065(10) 0.0210(11) C51 0.028(4) 0.048(5) 0.030(4) -0.006(4) -0.002(3) 0.021(4) C52 0.034(4) 0.044(5) 0.038(5) -0.007(4) -0.005(4) 0.022(4) C53 0.038(5) 0.050(5) 0.039(5) -0.014(4) -0.003(4) 0.024(4) C54 0.029(4) 0.069(7) 0.038(5) -0.005(5) 0.001(4) 0.020(4) C55 0.033(4) 0.055(5) 0.032(5) -0.001(4) 0.000(4) 0.013(4) C56 0.043(5) 0.048(5) 0.026(4) -0.004(4) 0.002(4) 0.019(4) C61 0.042(5) 0.050(5) 0.029(4) 0.001(4) 0.006(4) 0.023(5) C62 0.061(7) 0.066(7) 0.039(5) 0.000(5) 0.001(5) 0.038(6) C63 0.064(8) 0.089(9) 0.034(5) 0.001(5) 0.000(5) 0.042(7) C64 0.056(7) 0.089(8) 0.040(6) -0.020(6) -0.003(5) 0.034(7) C65 0.061(8) 0.055(7) 0.054(6) -0.014(5) 0.004(5) 0.028(6) C66 0.057(7) 0.052(6) 0.048(6) 0.000(5) -0.001(5) 0.027(6) C71 0.053(6) 0.056(7) 0.030(5) 0.000(4) -0.001(4) 0.028(5) C72 0.046(6) 0.074(8) 0.043(6) 0.002(5) 0.004(5) 0.028(6) C73 0.069(7) 0.080(9) 0.052(7) 0.004(6) 0.009(6) 0.053(7) C74 0.084(9) 0.093(11) 0.060(8) 0.019(7) 0.011(7) 0.057(9) C75 0.068(7) 0.082(10) 0.053(7) 0.019(6) 0.012(6) 0.035(7) C76 0.047(6) 0.079(9) 0.045(6) 0.008(5) 0.009(5) 0.034(6) C81 0.057(6) 0.053(6) 0.039(5) 0.002(4) 0.002(4) 0.036(5) C82 0.081(8) 0.050(6) 0.040(5) 0.001(5) 0.002(5) 0.029(5) C83 0.105(11) 0.062(9) 0.063(8) 0.018(6) 0.015(7) 0.033(7) C84 0.125(13) 0.095(11) 0.050(7) 0.026(7) 0.014(7) 0.066(8) C85 0.095(10) 0.104(12) 0.050(7) 0.011(7) -0.010(7) 0.055(7) C86 0.078(8) 0.067(8) 0.047(6) -0.002(5) -0.010(5) 0.038(6) C91 0.030(5) 0.049(6) 0.037(4) -0.008(4) -0.002(4) 0.019(4) C92 0.031(5) 0.046(6) 0.041(5) -0.004(4) 0.005(4) 0.015(4) C93 0.034(5) 0.051(6) 0.045(5) -0.018(4) -0.003(4) 0.014(5) C94 0.039(6) 0.049(6) 0.060(5) -0.021(5) 0.000(5) 0.016(5) C95 0.060(8) 0.060(8) 0.067(6) -0.007(6) -0.006(6) 0.040(6) C96 0.051(6) 0.048(6) 0.048(5) -0.008(5) -0.006(5) 0.027(5) O1 0.064(5) 0.055(5) 0.049(4) -0.009(4) -0.005(4) 0.030(4) O2 0.047(5) 0.061(5) 0.051(5) 0.000(4) 0.003(4) 0.024(4) C7 0.049(6) 0.050(6) 0.047(5) -0.009(4) -0.009(4) 0.021(5) C8 0.079(8) 0.055(6) 0.059(7) 0.001(5) -0.014(5) 0.028(7) F17 0.116(8) 0.057(5) 0.083(6) 0.007(4) -0.019(5) 0.014(5) F18 0.096(6) 0.103(7) 0.079(6) 0.006(5) -0.033(5) 0.044(5) F19 0.116(7) 0.090(7) 0.086(6) 0.035(5) 0.025(5) 0.048(6) O3 0.058(6) 0.062(5) 0.072(6) -0.016(5) 0.002(5) 0.009(4) O4 0.063(6) 0.056(6) 0.082(7) -0.009(5) -0.007(5) 0.007(5) C9 0.042(6) 0.064(6) 0.069(7) -0.014(6) 0.014(6) 0.008(5) C10 0.055(8) 0.077(8) 0.085(8) 0.005(7) 0.008(6) 0.003(6) F20 0.097(8) 0.111(8) 0.242(16) 0.085(9) -0.056(9) -0.023(7) F21 0.086(6) 0.115(8) 0.103(7) 0.019(6) 0.029(6) 0.058(6) F22 0.080(7) 0.168(11) 0.078(5) 0.023(6) 0.015(5) 0.035(7) C20 0.035(11) 0.045(13) 0.084(18) 0.016(12) -0.017(11) 0.005(10) Cl1 0.068(4) 0.087(5) 0.035(3) -0.002(3) -0.007(2) 0.051(4) Cl2 0.178(11) 0.088(6) 0.035(3) -0.005(4) 0.025(5) -0.057(7) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 C1 2.079(13) . ? Au1 P1 2.268(3) . ? Au1 Ag2 2.9106(10) . ? Au1 Au2 2.9884(5) . ? Au2 C21 2.044(9) . ? Au2 P2 2.285(2) . ? Au2 Ag1 2.8532(9) . ? Ag1 O2 2.202(9) . ? Ag1 O1 2.207(10) . ? Ag1 Ag1 2.8605(16) 2_666 ? Ag2 O3 2.213(12) . ? Ag2 O4 2.226(12) . ? Ag2 C1 2.698(12) . ? Ag2 Ag2 2.9293(19) 2_655 ? C1 C6 1.320(19) . ? C1 C2 1.438(16) . ? C2 C3 1.345(17) . ? C2 F1 1.361(15) . ? C3 C4 1.31(2) . ? C3 F2 1.324(14) . ? C4 C5 1.432(19) . ? C4 C11 1.50(2) . ? C5 F3 1.329(17) . ? C5 C6 1.375(19) . ? C6 F4 1.342(14) . ? C11 C16 1.37(2) . ? C11 C12 1.38(3) . ? C12 C13 1.36(3) . ? C12 F5 1.41(3) . ? C13 C14 1.30(4) . ? C13 F6 1.38(3) . ? C14 C15 1.34(4) . ? C14 Br1 1.912(19) . ? C15 F7 1.40(3) . ? C15 C16 1.40(3) . ? C16 F8 1.35(3) . ? C21 C26 1.378(16) . ? C21 C22 1.418(14) . ? C22 F9 1.339(13) . ? C22 C23 1.389(14) . ? C23 F10 1.354(12) . ? C23 C24 1.378(16) . ? C24 C25 1.399(15) . ? C24 C31 1.479(14) . ? C25 F11 1.335(14) . ? C25 C26 1.378(14) . ? C26 F12 1.365(12) . ? C31 C32 1.383(14) . ? C31 C36 1.397(13) . ? C32 F13 1.332(12) . ? C32 C33 1.386(14) . ? C33 F14 1.332(12) . ? C33 C34 1.395(15) . ? C34 C35 1.371(15) . ? C34 Br2 1.854(10) . ? C35 F15 1.328(12) . ? C35 C36 1.391(14) . ? C36 F16 1.350(11) . ? P1 C61 1.818(10) . ? P1 C71 1.826(12) . ? P1 C51 1.845(9) . ? P2 C91 1.810(10) . ? P2 C81 1.831(12) . ? P2 C52 1.839(11) . ? C51 C56 1.384(15) . ? C51 C52 1.421(13) . ? C52 C53 1.388(14) . ? C53 C54 1.379(16) . ? C54 C55 1.373(16) . ? C55 C56 1.354(14) . ? C61 C66 1.347(16) . ? C61 C62 1.410(16) . ? C62 C63 1.350(17) . ? C63 C64 1.40(2) . ? C64 C65 1.36(2) . ? C65 C66 1.418(17) . ? C71 C76 1.374(18) . ? C71 C72 1.407(16) . ? C72 C73 1.431(19) . ? C73 C74 1.37(2) . ? C74 C75 1.41(2) . ? C75 C76 1.370(19) . ? C81 C82 1.366(19) . ? C81 C86 1.393(17) . ? C82 C83 1.38(2) . ? C83 C84 1.37(2) . ? C84 C85 1.33(3) . ? C85 C86 1.35(2) . ? C91 C96 1.362(16) . ? C91 C92 1.427(15) . ? C92 C93 1.399(14) . ? C93 C94 1.381(19) . ? C94 C95 1.39(2) . ? C95 C96 1.411(16) . ? O1 C7 1.214(14) . ? O2 C7 1.249(14) 2_666 ? C7 O2 1.249(14) 2_666 ? C7 C8 1.52(2) . ? C8 F17 1.316(16) . ? C8 F19 1.323(18) . ? C8 F18 1.351(17) . ? O3 C9 1.238(17) . ? O4 C9 1.204(16) 2_655 ? C9 O4 1.204(16) 2_655 ? C9 C10 1.50(2) . ? C10 F20 1.35(2) . ? C10 F22 1.35(2) . ? C10 F21 1.358(18) . ? C20 Cl1 1.68(3) . ? C20 Cl2 1.77(3) . ? 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 C1 Au1 P1 173.0(3) . . ? C1 Au1 Ag2 62.9(3) . . ? P1 Au1 Ag2 110.77(6) . . ? C1 Au1 Au2 100.5(3) . . ? P1 Au1 Au2 83.74(6) . . ? Ag2 Au1 Au2 149.66(3) . . ? C21 Au2 P2 175.6(3) . . ? C21 Au2 Ag1 74.1(3) . . ? P2 Au2 Ag1 102.76(7) . . ? C21 Au2 Au1 102.6(3) . . ? P2 Au2 Au1 81.78(6) . . ? Ag1 Au2 Au1 145.08(3) . . ? O2 Ag1 O1 163.6(3) . . ? O2 Ag1 Au2 94.0(2) . . ? O1 Ag1 Au2 97.1(2) . . ? O2 Ag1 Ag1 81.6(2) . 2_666 ? O1 Ag1 Ag1 82.0(2) . 2_666 ? Au2 Ag1 Ag1 133.47(5) . 2_666 ? O3 Ag2 O4 157.0(4) . . ? O3 Ag2 C1 113.1(4) . . ? O4 Ag2 C1 89.8(4) . . ? O3 Ag2 Au1 103.2(3) . . ? O4 Ag2 Au1 95.5(3) . . ? C1 Ag2 Au1 43.3(3) . . ? O3 Ag2 Ag2 81.4(2) . 2_655 ? O4 Ag2 Ag2 78.7(3) . 2_655 ? C1 Ag2 Ag2 153.9(3) . 2_655 ? Au1 Ag2 Ag2 114.05(5) . 2_655 ? C6 C1 C2 115.4(12) . . ? C6 C1 Au1 124.8(9) . . ? C2 C1 Au1 118.2(10) . . ? C6 C1 Ag2 112.8(9) . . ? C2 C1 Ag2 96.4(7) . . ? Au1 C1 Ag2 73.8(4) . . ? C3 C2 F1 117.2(10) . . ? C3 C2 C1 122.6(13) . . ? F1 C2 C1 120.2(11) . . ? C4 C3 F2 118.0(12) . . ? C4 C3 C2 120.8(12) . . ? F2 C3 C2 121.1(13) . . ? C3 C4 C5 119.1(13) . . ? C3 C4 C11 122.7(13) . . ? C5 C4 C11 118.2(14) . . ? F3 C5 C6 119.3(12) . . ? F3 C5 C4 121.9(13) . . ? C6 C5 C4 118.7(13) . . ? C1 C6 F4 118.9(11) . . ? C1 C6 C5 123.2(12) . . ? F4 C6 C5 117.9(12) . . ? C16 C11 C12 113.8(18) . . ? C16 C11 C4 123.6(19) . . ? C12 C11 C4 122.3(16) . . ? C13 C12 C11 125(2) . . ? C13 C12 F5 117(2) . . ? C11 C12 F5 118.1(16) . . ? C14 C13 C12 119(3) . . ? C14 C13 F6 121(2) . . ? C12 C13 F6 119(3) . . ? C13 C14 C15 120(2) . . ? C13 C14 Br1 119(2) . . ? C15 C14 Br1 120.5(19) . . ? C14 C15 F7 124.0(19) . . ? C14 C15 C16 121(2) . . ? F7 C15 C16 115(3) . . ? F8 C16 C11 116.8(16) . . ? F8 C16 C15 123(2) . . ? C11 C16 C15 120(2) . . ? C26 C21 C22 115.1(9) . . ? C26 C21 Au2 122.6(8) . . ? C22 C21 Au2 122.0(8) . . ? F9 C22 C23 118.8(9) . . ? F9 C22 C21 120.4(9) . . ? C23 C22 C21 120.8(11) . . ? F10 C23 C24 120.1(8) . . ? F10 C23 C22 117.2(10) . . ? C24 C23 C22 122.7(10) . . ? C23 C24 C25 116.8(9) . . ? C23 C24 C31 120.4(9) . . ? C25 C24 C31 122.7(10) . . ? F11 C25 C26 120.6(10) . . ? F11 C25 C24 119.1(9) . . ? C26 C25 C24 120.3(11) . . ? F12 C26 C21 119.3(9) . . ? F12 C26 C25 116.3(10) . . ? C21 C26 C25 124.2(10) . . ? C32 C31 C36 116.8(9) . . ? C32 C31 C24 121.8(9) . . ? C36 C31 C24 121.0(9) . . ? F13 C32 C31 119.3(9) . . ? F13 C32 C33 118.9(9) . . ? C31 C32 C33 121.7(10) . . ? F14 C33 C32 118.6(10) . . ? F14 C33 C34 120.8(9) . . ? C32 C33 C34 120.6(10) . . ? C35 C34 C33 118.5(9) . . ? C35 C34 Br2 121.4(8) . . ? C33 C34 Br2 120.1(8) . . ? F15 C35 C34 119.6(9) . . ? F15 C35 C36 119.9(9) . . ? C34 C35 C36 120.5(10) . . ? F16 C36 C35 118.2(9) . . ? F16 C36 C31 120.0(9) . . ? C35 C36 C31 121.8(9) . . ? C61 P1 C71 106.5(5) . . ? C61 P1 C51 101.6(4) . . ? C71 P1 C51 105.8(5) . . ? C61 P1 Au1 107.8(4) . . ? C71 P1 Au1 110.1(4) . . ? C51 P1 Au1 123.6(4) . . ? C91 P2 C81 103.6(5) . . ? C91 P2 C52 104.6(5) . . ? C81 P2 C52 105.0(5) . . ? C91 P2 Au2 110.9(3) . . ? C81 P2 Au2 117.1(4) . . ? C52 P2 Au2 114.4(3) . . ? C56 C51 C52 118.8(9) . . ? C56 C51 P1 116.6(7) . . ? C52 C51 P1 124.6(8) . . ? C53 C52 C51 118.4(10) . . ? C53 C52 P2 117.3(8) . . ? C51 C52 P2 124.2(7) . . ? C54 C53 C52 120.9(10) . . ? C55 C54 C53 119.8(10) . . ? C56 C55 C54 120.5(10) . . ? C55 C56 C51 121.5(10) . . ? C66 C61 C62 119.3(10) . . ? C66 C61 P1 123.0(9) . . ? C62 C61 P1 117.7(8) . . ? C63 C62 C61 120.4(12) . . ? C62 C63 C64 120.4(13) . . ? C65 C64 C63 119.6(12) . . ? C64 C65 C66 119.2(12) . . ? C61 C66 C65 120.7(12) . . ? C76 C71 C72 119.7(11) . . ? C76 C71 P1 124.6(9) . . ? C72 C71 P1 115.7(10) . . ? C71 C72 C73 118.1(12) . . ? C74 C73 C72 121.5(13) . . ? C73 C74 C75 118.4(14) . . ? C76 C75 C74 120.9(14) . . ? C75 C76 C71 121.4(12) . . ? C82 C81 C86 119.6(12) . . ? C82 C81 P2 117.6(9) . . ? C86 C81 P2 122.8(11) . . ? C81 C82 C83 118.8(13) . . ? C84 C83 C82 121.3(17) . . ? C85 C84 C83 118.1(15) . . ? C84 C85 C86 123.2(16) . . ? C85 C86 C81 118.7(16) . . ? C96 C91 C92 117.2(10) . . ? C96 C91 P2 124.0(9) . . ? C92 C91 P2 118.7(8) . . ? C93 C92 C91 122.6(11) . . ? C94 C93 C92 116.7(11) . . ? C93 C94 C95 123.3(10) . . ? C94 C95 C96 117.8(12) . . ? C91 C96 C95 122.3(12) . . ? C7 O1 Ag1 123.2(9) . . ? C7 O2 Ag1 123.2(8) 2_666 . ? O1 C7 O2 129.9(13) . 2_666 ? O1 C7 C8 114.7(11) . . ? O2 C7 C8 115.4(11) 2_666 . ? F17 C8 F19 107.5(14) . . ? F17 C8 F18 107.9(12) . . ? F19 C8 F18 105.9(12) . . ? F17 C8 C7 112.2(11) . . ? F19 C8 C7 114.5(11) . . ? F18 C8 C7 108.4(13) . . ? C9 O3 Ag2 122.1(11) . . ? C9 O4 Ag2 124.3(11) 2_655 . ? O4 C9 O3 129.3(17) 2_655 . ? O4 C9 C10 116.2(14) 2_655 . ? O3 C9 C10 114.6(13) . . ? F20 C10 F22 108.8(16) . . ? F20 C10 F21 104.3(16) . . ? F22 C10 F21 101.6(13) . . ? F20 C10 C9 115.0(14) . . ? F22 C10 C9 115.2(15) . . ? F21 C10 C9 110.6(14) . . ? Cl1 C20 Cl2 110.2(13) . . ? ######################################################################END