Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Wang, Quan-Ming' _publ_contact_author_email qmwang@xmu.edu.cn _publ_section_title ; Luminescent gold(I)-copper(I) clusters with unprecedented carbon-centered trigonal prismatic hexagold ; loop_ _publ_author_name J.-H.Jia J.-X.Liang Z.Lei Z.-X.Cao Q.-M.Wang # Attachment '- jjh6.CIF' data_1 _database_code_depnum_ccdc_archive 'CCDC 774578' #TrackingRef '- jjh6.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C115 H110 Au6 B4 Cl12 Cu2 F16 N6 P6' _chemical_formula_weight 3843.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 17.5733(3) _cell_length_b 17.4274(5) _cell_length_c 21.4717(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.610(2) _cell_angle_gamma 90.00 _cell_volume 6575.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.941 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3664 _exptl_absorpt_coefficient_mu 7.370 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1884 _exptl_absorpt_correction_T_max 0.7570 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 48447 _diffrn_reflns_av_R_equivalents 0.0865 _diffrn_reflns_av_sigmaI/netI 0.2222 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 30.82 _reflns_number_total 17103 _reflns_number_gt 7357 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17103 _refine_ls_number_parameters 679 _refine_ls_number_restraints 58 _refine_ls_R_factor_all 0.1379 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1291 _refine_ls_wR_factor_gt 0.1192 _refine_ls_goodness_of_fit_ref 0.887 _refine_ls_restrained_S_all 0.897 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.32910(2) 0.08927(3) 0.74864(2) 0.02004(11) Uani 1 1 d . . . Au2 Au 0.32721(2) 0.22843(3) 0.81924(2) 0.02076(12) Uani 1 1 d . . . Au3 Au 0.32927(2) 0.23449(3) 0.68588(2) 0.02194(13) Uani 1 1 d . . . Cu1 Cu 0.46281(7) 0.18732(9) 0.75522(7) 0.0255(4) Uani 1 1 d . . . C1 C 0.2500 0.1824(10) 0.7500 0.017(4) Uani 1 2 d S . . P1 P 0.41453(16) -0.0069(2) 0.75702(13) 0.0219(8) Uani 1 1 d . . . P2 P 0.40899(16) 0.2852(2) 0.88645(14) 0.0238(8) Uani 1 1 d . . . P3 P 0.41472(17) 0.2782(2) 0.61694(15) 0.0279(8) Uani 1 1 d . . . N1 N 0.5107(5) 0.0982(6) 0.8081(4) 0.024(2) Uani 1 1 d . . . N2 N 0.5073(5) 0.2889(6) 0.7929(5) 0.030(3) Uani 1 1 d . . . N3 N 0.5123(5) 0.1748(6) 0.6663(4) 0.026(2) Uani 1 1 d . . . C111 C 0.4911(6) 0.0237(8) 0.8094(5) 0.022(3) Uani 1 1 d . . . C112 C 0.5320(6) -0.0320(9) 0.8439(5) 0.035(4) Uani 1 1 d . . . H11A H 0.5169 -0.0843 0.8433 0.042 Uiso 1 1 calc R . . C113 C 0.5950(7) -0.0084(8) 0.8789(5) 0.031(3) Uani 1 1 d . . . H11B H 0.6231 -0.0443 0.9032 0.038 Uiso 1 1 calc R . . C114 C 0.6160(7) 0.0677(9) 0.8779(6) 0.042(4) Uani 1 1 d . . . H11C H 0.6602 0.0844 0.8999 0.050 Uiso 1 1 calc R . . C115 C 0.5712(6) 0.1206(8) 0.8439(5) 0.029(3) Uani 1 1 d . . . H11D H 0.5836 0.1736 0.8460 0.035 Uiso 1 1 calc R . . C121 C 0.3731(7) -0.0922(8) 0.7897(5) 0.029(3) Uani 1 1 d . . . C122 C 0.3253(6) -0.0846(9) 0.8404(6) 0.036(3) Uani 1 1 d . . . H12A H 0.3175 -0.0355 0.8584 0.044 Uiso 1 1 calc R . . C123 C 0.2891(8) -0.1479(9) 0.8648(6) 0.045(4) Uani 1 1 d . . . H12B H 0.2570 -0.1426 0.8998 0.054 Uiso 1 1 calc R . . C124 C 0.2992(8) -0.2153(10) 0.8393(7) 0.055(5) Uani 1 1 d . . . H12C H 0.2734 -0.2583 0.8561 0.066 Uiso 1 1 calc R . . C125 C 0.3476(10) -0.2266(10) 0.7871(7) 0.063(5) Uani 1 1 d . . . H12D H 0.3534 -0.2758 0.7686 0.076 Uiso 1 1 calc R . . C126 C 0.3846(8) -0.1649(9) 0.7651(7) 0.050(4) Uani 1 1 d . . . H12E H 0.4195 -0.1713 0.7320 0.059 Uiso 1 1 calc R . . C131 C 0.4645(6) -0.0359(7) 0.6872(5) 0.020(3) Uani 1 1 d . . . C132 C 0.5332(6) -0.0722(8) 0.6876(6) 0.034(3) Uani 1 1 d . . . H13A H 0.5578 -0.0821 0.7263 0.041 Uiso 1 1 calc R . . C133 C 0.5677(7) -0.0949(9) 0.6336(6) 0.044(4) Uani 1 1 d . . . H13B H 0.6137 -0.1234 0.6359 0.053 Uiso 1 1 calc R . . C134 C 0.5386(8) -0.0780(8) 0.5794(7) 0.045(4) Uani 1 1 d . . . H13C H 0.5636 -0.0934 0.5424 0.054 Uiso 1 1 calc R . . C135 C 0.4698(8) -0.0367(8) 0.5761(6) 0.042(4) Uani 1 1 d . . . H13D H 0.4491 -0.0226 0.5366 0.051 Uiso 1 1 calc R . . C136 C 0.4322(7) -0.0164(7) 0.6300(6) 0.030(3) Uani 1 1 d . . . H13E H 0.3852 0.0104 0.6279 0.036 Uiso 1 1 calc R . . C211 C 0.4843(7) 0.3318(7) 0.8425(6) 0.027(3) Uani 1 1 d . . . C212 C 0.5180(7) 0.3983(9) 0.8614(6) 0.045(4) Uani 1 1 d . . . H21A H 0.5010 0.4237 0.8978 0.054 Uiso 1 1 calc R . . C213 C 0.5780(8) 0.4292(8) 0.8266(7) 0.052(4) Uani 1 1 d . . . H21B H 0.5978 0.4788 0.8354 0.062 Uiso 1 1 calc R . . C214 C 0.6073(8) 0.3844(9) 0.7788(7) 0.047(4) Uani 1 1 d . . . H21C H 0.6533 0.3975 0.7586 0.057 Uiso 1 1 calc R . . C215 C 0.5661(6) 0.3196(8) 0.7622(6) 0.033(3) Uani 1 1 d . . . H21D H 0.5810 0.2942 0.7251 0.040 Uiso 1 1 calc R . . C221 C 0.3615(7) 0.3576(8) 0.9297(6) 0.036(3) Uani 1 1 d . . . C222 C 0.3139(8) 0.4084(10) 0.8981(7) 0.052(4) Uani 1 1 d . . . H22A H 0.3107 0.4064 0.8540 0.063 Uiso 1 1 calc R . . C223 C 0.2715(9) 0.4615(10) 0.9297(9) 0.067(5) Uani 1 1 d . . . H22B H 0.2410 0.4964 0.9064 0.080 Uiso 1 1 calc R . . C224 C 0.2709(9) 0.4664(11) 0.9934(9) 0.070(6) Uani 1 1 d . . . H22C H 0.2381 0.5009 1.0143 0.084 Uiso 1 1 calc R . . C225 C 0.3188(9) 0.4203(11) 1.0250(8) 0.070(6) Uani 1 1 d . . . H22D H 0.3223 0.4257 1.0689 0.084 Uiso 1 1 calc R . . C226 C 0.3663(8) 0.3617(9) 0.9948(6) 0.045(4) Uani 1 1 d . . . H22E H 0.3984 0.3284 1.0182 0.054 Uiso 1 1 calc R . . C231 C 0.4601(6) 0.2248(8) 0.9409(5) 0.027(3) Uani 1 1 d . . . C232 C 0.5256(7) 0.2460(8) 0.9700(6) 0.037(4) Uani 1 1 d . . . H23A H 0.5453 0.2960 0.9634 0.044 Uiso 1 1 calc R . . C233 C 0.5647(8) 0.1952(10) 1.0096(6) 0.046(4) Uani 1 1 d . . . H23B H 0.6110 0.2105 1.0292 0.055 Uiso 1 1 calc R . . C234 C 0.5359(8) 0.1236(10) 1.0199(6) 0.046(4) Uani 1 1 d . . . H23C H 0.5624 0.0892 1.0468 0.055 Uiso 1 1 calc R . . C235 C 0.4694(7) 0.1006(9) 0.9921(6) 0.044(4) Uani 1 1 d . . . H23D H 0.4492 0.0508 0.9991 0.053 Uiso 1 1 calc R . . C236 C 0.4323(8) 0.1529(9) 0.9532(6) 0.043(4) Uani 1 1 d . . . H23E H 0.3854 0.1381 0.9342 0.052 Uiso 1 1 calc R . . C311 C 0.4920(6) 0.2087(8) 0.6125(6) 0.034(4) Uani 1 1 d . . . C312 C 0.5297(7) 0.1935(8) 0.5577(6) 0.036(4) Uani 1 1 d . . . H31A H 0.5127 0.2172 0.5202 0.043 Uiso 1 1 calc R . . C313 C 0.5904(7) 0.1454(8) 0.5561(6) 0.037(4) Uani 1 1 d . . . H31B H 0.6156 0.1358 0.5179 0.045 Uiso 1 1 calc R . . C314 C 0.6160(7) 0.1098(9) 0.6115(6) 0.044(4) Uani 1 1 d . . . H31C H 0.6593 0.0773 0.6129 0.053 Uiso 1 1 calc R . . C315 C 0.5720(6) 0.1261(7) 0.6651(6) 0.030(3) Uani 1 1 d . . . H31D H 0.5856 0.1009 0.7028 0.036 Uiso 1 1 calc R . . C321 C 0.3785(6) 0.2849(8) 0.5372(6) 0.034(4) Uani 1 1 d . . . C322 C 0.3304(7) 0.2257(9) 0.5178(6) 0.039(4) Uani 1 1 d . . . H32A H 0.3171 0.1860 0.5459 0.046 Uiso 1 1 calc R . . C323 C 0.3021(8) 0.2250(10) 0.4572(6) 0.047(4) Uani 1 1 d . . . H32B H 0.2707 0.1841 0.4429 0.056 Uiso 1 1 calc R . . C324 C 0.3210(10) 0.2864(12) 0.4173(7) 0.067(6) Uani 1 1 d . . . H32C H 0.3012 0.2879 0.3760 0.081 Uiso 1 1 calc R . . C325 C 0.3668(10) 0.3426(10) 0.4377(6) 0.057(5) Uani 1 1 d . . . H32D H 0.3800 0.3830 0.4102 0.068 Uiso 1 1 calc R . . C326 C 0.3947(8) 0.3431(9) 0.4963(6) 0.045(4) Uani 1 1 d . . . H32E H 0.4261 0.3844 0.5096 0.054 Uiso 1 1 calc R . . C331 C 0.4599(6) 0.3677(8) 0.6356(6) 0.029(3) Uani 1 1 d . . . C332 C 0.5296(7) 0.3899(9) 0.6127(6) 0.045(4) Uani 1 1 d . . . H33A H 0.5545 0.3577 0.5836 0.054 Uiso 1 1 calc R . . C333 C 0.5645(8) 0.4580(9) 0.6310(8) 0.055(4) Uani 1 1 d . . . H33B H 0.6125 0.4716 0.6143 0.065 Uiso 1 1 calc R . . C334 C 0.5313(9) 0.5037(10) 0.6713(7) 0.059(5) Uani 1 1 d . . . H33C H 0.5558 0.5497 0.6842 0.071 Uiso 1 1 calc R . . C335 C 0.4605(9) 0.4845(10) 0.6948(8) 0.061(5) Uani 1 1 d . . . H33D H 0.4364 0.5182 0.7233 0.073 Uiso 1 1 calc R . . C336 C 0.4249(8) 0.4179(9) 0.6776(6) 0.039(4) Uani 1 1 d . . . H33E H 0.3764 0.4056 0.6941 0.046 Uiso 1 1 calc R . . B1 B 0.2459(10) 0.0016(12) 1.0040(8) 0.047(5) Uiso 1 1 d . . . F1 F 0.1930(7) 0.0310(8) 0.9682(6) 0.139(5) Uiso 1 1 d . . . F2 F 0.2399(6) -0.0761(7) 1.0057(5) 0.101(4) Uiso 1 1 d . . . F3 F 0.3160(5) 0.0171(6) 0.9774(4) 0.083(3) Uiso 1 1 d . . . F4 F 0.2427(5) 0.0341(6) 1.0606(4) 0.073(3) Uiso 1 1 d . . . B2 B 0.2500 0.5573(9) 0.7500 0.064(8) Uiso 1 2 d SD . . F5 F 0.2500 0.4806(8) 0.7500 0.117(6) Uiso 1 2 d SD . . F6 F 0.2049(8) 0.5900(8) 0.7904(7) 0.061(5) Uiso 0.50 1 d PD . . F7 F 0.3245(7) 0.5769(9) 0.7661(8) 0.086(6) Uiso 0.50 1 d PD . . F8 F 0.2405(10) 0.5852(9) 0.6914(6) 0.080(6) Uiso 0.50 1 d PD . . B3 B 0.7500 -0.4469(11) 0.7500 0.107(13) Uiso 1 2 d SD . . F9 F 0.6771(8) -0.4391(12) 0.7374(10) 0.118(8) Uiso 0.50 1 d PD . . F10 F 0.7593(10) -0.5075(10) 0.7913(7) 0.093(7) Uiso 0.50 1 d PD . . F11 F 0.7710(11) -0.3836(11) 0.7873(8) 0.133(9) Uiso 0.50 1 d PD . . F12 F 0.7962(11) -0.4510(13) 0.7038(8) 0.127(9) Uiso 0.50 1 d PD . . C1S C 0.599(2) -0.304(2) 0.8059(16) 0.259(19) Uiso 1 1 d . . . H1SA H 0.5667 -0.3474 0.8203 0.311 Uiso 1 1 calc R . . H1SB H 0.6513 -0.3238 0.8013 0.311 Uiso 1 1 calc R . . Cl1 Cl 0.5985(4) -0.2328(5) 0.8616(3) 0.140(2) Uiso 1 1 d . . . Cl2 Cl 0.5647(4) -0.2730(4) 0.7321(3) 0.138(2) Uiso 1 1 d . . . C2S C 0.741(2) -0.056(2) 0.7828(15) 0.080(11) Uiso 0.50 1 d P . . H2SA H 0.6874 -0.0661 0.7875 0.096 Uiso 0.50 1 d PR . . H2SB H 0.7640 -0.0558 0.8234 0.096 Uiso 0.50 1 d PR . . Cl3 Cl 0.7500 0.0282(5) 0.7500 0.112(3) Uiso 1 2 d S . . Cl4 Cl 0.7795(6) -0.1326(7) 0.7382(6) 0.112(4) Uiso 0.50 1 d P . . C3S C 0.5968(12) 0.3424(13) 0.3887(9) 0.113(8) Uiso 1 1 d . . . H3SA H 0.5528 0.3566 0.3620 0.136 Uiso 1 1 calc R . . H3SB H 0.6432 0.3525 0.3643 0.136 Uiso 1 1 calc R . . Cl5 Cl 0.5924(3) 0.2514(4) 0.4004(3) 0.115(2) Uiso 1 1 d . . . Cl6 Cl 0.5980(3) 0.4065(4) 0.4531(3) 0.118(2) Uiso 1 1 d . . . C4S C 0.4112(14) -0.3868(18) 0.8974(10) 0.061(9) Uiso 0.50 1 d PD . . H4SA H 0.3597 -0.4069 0.8879 0.073 Uiso 0.50 1 calc PR . . H4SB H 0.4072 -0.3318 0.9085 0.073 Uiso 0.50 1 calc PR . . Cl7 Cl 0.4684(11) -0.3992(12) 0.8384(9) 0.210(8) Uiso 0.50 1 d PD . . Cl8 Cl 0.4519(6) -0.4360(8) 0.9539(5) 0.112(4) Uiso 0.50 1 d PD . . C11S C 0.746(3) 0.355(5) 0.461(2) 0.39(5) Uiso 0.50 1 d PDU . . H11E H 0.7783 0.3862 0.4345 0.582 Uiso 0.50 1 calc PR . . H11F H 0.6990 0.3820 0.4702 0.582 Uiso 0.50 1 calc PR . . H11G H 0.7342 0.3062 0.4399 0.582 Uiso 0.50 1 calc PR . . C12S C 0.7871(9) 0.3380(10) 0.5201(7) 0.006(4) Uiso 0.50 1 d PDU . . H12F H 0.8366 0.3125 0.5131 0.007 Uiso 0.50 1 calc PR . . H12G H 0.7946 0.3846 0.5458 0.007 Uiso 0.50 1 calc PR . . C13S C 0.7311(12) 0.2863(16) 0.5463(7) 0.082(11) Uiso 0.50 1 d PDU . . H13F H 0.7155 0.2456 0.5167 0.098 Uiso 0.50 1 calc PR . . H13G H 0.6856 0.3139 0.5615 0.098 Uiso 0.50 1 calc PR . . C14S C 0.7783(12) 0.2568(13) 0.5972(7) 0.058(8) Uiso 0.50 1 d PDU . . H14A H 0.7826 0.2002 0.5960 0.070 Uiso 0.50 1 calc PR . . H14B H 0.8297 0.2801 0.5978 0.070 Uiso 0.50 1 calc PR . . C15S C 0.7334(10) 0.2823(10) 0.6474(6) 0.018(5) Uiso 0.50 1 d PDU . . H15A H 0.6785 0.2799 0.6368 0.021 Uiso 0.50 1 calc PR . . H15B H 0.7469 0.3354 0.6596 0.021 Uiso 0.50 1 calc PR . . C16S C 0.7528(9) 0.2291(10) 0.6951(5) 0.002(4) Uiso 0.50 1 d PDU . . H16A H 0.7225 0.2399 0.7322 0.004 Uiso 0.50 1 calc PR . . H16B H 0.8070 0.2340 0.7056 0.004 Uiso 0.50 1 calc PR . . H16C H 0.7423 0.1768 0.6806 0.004 Uiso 0.50 1 calc PR . . 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 0.01461(19) 0.0233(3) 0.0222(2) 0.0003(2) 0.00111(16) 0.0023(2) Au2 0.0152(2) 0.0260(3) 0.0210(2) -0.0016(2) -0.00057(18) -0.0017(2) Au3 0.0152(2) 0.0283(3) 0.0224(2) 0.0056(2) 0.00440(18) 0.0008(2) Cu1 0.0189(7) 0.0286(10) 0.0292(8) 0.0011(7) 0.0034(6) 0.0003(7) C1 0.011(7) 0.025(11) 0.015(8) 0.000 0.002(6) 0.000 P1 0.0170(15) 0.027(2) 0.0221(17) -0.0003(15) 0.0030(12) 0.0021(14) P2 0.0212(15) 0.021(2) 0.0292(17) -0.0045(15) -0.0044(13) 0.0010(14) P3 0.0207(15) 0.030(2) 0.0333(18) 0.0091(17) 0.0058(13) 0.0014(16) N1 0.024(5) 0.028(7) 0.020(5) -0.006(5) 0.005(4) -0.004(5) N2 0.012(5) 0.033(8) 0.044(7) 0.001(6) -0.005(4) 0.003(5) N3 0.024(5) 0.028(7) 0.026(6) 0.000(5) 0.011(4) -0.006(5) C111 0.021(6) 0.038(9) 0.008(5) 0.000(6) 0.007(5) 0.004(6) C112 0.020(6) 0.053(11) 0.032(7) 0.005(7) 0.000(5) 0.007(7) C113 0.031(7) 0.033(9) 0.030(7) 0.011(7) -0.010(6) 0.011(7) C114 0.031(7) 0.067(13) 0.028(7) 0.014(8) -0.006(6) 0.002(8) C115 0.026(6) 0.034(9) 0.027(7) 0.001(6) 0.001(5) 0.005(6) C121 0.035(7) 0.023(8) 0.028(7) -0.006(6) -0.005(5) 0.005(7) C122 0.024(6) 0.038(10) 0.047(8) 0.004(8) 0.009(6) 0.000(7) C123 0.062(10) 0.038(11) 0.037(9) 0.009(8) 0.009(7) -0.011(9) C124 0.051(9) 0.049(12) 0.066(11) 0.026(10) 0.005(8) -0.025(9) C125 0.098(13) 0.030(10) 0.063(11) 0.001(9) 0.006(10) -0.029(11) C126 0.049(9) 0.051(12) 0.048(9) -0.012(9) 0.023(7) -0.018(9) C131 0.025(6) 0.019(7) 0.017(6) -0.005(5) 0.005(5) 0.001(6) C132 0.025(6) 0.038(10) 0.039(8) -0.012(7) -0.001(6) 0.017(6) C133 0.042(8) 0.057(11) 0.034(8) -0.004(8) 0.008(6) 0.024(8) C134 0.048(9) 0.041(11) 0.048(9) -0.012(8) 0.025(7) 0.001(8) C135 0.070(10) 0.033(10) 0.025(7) -0.007(7) 0.016(7) 0.009(8) C136 0.026(6) 0.027(8) 0.038(8) -0.002(6) 0.001(6) -0.001(6) C211 0.031(7) 0.014(7) 0.037(8) -0.001(6) -0.009(6) -0.009(6) C212 0.036(8) 0.056(12) 0.043(9) -0.019(8) 0.002(7) -0.001(8) C213 0.053(9) 0.018(9) 0.085(12) -0.015(8) -0.014(9) -0.022(8) C214 0.043(8) 0.035(10) 0.063(10) 0.007(8) -0.001(7) -0.015(8) C215 0.025(7) 0.029(9) 0.046(8) 0.000(7) 0.007(6) -0.008(6) C221 0.033(7) 0.018(8) 0.055(9) 0.005(7) -0.002(6) 0.000(6) C222 0.052(9) 0.058(12) 0.046(9) 0.000(9) -0.012(7) 0.006(9) C223 0.058(10) 0.051(13) 0.091(14) -0.017(11) -0.007(10) 0.029(10) C224 0.057(11) 0.057(14) 0.096(15) -0.009(12) 0.005(10) 0.027(10) C225 0.069(11) 0.080(16) 0.061(11) -0.033(11) 0.027(9) -0.012(11) C226 0.054(9) 0.037(10) 0.043(9) 0.003(8) -0.008(7) -0.001(8) C231 0.018(6) 0.037(9) 0.027(6) 0.012(7) -0.001(5) -0.008(6) C232 0.030(7) 0.036(10) 0.044(8) -0.004(7) -0.008(6) -0.011(7) C233 0.041(8) 0.070(13) 0.026(7) 0.001(8) -0.010(6) 0.006(9) C234 0.042(8) 0.051(11) 0.046(9) 0.028(8) 0.001(7) 0.006(8) C235 0.042(8) 0.046(11) 0.045(8) 0.029(8) -0.009(7) -0.002(8) C236 0.044(8) 0.056(12) 0.029(8) 0.000(8) -0.001(6) 0.006(8) C311 0.018(6) 0.046(10) 0.037(8) 0.012(7) 0.011(5) -0.007(6) C312 0.029(7) 0.048(10) 0.031(7) -0.004(7) 0.008(6) 0.000(7) C313 0.038(8) 0.037(10) 0.037(8) -0.006(7) 0.017(6) 0.009(7) C314 0.038(8) 0.049(11) 0.046(9) -0.004(8) 0.016(7) -0.012(8) C315 0.029(7) 0.022(8) 0.039(8) 0.012(6) 0.001(6) 0.004(6) C321 0.020(6) 0.048(11) 0.035(7) 0.008(7) 0.006(5) 0.001(7) C322 0.033(7) 0.046(10) 0.036(8) 0.015(8) -0.001(6) 0.000(8) C323 0.050(9) 0.047(11) 0.043(9) 0.000(9) -0.003(7) 0.005(8) C324 0.083(12) 0.094(17) 0.025(8) -0.011(10) 0.000(8) 0.047(12) C325 0.101(13) 0.045(12) 0.024(8) 0.011(8) 0.015(8) -0.005(11) C326 0.045(8) 0.045(11) 0.046(9) 0.019(8) 0.008(7) -0.002(8) C331 0.029(7) 0.023(8) 0.036(8) 0.014(6) 0.006(6) 0.001(6) C332 0.050(9) 0.047(11) 0.038(8) 0.004(8) 0.029(7) -0.002(8) C333 0.050(9) 0.034(11) 0.080(12) 0.021(10) 0.017(9) -0.021(9) C334 0.073(12) 0.036(11) 0.068(12) -0.009(9) -0.002(10) -0.019(10) C335 0.066(11) 0.042(12) 0.074(12) 0.013(10) 0.013(10) 0.016(10) C336 0.046(8) 0.031(10) 0.040(8) 0.009(7) 0.021(7) 0.008(8) _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 2.137(13) . ? Au1 P1 2.256(3) . ? Au1 Au1 2.7814(9) 2_556 ? Au1 Au2 2.8604(7) . ? Au1 Au3 2.8672(7) . ? Au1 Cu1 2.9074(15) . ? Au2 C1 2.157(6) . ? Au2 P2 2.255(3) . ? Au2 Au3 2.7529(6) 2_556 ? Au2 Cu1 2.8550(14) . ? Au2 Au3 2.8660(6) . ? Au3 C1 2.168(7) . ? Au3 P3 2.252(3) . ? Au3 Au2 2.7529(6) 2_556 ? Au3 Cu1 2.8852(14) . ? Cu1 N1 2.095(10) . ? Cu1 N2 2.095(11) . ? Cu1 N3 2.117(9) . ? C1 Au1 2.137(13) 2_556 ? C1 Au2 2.157(6) 2_556 ? C1 Au3 2.168(7) 2_556 ? P1 C121 1.801(13) . ? P1 C131 1.817(11) . ? P1 C111 1.825(11) . ? P2 C221 1.780(14) . ? P2 C231 1.806(12) . ? P2 C211 1.823(12) . ? P3 C331 1.794(13) . ? P3 C311 1.823(13) . ? P3 C321 1.824(13) . ? N1 C111 1.344(15) . ? N1 C115 1.362(14) . ? N2 C215 1.343(14) . ? N2 C211 1.366(14) . ? N3 C311 1.343(14) . ? N3 C315 1.348(14) . ? C111 C112 1.413(16) . ? C112 C113 1.394(16) . ? C113 C114 1.376(19) . ? C114 C115 1.412(17) . ? C121 C126 1.387(18) . ? C121 C122 1.390(16) . ? C122 C123 1.380(18) . ? C123 C124 1.31(2) . ? C124 C125 1.43(2) . ? C125 C126 1.345(19) . ? C131 C132 1.363(14) . ? C131 C136 1.390(15) . ? C132 C133 1.371(16) . ? C133 C134 1.299(17) . ? C134 C135 1.409(18) . ? C135 C136 1.385(15) . ? C211 C212 1.361(17) . ? C212 C213 1.407(18) . ? C213 C214 1.392(18) . ? C214 C215 1.386(18) . ? C221 C222 1.389(18) . ? C221 C226 1.400(17) . ? C222 C223 1.372(19) . ? C223 C224 1.37(2) . ? C224 C225 1.34(2) . ? C225 C226 1.47(2) . ? C231 C232 1.354(15) . ? C231 C236 1.371(18) . ? C232 C233 1.403(18) . ? C233 C234 1.37(2) . ? C234 C235 1.366(18) . ? C235 C236 1.395(17) . ? C311 C312 1.383(16) . ? C312 C313 1.357(16) . ? C313 C314 1.410(17) . ? C314 C315 1.423(16) . ? C321 C326 1.373(17) . ? C321 C322 1.395(18) . ? C322 C323 1.388(17) . ? C323 C324 1.41(2) . ? C324 C325 1.34(2) . ? C325 C326 1.345(19) . ? C331 C332 1.379(16) . ? C331 C336 1.404(17) . ? C332 C333 1.390(19) . ? C333 C334 1.316(19) . ? C334 C335 1.39(2) . ? C335 C336 1.37(2) . ? B1 F1 1.305(19) . ? B1 F4 1.343(19) . ? B1 F2 1.36(2) . ? B1 F3 1.391(18) . ? B2 F6 1.312(11) . ? B2 F6 1.312(11) 2_556 ? B2 F5 1.337(14) . ? B2 F8 1.358(12) 2_556 ? B2 F8 1.358(12) . ? B2 F7 1.393(12) . ? B2 F7 1.393(12) 2_556 ? F6 F8 1.035(18) 2_556 ? F6 F7 1.334(19) 2_556 ? F7 F6 1.334(19) 2_556 ? F7 F8 1.48(2) 2_556 ? F8 F6 1.035(18) 2_556 ? F8 F7 1.48(2) 2_556 ? B3 F12 1.290(13) 2_656 ? B3 F12 1.290(13) . ? B3 F9 1.313(13) 2_656 ? B3 F9 1.313(13) . ? B3 F10 1.389(14) 2_656 ? B3 F10 1.389(14) . ? B3 F11 1.410(15) . ? B3 F11 1.410(15) 2_656 ? F9 F12 1.36(2) 2_656 ? F9 F11 1.44(3) 2_656 ? F9 F10 1.75(3) 2_656 ? F10 F12 1.39(3) 2_656 ? F10 F9 1.75(3) 2_656 ? F11 F9 1.44(3) 2_656 ? F11 F12 1.68(3) 2_656 ? F11 F11 1.75(4) 2_656 ? F12 F9 1.36(2) 2_656 ? F12 F10 1.39(3) 2_656 ? F12 F11 1.68(3) 2_656 ? C1S Cl1 1.73(4) . ? C1S Cl2 1.77(3) . ? C2S C2S 1.45(6) 2_656 ? C2S Cl4 1.46(4) 2_656 ? C2S Cl3 1.63(3) . ? C2S Cl4 1.79(3) . ? Cl3 C2S 1.63(3) 2_656 ? Cl4 Cl4 1.159(19) 2_656 ? Cl4 C2S 1.46(4) 2_656 ? C3S Cl5 1.61(2) . ? C3S Cl6 1.78(2) . ? C4S Cl7 1.640(17) . ? C4S Cl8 1.642(17) . ? C11S C12S 1.474(10) . ? C12S C13S 1.452(10) . ? C13S C14S 1.458(10) . ? C14S C15S 1.413(10) . ? C15S C16S 1.421(9) . ? 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 174.51(10) . . ? C1 Au1 Au1 49.4(3) . 2_556 ? P1 Au1 Au1 131.51(8) . 2_556 ? C1 Au1 Au2 48.5(2) . . ? P1 Au1 Au2 126.82(8) . . ? Au1 Au1 Au2 88.373(16) 2_556 . ? C1 Au1 Au3 48.7(2) . . ? P1 Au1 Au3 133.57(8) . . ? Au1 Au1 Au3 90.910(16) 2_556 . ? Au2 Au1 Au3 60.051(16) . . ? C1 Au1 Cu1 94.5(3) . . ? P1 Au1 Cu1 84.04(9) . . ? Au1 Au1 Cu1 143.75(3) 2_556 . ? Au2 Au1 Cu1 59.33(3) . . ? Au3 Au1 Cu1 59.95(3) . . ? C1 Au2 P2 175.2(4) . . ? C1 Au2 Au3 50.66(16) . 2_556 ? P2 Au2 Au3 129.67(8) . 2_556 ? C1 Au2 Cu1 95.56(13) . . ? P2 Au2 Cu1 83.61(8) . . ? Au3 Au2 Cu1 145.98(4) 2_556 . ? C1 Au2 Au1 47.9(4) . . ? P2 Au2 Au1 134.47(8) . . ? Au3 Au2 Au1 91.64(2) 2_556 . ? Cu1 Au2 Au1 61.15(3) . . ? C1 Au2 Au3 48.67(17) . . ? P2 Au2 Au3 127.48(8) . . ? Au3 Au2 Au3 88.966(17) 2_556 . ? Cu1 Au2 Au3 60.57(3) . . ? Au1 Au2 Au3 60.093(18) . . ? C1 Au3 P3 175.0(4) . . ? C1 Au3 Au2 50.29(14) . 2_556 ? P3 Au3 Au2 131.25(8) . 2_556 ? C1 Au3 Au2 48.33(15) . . ? P3 Au3 Au2 133.21(9) . . ? Au2 Au3 Au2 90.872(17) 2_556 . ? C1 Au3 Au1 47.8(4) . . ? P3 Au3 Au1 127.68(9) . . ? Au2 Au3 Au1 88.79(2) 2_556 . ? Au2 Au3 Au1 59.856(18) . . ? C1 Au3 Cu1 94.45(15) . . ? P3 Au3 Cu1 83.75(9) . . ? Au2 Au3 Cu1 144.71(4) 2_556 . ? Au2 Au3 Cu1 59.53(3) . . ? Au1 Au3 Cu1 60.72(3) . . ? N1 Cu1 N2 105.7(4) . . ? N1 Cu1 N3 104.2(4) . . ? N2 Cu1 N3 106.3(4) . . ? N1 Cu1 Au2 104.9(2) . . ? N2 Cu1 Au2 84.9(3) . . ? N3 Cu1 Au2 144.4(3) . . ? N1 Cu1 Au3 144.2(3) . . ? N2 Cu1 Au3 104.9(3) . . ? N3 Cu1 Au3 84.5(3) . . ? Au2 Cu1 Au3 59.90(3) . . ? N1 Cu1 Au1 84.9(3) . . ? N2 Cu1 Au1 144.4(3) . . ? N3 Cu1 Au1 103.6(3) . . ? Au2 Cu1 Au1 59.51(3) . . ? Au3 Cu1 Au1 59.34(3) . . ? Au1 C1 Au1 81.2(6) 2_556 . ? Au1 C1 Au2 132.7(4) 2_556 . ? Au1 C1 Au2 83.54(16) . . ? Au1 C1 Au2 83.54(16) 2_556 2_556 ? Au1 C1 Au2 132.7(4) . 2_556 ? Au2 C1 Au2 136.3(8) . 2_556 ? Au1 C1 Au3 83.51(13) 2_556 2_556 ? Au1 C1 Au3 138.5(4) . 2_556 ? Au2 C1 Au3 79.1(3) . 2_556 ? Au2 C1 Au3 83.0(3) 2_556 2_556 ? Au1 C1 Au3 138.5(4) 2_556 . ? Au1 C1 Au3 83.51(13) . . ? Au2 C1 Au3 83.0(3) . . ? Au2 C1 Au3 79.1(3) 2_556 . ? Au3 C1 Au3 130.5(8) 2_556 . ? C121 P1 C131 107.0(6) . . ? C121 P1 C111 107.5(5) . . ? C131 P1 C111 103.3(5) . . ? C121 P1 Au1 111.9(4) . . ? C131 P1 Au1 117.9(4) . . ? C111 P1 Au1 108.5(4) . . ? C221 P2 C231 108.0(6) . . ? C221 P2 C211 107.6(6) . . ? C231 P2 C211 103.6(5) . . ? C221 P2 Au2 110.2(4) . . ? C231 P2 Au2 117.9(5) . . ? C211 P2 Au2 109.0(4) . . ? C331 P3 C311 105.1(6) . . ? C331 P3 C321 107.6(6) . . ? C311 P3 C321 104.3(6) . . ? C331 P3 Au3 116.4(4) . . ? C311 P3 Au3 108.2(4) . . ? C321 P3 Au3 114.2(4) . . ? C111 N1 C115 117.6(11) . . ? C111 N1 Cu1 128.7(8) . . ? C115 N1 Cu1 113.6(9) . . ? C215 N2 C211 113.7(11) . . ? C215 N2 Cu1 115.6(9) . . ? C211 N2 Cu1 130.6(8) . . ? C311 N3 C315 117.4(10) . . ? C311 N3 Cu1 128.5(8) . . ? C315 N3 Cu1 114.2(8) . . ? N1 C111 C112 123.1(11) . . ? N1 C111 P1 117.2(9) . . ? C112 C111 P1 119.3(10) . . ? C113 C112 C111 118.4(13) . . ? C114 C113 C112 119.2(12) . . ? C113 C114 C115 119.2(12) . . ? N1 C115 C114 122.2(13) . . ? C126 C121 C122 118.5(13) . . ? C126 C121 P1 123.0(10) . . ? C122 C121 P1 118.4(11) . . ? C123 C122 C121 120.4(14) . . ? C124 C123 C122 119.6(14) . . ? C123 C124 C125 122.5(15) . . ? C126 C125 C124 117.4(16) . . ? C125 C126 C121 121.6(14) . . ? C132 C131 C136 118.1(10) . . ? C132 C131 P1 124.0(9) . . ? C136 C131 P1 117.8(9) . . ? C131 C132 C133 121.9(12) . . ? C134 C133 C132 121.2(13) . . ? C133 C134 C135 119.3(12) . . ? C136 C135 C134 120.3(13) . . ? C135 C136 C131 118.9(12) . . ? C212 C211 N2 124.5(11) . . ? C212 C211 P2 122.8(10) . . ? N2 C211 P2 112.5(9) . . ? C211 C212 C213 119.7(13) . . ? C214 C213 C212 117.4(13) . . ? C215 C214 C213 116.8(12) . . ? N2 C215 C214 126.8(13) . . ? C222 C221 C226 119.0(13) . . ? C222 C221 P2 118.7(11) . . ? C226 C221 P2 122.2(11) . . ? C223 C222 C221 121.0(15) . . ? C224 C223 C222 123.0(16) . . ? C225 C224 C223 117.1(16) . . ? C224 C225 C226 123.2(16) . . ? C221 C226 C225 116.4(14) . . ? C232 C231 C236 117.6(13) . . ? C232 C231 P2 123.6(11) . . ? C236 C231 P2 118.7(9) . . ? C231 C232 C233 121.1(13) . . ? C234 C233 C232 119.6(13) . . ? C233 C234 C235 120.9(14) . . ? C234 C235 C236 117.6(14) . . ? C231 C236 C235 123.1(13) . . ? N3 C311 C312 121.5(12) . . ? N3 C311 P3 116.1(9) . . ? C312 C311 P3 122.4(10) . . ? C313 C312 C311 121.6(13) . . ? C312 C313 C314 119.6(12) . . ? C313 C314 C315 115.0(13) . . ? N3 C315 C314 124.8(12) . . ? C326 C321 C322 118.9(12) . . ? C326 C321 P3 125.2(11) . . ? C322 C321 P3 116.0(10) . . ? C323 C322 C321 119.8(13) . . ? C322 C323 C324 118.5(15) . . ? C325 C324 C323 120.0(14) . . ? C324 C325 C326 121.5(15) . . ? C325 C326 C321 121.2(15) . . ? C332 C331 C336 116.8(13) . . ? C332 C331 P3 123.9(11) . . ? C336 C331 P3 119.3(9) . . ? C331 C332 C333 122.0(13) . . ? C334 C333 C332 120.3(14) . . ? C333 C334 C335 119.9(16) . . ? C336 C335 C334 121.0(16) . . ? C335 C336 C331 120.0(13) . . ? F1 B1 F4 109.4(16) . . ? F1 B1 F2 110.6(16) . . ? F4 B1 F2 113.1(15) . . ? F1 B1 F3 108.0(15) . . ? F4 B1 F3 109.6(14) . . ? F2 B1 F3 105.9(15) . . ? F6 B2 F6 128.5(16) . 2_556 ? F6 B2 F5 115.8(8) . . ? F6 B2 F5 115.8(8) 2_556 . ? F6 B2 F8 45.6(8) . 2_556 ? F6 B2 F8 112.9(10) 2_556 2_556 ? F5 B2 F8 111.0(8) . 2_556 ? F6 B2 F8 112.9(10) . . ? F6 B2 F8 45.6(8) 2_556 . ? F5 B2 F8 111.0(8) . . ? F8 B2 F8 138.0(16) 2_556 . ? F6 B2 F7 107.5(9) . . ? F6 B2 F7 59.0(8) 2_556 . ? F5 B2 F7 104.2(8) . . ? F8 B2 F7 64.9(8) 2_556 . ? F8 B2 F7 104.4(8) . . ? F6 B2 F7 59.0(8) . 2_556 ? F6 B2 F7 107.5(9) 2_556 2_556 ? F5 B2 F7 104.2(8) . 2_556 ? F8 B2 F7 104.4(8) 2_556 2_556 ? F8 B2 F7 64.9(8) . 2_556 ? F7 B2 F7 151.6(16) . 2_556 ? F8 F6 B2 69.6(8) 2_556 . ? F8 F6 F7 132.7(13) 2_556 2_556 ? B2 F6 F7 63.5(6) . 2_556 ? F6 F7 B2 57.4(6) 2_556 . ? F6 F7 F8 104.5(11) 2_556 2_556 ? B2 F7 F8 56.4(6) . 2_556 ? F6 F8 B2 64.9(8) 2_556 . ? F6 F8 F7 119.6(13) 2_556 2_556 ? B2 F8 F7 58.7(6) . 2_556 ? F12 B3 F12 174(2) 2_656 . ? F12 B3 F9 117.9(9) 2_656 2_656 ? F12 B3 F9 62.9(9) . 2_656 ? F12 B3 F9 62.9(9) 2_656 . ? F12 B3 F9 117.9(9) . . ? F9 B3 F9 168(2) 2_656 . ? F12 B3 F10 112.2(11) 2_656 2_656 ? F12 B3 F10 62.4(12) . 2_656 ? F9 B3 F10 108.5(10) 2_656 2_656 ? F9 B3 F10 80.7(12) . 2_656 ? F12 B3 F10 62.4(12) 2_656 . ? F12 B3 F10 112.2(11) . . ? F9 B3 F10 80.7(12) 2_656 . ? F9 B3 F10 108.5(10) . . ? F10 B3 F10 80.8(17) 2_656 . ? F12 B3 F11 76.8(12) 2_656 . ? F12 B3 F11 108.5(11) . . ? F9 B3 F11 63.5(12) 2_656 . ? F9 B3 F11 106.6(11) . . ? F10 B3 F11 170.7(10) 2_656 . ? F10 B3 F11 101.8(8) . . ? F12 B3 F11 108.5(11) 2_656 2_656 ? F12 B3 F11 76.8(12) . 2_656 ? F9 B3 F11 106.6(11) 2_656 2_656 ? F9 B3 F11 63.5(12) . 2_656 ? F10 B3 F11 101.8(8) 2_656 2_656 ? F10 B3 F11 170.7(10) . 2_656 ? F11 B3 F11 77.0(17) . 2_656 ? B3 F9 F12 57.7(7) . 2_656 ? B3 F9 F11 61.5(10) . 2_656 ? F12 F9 F11 103.4(15) 2_656 2_656 ? B3 F9 F10 51.5(8) . 2_656 ? F12 F9 F10 90.4(12) 2_656 2_656 ? F11 F9 F10 85.3(9) 2_656 2_656 ? B3 F10 F12 55.3(7) . 2_656 ? B3 F10 F9 47.8(6) . 2_656 ? F12 F10 F9 89.7(10) 2_656 2_656 ? B3 F11 F9 55.0(7) . 2_656 ? B3 F11 F12 48.4(6) . 2_656 ? F9 F11 F12 91.1(10) 2_656 2_656 ? B3 F11 F11 51.5(9) . 2_656 ? F9 F11 F11 85.8(12) 2_656 2_656 ? F12 F11 F11 79.3(11) 2_656 2_656 ? B3 F12 F9 59.4(7) . 2_656 ? B3 F12 F10 62.3(10) . 2_656 ? F9 F12 F10 105.9(14) 2_656 2_656 ? B3 F12 F11 54.8(9) . 2_656 ? F9 F12 F11 91.3(12) 2_656 2_656 ? F10 F12 F11 89.6(10) 2_656 2_656 ? Cl1 C1S Cl2 113(2) . . ? C2S C2S Cl4 75.9(16) 2_656 2_656 ? C2S C2S Cl3 63.6(11) 2_656 . ? Cl4 C2S Cl3 136(2) 2_656 . ? C2S C2S Cl4 52.2(12) 2_656 . ? Cl4 C2S Cl4 40.3(11) 2_656 . ? Cl3 C2S Cl4 113.6(18) . . ? C2S Cl3 C2S 53(2) 2_656 . ? Cl4 Cl4 C2S 85.3(15) 2_656 2_656 ? Cl4 Cl4 C2S 54.4(12) 2_656 . ? C2S Cl4 C2S 52(2) 2_656 . ? Cl5 C3S Cl6 120.0(13) . . ? Cl7 C4S Cl8 103.6(15) . . ? C13S C12S C11S 97.3(9) . . ? C12S C13S C14S 97.4(8) . . ? C15S C14S C13S 98.2(9) . . ? C14S C15S C16S 102.4(9) . . ? _diffrn_measured_fraction_theta_max 0.829 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.728 _refine_diff_density_min -1.717 _refine_diff_density_rms 0.227 #=======================================END data_2 _database_code_depnum_ccdc_archive 'CCDC 774579' #TrackingRef 'jjh6.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C114 H108 Au6 B2 Cl2 F8 N6 O P6' _chemical_formula_weight 3190.20 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.3693(2) _cell_length_b 26.7614(6) _cell_length_c 27.7995(5) _cell_angle_alpha 85.8219(16) _cell_angle_beta 79.8495(14) _cell_angle_gamma 87.0514(15) _cell_volume 11216.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block-like _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.889 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6088 _exptl_absorpt_coefficient_mu 8.016 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1714 _exptl_absorpt_correction_T_max 0.3264 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 187271 _diffrn_reflns_av_R_equivalents 0.0916 _diffrn_reflns_av_sigmaI/netI 0.2342 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.78 _diffrn_reflns_theta_max 30.89 _reflns_number_total 61813 _reflns_number_gt 22470 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 61813 _refine_ls_number_parameters 2459 _refine_ls_number_restraints 68 _refine_ls_R_factor_all 0.1655 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1099 _refine_ls_wR_factor_gt 0.0966 _refine_ls_goodness_of_fit_ref 0.791 _refine_ls_restrained_S_all 0.795 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.49022(2) 0.294376(18) 0.206815(15) 0.02597(11) Uani 1 1 d . . . Au2 Au 0.36447(2) 0.323585(17) 0.296277(15) 0.02419(11) Uani 1 1 d . . . Au3 Au 0.29521(2) 0.299397(18) 0.210109(15) 0.02450(11) Uani 1 1 d . . . Au4 Au 0.39928(3) 0.199951(18) 0.207316(15) 0.02520(11) Uani 1 1 d . . . Au5 Au 0.47270(2) 0.224241(18) 0.294014(15) 0.02525(11) Uani 1 1 d . . . Au6 Au 0.26924(2) 0.225492(18) 0.294487(15) 0.02433(11) Uani 1 1 d . . . Au7 Au 0.28287(3) 0.27649(2) 0.701581(17) 0.03324(12) Uani 1 1 d . . . Au8 Au 0.16028(3) 0.307827(17) 0.788158(15) 0.02578(11) Uani 1 1 d . . . Au9 Au 0.07834(2) 0.281319(18) 0.706530(15) 0.02624(11) Uani 1 1 d . . . Au10 Au 0.17545(2) 0.179807(17) 0.705197(15) 0.02494(11) Uani 1 1 d . . . Au11 Au 0.25915(2) 0.208189(18) 0.789471(16) 0.02779(11) Uani 1 1 d . . . Au12 Au 0.06415(2) 0.211987(18) 0.794783(15) 0.02464(11) Uani 1 1 d . . . P1 P 0.61115(17) 0.32261(13) 0.15546(11) 0.0318(8) Uani 1 1 d . . . P2 P 0.34184(17) 0.39699(12) 0.33269(10) 0.0277(7) Uani 1 1 d . . . P3 P 0.20930(17) 0.34598(12) 0.16407(10) 0.0279(7) Uani 1 1 d . . . P4 P 0.40712(18) 0.13633(12) 0.15743(11) 0.0292(7) Uani 1 1 d . . . P5 P 0.57760(17) 0.17936(13) 0.32868(11) 0.0303(7) Uani 1 1 d . . . P6 P 0.14591(16) 0.18696(12) 0.33342(10) 0.0272(7) Uani 1 1 d . . . P7 P 0.41112(18) 0.31268(14) 0.66603(12) 0.0383(9) Uani 1 1 d . . . P8 P 0.15320(19) 0.37478(12) 0.83430(11) 0.0320(8) Uani 1 1 d . . . P9 P -0.03038(17) 0.32015(12) 0.67055(11) 0.0293(7) Uani 1 1 d . . . P10 P 0.17329(17) 0.10605(11) 0.67035(10) 0.0256(7) Uani 1 1 d . . . P11 P 0.35427(17) 0.16637(13) 0.83401(11) 0.0305(8) Uani 1 1 d . . . P12 P -0.05186(17) 0.17925(12) 0.84693(10) 0.0278(7) Uani 1 1 d . . . C1 C 0.3819(5) 0.2622(4) 0.2531(3) 0.021(3) Uani 1 1 d . . . C2 C 0.1714(5) 0.2450(4) 0.7453(3) 0.021(3) Uani 1 1 d . . . C11 C 0.6367(7) 0.2819(5) 0.1042(4) 0.037(3) Uani 1 1 d . . . C12 C 0.7128(8) 0.2530(5) 0.0927(4) 0.048(4) Uani 1 1 d . . . H12A H 0.7587 0.2539 0.1114 0.058 Uiso 1 1 calc R . . C13 C 0.7226(10) 0.2234(5) 0.0547(5) 0.060(4) Uani 1 1 d . . . H13A H 0.7751 0.2033 0.0464 0.072 Uiso 1 1 calc R . . C14 C 0.6565(14) 0.2231(7) 0.0288(6) 0.090(6) Uani 1 1 d DU . . C15 C 0.5807(12) 0.2517(6) 0.0410(5) 0.077(5) Uani 1 1 d . . . H15A H 0.5347 0.2505 0.0224 0.092 Uiso 1 1 calc R . . C16 C 0.6594(13) 0.1873(8) -0.0124(6) 0.159(8) Uani 1 1 d DU . . H16A H 0.7168 0.1690 -0.0177 0.238 Uiso 1 1 calc R . . H16B H 0.6511 0.2068 -0.0427 0.238 Uiso 1 1 calc R . . H16C H 0.6121 0.1635 -0.0032 0.238 Uiso 1 1 calc R . . C21 C 0.6038(6) 0.3860(5) 0.1286(4) 0.031(3) Uani 1 1 d . . . C22 C 0.5707(8) 0.4234(6) 0.1599(5) 0.055(4) Uani 1 1 d . . . H22A H 0.5493 0.4153 0.1936 0.067 Uiso 1 1 calc R . . C23 C 0.5699(10) 0.4724(8) 0.1409(7) 0.086(6) Uani 1 1 d . . . H23A H 0.5514 0.4975 0.1635 0.103 Uiso 1 1 calc R . . C24 C 0.5911(9) 0.4871(6) 0.0967(7) 0.072(5) Uani 1 1 d . . . H24A H 0.5873 0.5215 0.0859 0.086 Uiso 1 1 calc R . . C25 C 0.6210(9) 0.4496(7) 0.0638(6) 0.077(5) Uani 1 1 d . . . H25A H 0.6368 0.4593 0.0299 0.093 Uiso 1 1 calc R . . C26 C 0.6283(8) 0.3977(6) 0.0795(5) 0.059(4) Uani 1 1 d . . . H26A H 0.6491 0.3728 0.0571 0.071 Uiso 1 1 calc R . . C31 C 0.7098(6) 0.3234(5) 0.1837(5) 0.036(3) Uani 1 1 d . . . C32 C 0.7041(7) 0.3065(5) 0.2315(5) 0.049(4) Uani 1 1 d . . . H32A H 0.6498 0.2948 0.2495 0.059 Uiso 1 1 calc R . . C33 C 0.7787(8) 0.3065(5) 0.2540(5) 0.059(4) Uani 1 1 d . . . H33A H 0.7757 0.2947 0.2872 0.071 Uiso 1 1 calc R . . C34 C 0.8600(9) 0.3248(5) 0.2261(5) 0.057(4) Uani 1 1 d . . . H34A H 0.9121 0.3248 0.2401 0.069 Uiso 1 1 calc R . . C35 C 0.8593(7) 0.3413(5) 0.1806(5) 0.047(4) Uani 1 1 d . . . H35A H 0.9112 0.3560 0.1626 0.057 Uiso 1 1 calc R . . C36 C 0.7873(6) 0.3387(5) 0.1575(4) 0.036(3) Uani 1 1 d . . . H36A H 0.7924 0.3476 0.1234 0.043 Uiso 1 1 calc R . . C41 C 0.2464(6) 0.3981(5) 0.3840(4) 0.030(3) Uani 1 1 d . . . C42 C 0.2545(10) 0.4134(9) 0.4239(5) 0.144(11) Uani 1 1 d . . . H42A H 0.3080 0.4274 0.4282 0.173 Uiso 1 1 calc R . . C43 C 0.1802(12) 0.4092(10) 0.4642(7) 0.178(14) Uani 1 1 d . . . H43A H 0.1884 0.4138 0.4966 0.214 Uiso 1 1 calc R . . C44 C 0.1035(8) 0.3992(6) 0.4561(5) 0.054(4) Uani 1 1 d . . . C45 C 0.1017(8) 0.3890(9) 0.4100(6) 0.125(10) Uani 1 1 d . . . H45A H 0.0459 0.3830 0.4019 0.149 Uiso 1 1 calc R . . C46 C 0.0244(7) 0.4006(6) 0.4960(4) 0.073(5) Uani 1 1 d . . . H46A H 0.0427 0.4083 0.5266 0.109 Uiso 1 1 calc R . . H46B H -0.0028 0.3679 0.5004 0.109 Uiso 1 1 calc R . . H46C H -0.0184 0.4265 0.4871 0.109 Uiso 1 1 calc R . . C51 C 0.3160(7) 0.4482(4) 0.2891(4) 0.027(3) Uani 1 1 d . . . C52 C 0.3562(7) 0.4444(5) 0.2407(4) 0.039(3) Uani 1 1 d . . . H52A H 0.3920 0.4154 0.2315 0.047 Uiso 1 1 calc R . . C54 C 0.2937(7) 0.5242(5) 0.2208(5) 0.048(4) Uani 1 1 d . . . H54A H 0.2860 0.5511 0.1974 0.058 Uiso 1 1 calc R . . C53 C 0.3446(7) 0.4824(5) 0.2057(4) 0.040(3) Uani 1 1 d . . . H53A H 0.3708 0.4799 0.1723 0.048 Uiso 1 1 calc R . . C55 C 0.2541(7) 0.5280(5) 0.2684(5) 0.047(4) Uani 1 1 d . . . H55A H 0.2182 0.5569 0.2777 0.056 Uiso 1 1 calc R . . C56 C 0.2661(7) 0.4899(5) 0.3032(4) 0.032(3) Uani 1 1 d . . . H56A H 0.2398 0.4927 0.3366 0.039 Uiso 1 1 calc R . . C61 C 0.4347(7) 0.4187(4) 0.3583(4) 0.030(3) Uani 1 1 d . . . C62 C 0.5035(8) 0.3857(5) 0.3659(5) 0.058(4) Uani 1 1 d . . . H62A H 0.5044 0.3522 0.3567 0.070 Uiso 1 1 calc R . . C63 C 0.5702(9) 0.4015(6) 0.3867(6) 0.080(5) Uani 1 1 d . . . H63A H 0.6157 0.3780 0.3933 0.096 Uiso 1 1 calc R . . C64 C 0.5742(8) 0.4499(6) 0.3986(5) 0.057(4) Uani 1 1 d . . . H64A H 0.6214 0.4602 0.4130 0.069 Uiso 1 1 calc R . . C65 C 0.5080(8) 0.4825(5) 0.3889(4) 0.046(3) Uani 1 1 d . . . H65A H 0.5096 0.5166 0.3961 0.055 Uiso 1 1 calc R . . C66 C 0.4398(7) 0.4676(5) 0.3694(4) 0.040(3) Uani 1 1 d . . . H66A H 0.3944 0.4914 0.3632 0.048 Uiso 1 1 calc R . . C71 C 0.1326(6) 0.3905(4) 0.1990(4) 0.030(3) Uani 1 1 d . . . C72 C 0.1362(7) 0.3972(5) 0.2476(4) 0.034(3) Uani 1 1 d . . . H72A H 0.1799 0.3802 0.2636 0.041 Uiso 1 1 calc R . . C73 C 0.0742(7) 0.4294(5) 0.2714(4) 0.043(3) Uani 1 1 d . . . H73A H 0.0767 0.4359 0.3043 0.051 Uiso 1 1 calc R . . C74 C 0.0096(8) 0.4524(6) 0.2498(4) 0.050(4) Uani 1 1 d . . . C75 C 0.0108(8) 0.4411(6) 0.2029(5) 0.065(5) Uani 1 1 d . . . H75A H -0.0367 0.4550 0.1878 0.078 Uiso 1 1 calc R . . C76 C -0.0568(9) 0.4883(7) 0.2744(5) 0.102(7) Uani 1 1 d . . . H76A H -0.0467 0.4915 0.3078 0.153 Uiso 1 1 calc R . . H76B H -0.1162 0.4762 0.2754 0.153 Uiso 1 1 calc R . . H76C H -0.0515 0.5211 0.2562 0.153 Uiso 1 1 calc R . . C81 C 0.2808(8) 0.3812(5) 0.1163(4) 0.038(3) Uani 1 1 d . . . C82 C 0.2658(9) 0.4296(6) 0.1049(5) 0.061(4) Uani 1 1 d . . . H82A H 0.2154 0.4465 0.1224 0.074 Uiso 1 1 calc R . . C83 C 0.3212(10) 0.4559(6) 0.0687(5) 0.064(4) Uani 1 1 d . . . H83A H 0.3082 0.4902 0.0605 0.077 Uiso 1 1 calc R . . C84 C 0.3925(9) 0.4328(7) 0.0455(6) 0.063(4) Uani 1 1 d . . . H84A H 0.4322 0.4510 0.0212 0.076 Uiso 1 1 calc R . . C85 C 0.4089(8) 0.3860(8) 0.0553(5) 0.069(5) Uani 1 1 d . . . H85A H 0.4604 0.3699 0.0381 0.083 Uiso 1 1 calc R . . C86 C 0.3544(8) 0.3598(6) 0.0892(5) 0.055(4) Uani 1 1 d . . . H86A H 0.3671 0.3249 0.0949 0.066 Uiso 1 1 calc R . . C91 C 0.1367(6) 0.3121(5) 0.1343(4) 0.033(3) Uani 1 1 d . . . C92 C 0.1084(7) 0.3301(6) 0.0925(4) 0.049(4) Uani 1 1 d . . . H92A H 0.1306 0.3606 0.0764 0.059 Uiso 1 1 calc R . . C93 C 0.0478(8) 0.3050(6) 0.0731(6) 0.070(5) Uani 1 1 d . . . H93A H 0.0298 0.3182 0.0436 0.085 Uiso 1 1 calc R . . C94 C 0.0146(9) 0.2631(7) 0.0945(6) 0.069(5) Uani 1 1 d . . . H94A H -0.0284 0.2471 0.0810 0.082 Uiso 1 1 calc R . . C95 C 0.0420(9) 0.2416(5) 0.1373(6) 0.074(5) Uani 1 1 d . . . H95A H 0.0199 0.2107 0.1524 0.089 Uiso 1 1 calc R . . C96 C 0.1035(7) 0.2675(5) 0.1568(5) 0.044(3) Uani 1 1 d . . . H96A H 0.1225 0.2543 0.1860 0.053 Uiso 1 1 calc R . . C101 C 0.5147(7) 0.1067(4) 0.1367(3) 0.025(3) Uani 1 1 d . . . C102 C 0.5928(7) 0.1313(5) 0.1336(4) 0.040(3) Uani 1 1 d . . . H10A H 0.5920 0.1641 0.1448 0.048 Uiso 1 1 calc R . . C103 C 0.6707(7) 0.1080(5) 0.1143(4) 0.047(4) Uani 1 1 d . . . H10B H 0.7242 0.1253 0.1102 0.057 Uiso 1 1 calc R . . C104 C 0.6722(6) 0.0590(5) 0.1005(4) 0.041(3) Uani 1 1 d . . . C105 C 0.5941(8) 0.0369(5) 0.1077(5) 0.058(4) Uani 1 1 d . . . H10C H 0.5945 0.0025 0.1011 0.070 Uiso 1 1 calc R . . C106 C 0.7562(7) 0.0301(6) 0.0819(5) 0.060(4) Uani 1 1 d . . . H10D H 0.7423 -0.0037 0.0750 0.090 Uiso 1 1 calc R . . H10E H 0.7945 0.0278 0.1068 0.090 Uiso 1 1 calc R . . H10F H 0.7868 0.0474 0.0518 0.090 Uiso 1 1 calc R . . C111 C 0.3387(6) 0.0846(4) 0.1844(4) 0.028(3) Uani 1 1 d . . . C112 C 0.2995(6) 0.0551(5) 0.1561(4) 0.040(3) Uani 1 1 d . . . H11A H 0.3049 0.0624 0.1218 0.048 Uiso 1 1 calc R . . C113 C 0.2516(8) 0.0141(5) 0.1794(5) 0.053(4) Uani 1 1 d . . . H11B H 0.2257 -0.0070 0.1602 0.063 Uiso 1 1 calc R . . C114 C 0.2414(8) 0.0042(5) 0.2275(6) 0.061(4) Uani 1 1 d . . . H11C H 0.2081 -0.0235 0.2424 0.073 Uiso 1 1 calc R . . C115 C 0.2797(8) 0.0343(5) 0.2559(5) 0.059(4) Uani 1 1 d . . . H11D H 0.2712 0.0275 0.2904 0.071 Uiso 1 1 calc R . . C116 C 0.3291(7) 0.0734(5) 0.2351(4) 0.039(3) Uani 1 1 d . . . H11E H 0.3570 0.0929 0.2547 0.047 Uiso 1 1 calc R . . C121 C 0.3701(7) 0.1571(4) 0.1004(4) 0.032(3) Uani 1 1 d . . . C122 C 0.2871(8) 0.1807(6) 0.1012(5) 0.055(4) Uani 1 1 d . . . H12B H 0.2507 0.1841 0.1322 0.067 Uiso 1 1 calc R . . C123 C 0.2552(10) 0.1987(6) 0.0620(5) 0.075(5) Uani 1 1 d . . . H12C H 0.1964 0.2123 0.0645 0.090 Uiso 1 1 calc R . . C124 C 0.3116(9) 0.1970(5) 0.0161(5) 0.055(4) Uani 1 1 d . . . H12D H 0.2939 0.2123 -0.0127 0.066 Uiso 1 1 calc R . . C125 C 0.3897(8) 0.1736(6) 0.0145(4) 0.052(4) Uani 1 1 d . . . H12E H 0.4274 0.1706 -0.0162 0.062 Uiso 1 1 calc R . . C126 C 0.4173(7) 0.1535(5) 0.0563(5) 0.048(4) Uani 1 1 d . . . H12F H 0.4733 0.1362 0.0533 0.058 Uiso 1 1 calc R . . C131 C 0.6061(6) 0.2013(5) 0.3849(4) 0.033(3) Uani 1 1 d . . . C132 C 0.6111(7) 0.1703(5) 0.4248(4) 0.040(3) Uani 1 1 d . . . H13B H 0.5997 0.1357 0.4254 0.048 Uiso 1 1 calc R . . C133 C 0.6342(7) 0.1916(6) 0.4665(5) 0.059(4) Uani 1 1 d . . . H13C H 0.6391 0.1716 0.4957 0.071 Uiso 1 1 calc R . . C134 C 0.6492(7) 0.2427(6) 0.4626(5) 0.050(4) Uani 1 1 d D . . C135 C 0.6451(8) 0.2689(6) 0.4180(6) 0.062(4) Uani 1 1 d . . . H13D H 0.6609 0.3030 0.4149 0.074 Uiso 1 1 calc R . . C136 C 0.6681(10) 0.2687(6) 0.5060(5) 0.090(6) Uani 1 1 d D . . H13E H 0.6777 0.3043 0.4965 0.135 Uiso 1 1 calc R . . H13F H 0.7211 0.2531 0.5167 0.135 Uiso 1 1 calc R . . H13G H 0.6176 0.2657 0.5329 0.135 Uiso 1 1 calc R . . C141 C 0.5492(6) 0.1150(4) 0.3425(4) 0.027(3) Uani 1 1 d . . . C142 C 0.4611(7) 0.1017(5) 0.3532(4) 0.038(3) Uani 1 1 d . . . H14A H 0.4158 0.1273 0.3541 0.046 Uiso 1 1 calc R . . C143 C 0.4385(8) 0.0540(5) 0.3622(4) 0.048(4) Uani 1 1 d . . . H14B H 0.3778 0.0461 0.3682 0.058 Uiso 1 1 calc R . . C144 C 0.5017(7) 0.0168(5) 0.3628(4) 0.043(3) Uani 1 1 d . . . H14C H 0.4848 -0.0170 0.3702 0.051 Uiso 1 1 calc R . . C145 C 0.5893(8) 0.0272(5) 0.3529(4) 0.050(4) Uani 1 1 d . . . H14D H 0.6339 0.0014 0.3536 0.060 Uiso 1 1 calc R . . C146 C 0.6107(7) 0.0758(5) 0.3420(5) 0.046(3) Uani 1 1 d . . . H14E H 0.6715 0.0832 0.3336 0.056 Uiso 1 1 calc R . . C151 C 0.6840(7) 0.1773(5) 0.2883(4) 0.033(3) Uani 1 1 d . . . C152 C 0.6844(7) 0.1749(5) 0.2394(5) 0.047(4) Uani 1 1 d . . . H15B H 0.6297 0.1750 0.2279 0.056 Uiso 1 1 calc R . . C153 C 0.7634(8) 0.1723(5) 0.2058(5) 0.056(4) Uani 1 1 d . . . H15C H 0.7632 0.1709 0.1717 0.067 Uiso 1 1 calc R . . C154 C 0.8435(7) 0.1717(5) 0.2240(5) 0.052(4) Uani 1 1 d . . . H15D H 0.8984 0.1688 0.2024 0.063 Uiso 1 1 calc R . . C155 C 0.8420(8) 0.1752(5) 0.2717(5) 0.047(4) Uani 1 1 d . . . H15E H 0.8964 0.1765 0.2833 0.056 Uiso 1 1 calc R . . C156 C 0.7629(6) 0.1772(5) 0.3053(4) 0.039(3) Uani 1 1 d . . . H15F H 0.7636 0.1784 0.3393 0.047 Uiso 1 1 calc R . . C161 C 0.1103(6) 0.1405(5) 0.2969(4) 0.031(3) Uani 1 1 d . . . C162 C 0.0677(7) 0.0980(5) 0.3159(4) 0.041(3) Uani 1 1 d . . . H16D H 0.0573 0.0893 0.3501 0.050 Uiso 1 1 calc R . . C163 C 0.0410(7) 0.0690(6) 0.2840(7) 0.074(5) Uani 1 1 d . . . H16E H 0.0123 0.0389 0.2962 0.088 Uiso 1 1 calc R . . C164 C 0.0545(7) 0.0822(6) 0.2322(5) 0.048(4) Uani 1 1 d D . . C165 C 0.0975(8) 0.1233(6) 0.2192(5) 0.057(4) Uani 1 1 d . . . H16F H 0.1099 0.1323 0.1850 0.068 Uiso 1 1 calc R . . C166 C 0.0254(8) 0.0466(6) 0.1992(5) 0.076(5) Uani 1 1 d D . . H16G H 0.0399 0.0599 0.1651 0.115 Uiso 1 1 calc R . . H16H H -0.0386 0.0427 0.2080 0.115 Uiso 1 1 calc R . . H16I H 0.0560 0.0138 0.2029 0.115 Uiso 1 1 calc R . . C171 C 0.0485(6) 0.2271(5) 0.3474(4) 0.033(3) Uani 1 1 d . . . C172 C 0.0498(7) 0.2776(6) 0.3317(6) 0.068(5) Uani 1 1 d . . . H17A H 0.1031 0.2914 0.3145 0.082 Uiso 1 1 calc R . . C173 C -0.0254(10) 0.3075(6) 0.3409(6) 0.093(6) Uani 1 1 d . . . H17B H -0.0250 0.3417 0.3291 0.111 Uiso 1 1 calc R . . C174 C -0.1035(8) 0.2874(7) 0.3682(6) 0.079(6) Uani 1 1 d . . . H17C H -0.1548 0.3085 0.3764 0.095 Uiso 1 1 calc R . . C175 C -0.1055(7) 0.2384(6) 0.3824(5) 0.046(4) Uani 1 1 d . . . H17D H -0.1578 0.2248 0.4010 0.055 Uiso 1 1 calc R . . C176 C -0.0309(7) 0.2081(5) 0.3698(4) 0.039(3) Uani 1 1 d . . . H17E H -0.0345 0.1729 0.3767 0.047 Uiso 1 1 calc R . . C181 C 0.1558(6) 0.1557(5) 0.3922(4) 0.037(3) Uani 1 1 d . . . C182 C 0.1232(9) 0.1769(7) 0.4356(5) 0.081(6) Uani 1 1 d . . . H18A H 0.0914 0.2082 0.4347 0.097 Uiso 1 1 calc R . . C183 C 0.1347(10) 0.1546(9) 0.4804(6) 0.108(8) Uani 1 1 d . . . H18B H 0.1109 0.1699 0.5099 0.130 Uiso 1 1 calc R . . C184 C 0.1782(9) 0.1128(10) 0.4811(5) 0.104(9) Uani 1 1 d . . . H18D H 0.1889 0.0987 0.5120 0.125 Uiso 1 1 calc R . . C185 C 0.2113(8) 0.0860(7) 0.4403(7) 0.085(6) Uani 1 1 d . . . H18E H 0.2392 0.0536 0.4428 0.102 Uiso 1 1 calc R . . C186 C 0.2006(8) 0.1103(6) 0.3951(5) 0.059(4) Uani 1 1 d . . . H18F H 0.2251 0.0949 0.3658 0.071 Uiso 1 1 calc R . . C191 C 0.4081(7) 0.3550(5) 0.6136(4) 0.038(3) Uani 1 1 d . . . C192 C 0.4642(10) 0.3522(6) 0.5707(5) 0.072(5) Uani 1 1 d . . . H19A H 0.5093 0.3264 0.5666 0.087 Uiso 1 1 calc R . . C193 C 0.4550(12) 0.3891(8) 0.5308(6) 0.100(6) Uani 1 1 d . . . H19B H 0.4908 0.3870 0.4995 0.120 Uiso 1 1 calc R . . C194 C 0.3940(12) 0.4265(6) 0.5400(7) 0.072(5) Uani 1 1 d D . . C195 C 0.3409(9) 0.4260(7) 0.5838(8) 0.083(6) Uani 1 1 d . . . H19C H 0.2949 0.4513 0.5884 0.100 Uiso 1 1 calc R . . C196 C 0.3787(13) 0.4658(8) 0.5032(6) 0.158(10) Uani 1 1 d D . . H19D H 0.4211 0.4613 0.4730 0.237 Uiso 1 1 calc R . . H19E H 0.3861 0.4986 0.5153 0.237 Uiso 1 1 calc R . . H19F H 0.3184 0.4642 0.4966 0.237 Uiso 1 1 calc R . . C201 C 0.5001(7) 0.2661(5) 0.6477(4) 0.033(3) Uani 1 1 d . . . C202 C 0.5834(9) 0.2736(6) 0.6528(5) 0.061(4) Uani 1 1 d . . . H20A H 0.5972 0.3037 0.6654 0.074 Uiso 1 1 calc R . . C203 C 0.6499(11) 0.2372(9) 0.6395(7) 0.091(6) Uani 1 1 d . . . H20B H 0.7087 0.2432 0.6431 0.110 Uiso 1 1 calc R . . C204 C 0.6335(10) 0.1952(7) 0.6223(6) 0.075(5) Uani 1 1 d . . . H20C H 0.6794 0.1704 0.6149 0.090 Uiso 1 1 calc R . . C205 C 0.5476(10) 0.1873(6) 0.6148(5) 0.068(4) Uani 1 1 d . . . H20D H 0.5351 0.1585 0.5995 0.081 Uiso 1 1 calc R . . C206 C 0.4827(8) 0.2218(6) 0.6300(5) 0.056(4) Uani 1 1 d . . . H20E H 0.4232 0.2151 0.6282 0.067 Uiso 1 1 calc R . . C211 C 0.4508(7) 0.3491(5) 0.7096(4) 0.042(3) Uani 1 1 d . . . C212 C 0.4339(7) 0.3317(5) 0.7601(5) 0.047(3) Uani 1 1 d . . . H21A H 0.4046 0.3013 0.7700 0.056 Uiso 1 1 calc R . . C213 C 0.4607(8) 0.3598(6) 0.7942(5) 0.051(4) Uani 1 1 d . . . H21B H 0.4484 0.3491 0.8279 0.062 Uiso 1 1 calc R . . C214 C 0.5045(8) 0.4024(6) 0.7797(5) 0.057(4) Uani 1 1 d . . . H21C H 0.5242 0.4205 0.8037 0.069 Uiso 1 1 calc R . . C215 C 0.5213(7) 0.4202(5) 0.7322(5) 0.049(4) Uani 1 1 d . . . H21D H 0.5513 0.4506 0.7235 0.059 Uiso 1 1 calc R . . C216 C 0.4937(7) 0.3932(5) 0.6949(4) 0.036(3) Uani 1 1 d . . . H21E H 0.5045 0.4052 0.6614 0.044 Uiso 1 1 calc R . . C221 C 0.2108(6) 0.4294(4) 0.8039(4) 0.029(3) Uani 1 1 d . . . C222 C 0.2583(7) 0.4257(5) 0.7566(5) 0.043(3) Uani 1 1 d . . . H22C H 0.2655 0.3950 0.7410 0.052 Uiso 1 1 calc R . . C223 C 0.2941(8) 0.4689(6) 0.7339(5) 0.050(4) Uani 1 1 d . . . H22D H 0.3245 0.4686 0.7011 0.060 Uiso 1 1 calc R . . C224 C 0.2872(8) 0.5130(5) 0.7575(5) 0.045(3) Uani 1 1 d . . . C225 C 0.2394(8) 0.5104(5) 0.8038(5) 0.049(4) Uani 1 1 d . . . H22E H 0.2324 0.5403 0.8209 0.059 Uiso 1 1 calc R . . C226 C 0.3259(9) 0.5604(5) 0.7322(5) 0.074(5) Uani 1 1 d . . . H22F H 0.3137 0.5876 0.7545 0.111 Uiso 1 1 calc R . . H22G H 0.2993 0.5694 0.7030 0.111 Uiso 1 1 calc R . . H22H H 0.3900 0.5552 0.7225 0.111 Uiso 1 1 calc R . . C231 C 0.1945(9) 0.3581(5) 0.8905(4) 0.048(4) Uani 1 1 d . . . C232 C 0.2542(11) 0.3841(7) 0.9075(6) 0.090(6) Uani 1 1 d . . . H23B H 0.2760 0.4137 0.8894 0.108 Uiso 1 1 calc R . . C233 C 0.2850(15) 0.3691(9) 0.9508(7) 0.132(9) Uani 1 1 d . . . H23D H 0.3278 0.3873 0.9622 0.159 Uiso 1 1 calc R . . C234 C 0.2507(14) 0.3270(9) 0.9758(6) 0.095(7) Uani 1 1 d . . . H23E H 0.2689 0.3167 1.0061 0.113 Uiso 1 1 calc R . . C235 C 0.1940(11) 0.2999(7) 0.9603(5) 0.074(5) Uani 1 1 d . . . H23F H 0.1731 0.2700 0.9782 0.088 Uiso 1 1 calc R . . C236 C 0.1651(8) 0.3160(6) 0.9169(5) 0.061(4) Uani 1 1 d . . . H23G H 0.1235 0.2969 0.9054 0.073 Uiso 1 1 calc R . . C241 C 0.0419(7) 0.4004(5) 0.8521(4) 0.038(3) Uani 1 1 d . . . C242 C -0.0075(8) 0.4157(6) 0.8171(5) 0.066(5) Uani 1 1 d . . . H24B H 0.0174 0.4102 0.7841 0.079 Uiso 1 1 calc R . . C243 C -0.0875(9) 0.4375(7) 0.8257(7) 0.094(7) Uani 1 1 d . . . H24C H -0.1156 0.4497 0.7991 0.113 Uiso 1 1 calc R . . C244 C -0.1292(13) 0.4424(7) 0.8723(9) 0.092(7) Uani 1 1 d . . . H24D H -0.1880 0.4562 0.8790 0.111 Uiso 1 1 calc R . . C245 C -0.0888(14) 0.4286(9) 0.9058(8) 0.137(10) Uani 1 1 d . . . H24E H -0.1176 0.4328 0.9385 0.164 Uiso 1 1 calc R . . C246 C -0.0005(12) 0.4064(7) 0.8982(6) 0.111(7) Uani 1 1 d . . . H24F H 0.0276 0.3961 0.9253 0.133 Uiso 1 1 calc R . . C251 C -0.0578(6) 0.2832(5) 0.6223(4) 0.030(3) Uani 1 1 d . . . C252 C -0.0518(9) 0.2321(5) 0.6301(5) 0.061(4) Uani 1 1 d . . . H25B H -0.0357 0.2169 0.6594 0.073 Uiso 1 1 calc R . . C253 C -0.0700(9) 0.2034(6) 0.5942(6) 0.075(5) Uani 1 1 d . . . H25C H -0.0656 0.1679 0.5988 0.090 Uiso 1 1 calc R . . C254 C -0.0942(8) 0.2249(5) 0.5518(4) 0.046(3) Uani 1 1 d . . . C255 C -0.1011(8) 0.2765(6) 0.5501(5) 0.058(4) Uani 1 1 d . . . H25D H -0.1206 0.2927 0.5222 0.069 Uiso 1 1 calc R . . C256 C -0.1151(8) 0.1947(6) 0.5105(4) 0.065(4) Uani 1 1 d . . . H25E H -0.1064 0.1588 0.5189 0.098 Uiso 1 1 calc R . . H25F H -0.0757 0.2041 0.4799 0.098 Uiso 1 1 calc R . . H25G H -0.1767 0.2018 0.5065 0.098 Uiso 1 1 calc R . . C261 C -0.0079(6) 0.3824(4) 0.6439(4) 0.025(3) Uani 1 1 d . . . C262 C 0.0785(7) 0.3973(5) 0.6345(5) 0.053(4) Uani 1 1 d . . . H26B H 0.1253 0.3753 0.6422 0.064 Uiso 1 1 calc R . . C263 C 0.0951(10) 0.4450(6) 0.6136(6) 0.073(5) Uani 1 1 d . . . H26C H 0.1544 0.4555 0.6076 0.088 Uiso 1 1 calc R . . C264 C 0.0291(9) 0.4785(5) 0.6010(5) 0.059(4) Uani 1 1 d . . . H26D H 0.0434 0.5108 0.5859 0.071 Uiso 1 1 calc R . . C265 C -0.0534(8) 0.4647(5) 0.6104(5) 0.051(4) Uani 1 1 d . . . H26E H -0.0995 0.4873 0.6028 0.062 Uiso 1 1 calc R . . C266 C -0.0734(7) 0.4157(5) 0.6319(4) 0.035(3) Uani 1 1 d . . . H26F H -0.1331 0.4058 0.6381 0.042 Uiso 1 1 calc R . . C271 C -0.1309(6) 0.3248(4) 0.7134(4) 0.031(3) Uani 1 1 d . . . C272 C -0.2134(7) 0.3249(5) 0.7011(4) 0.037(3) Uani 1 1 d . . . H27A H -0.2188 0.3220 0.6679 0.045 Uiso 1 1 calc R . . C273 C -0.2900(7) 0.3294(5) 0.7367(5) 0.049(4) Uani 1 1 d . . . H27B H -0.3468 0.3285 0.7278 0.059 Uiso 1 1 calc R . . C274 C -0.2820(8) 0.3351(5) 0.7849(5) 0.055(4) Uani 1 1 d . . . H27C H -0.3336 0.3369 0.8093 0.066 Uiso 1 1 calc R . . C275 C -0.2026(8) 0.3380(5) 0.7973(5) 0.051(4) Uani 1 1 d . . . H27D H -0.1977 0.3442 0.8299 0.061 Uiso 1 1 calc R . . C276 C -0.1265(7) 0.3321(5) 0.7619(4) 0.038(3) Uani 1 1 d . . . H27E H -0.0701 0.3330 0.7713 0.046 Uiso 1 1 calc R . . C281 C 0.2550(6) 0.0983(4) 0.6135(4) 0.028(3) Uani 1 1 d . . . C282 C 0.3033(8) 0.1377(5) 0.5931(4) 0.053(4) Uani 1 1 d . . . H28A H 0.2947 0.1697 0.6064 0.064 Uiso 1 1 calc R . . C283 C 0.3677(8) 0.1287(7) 0.5509(4) 0.070(5) Uani 1 1 d . . . H28B H 0.4024 0.1554 0.5347 0.084 Uiso 1 1 calc R . . C284 C 0.3795(8) 0.0835(6) 0.5340(4) 0.053(4) Uani 1 1 d . . . C285 C 0.3262(7) 0.0472(5) 0.5568(4) 0.037(3) Uani 1 1 d . . . H28C H 0.3340 0.0148 0.5443 0.044 Uiso 1 1 calc R . . C286 C 0.4502(7) 0.0732(6) 0.4894(5) 0.074(5) Uani 1 1 d . . . H28D H 0.4509 0.0377 0.4828 0.112 Uiso 1 1 calc R . . H28E H 0.5082 0.0814 0.4960 0.112 Uiso 1 1 calc R . . H28F H 0.4368 0.0939 0.4609 0.112 Uiso 1 1 calc R . . C291 C 0.0647(6) 0.0925(4) 0.6574(4) 0.027(3) Uani 1 1 d . . . C292 C 0.0497(8) 0.0699(5) 0.6162(4) 0.049(4) Uani 1 1 d . . . H29A H 0.0984 0.0610 0.5919 0.058 Uiso 1 1 calc R . . C293 C -0.0332(7) 0.0604(5) 0.6106(5) 0.043(3) Uani 1 1 d . . . H29B H -0.0422 0.0469 0.5813 0.052 Uiso 1 1 calc R . . C294 C -0.1023(8) 0.0695(5) 0.6452(5) 0.054(4) Uani 1 1 d . . . H29C H -0.1595 0.0606 0.6412 0.064 Uiso 1 1 calc R . . C295 C -0.0913(8) 0.0922(5) 0.6879(5) 0.045(3) Uani 1 1 d . . . H29D H -0.1404 0.0996 0.7126 0.054 Uiso 1 1 calc R . . C296 C -0.0080(7) 0.1030(5) 0.6922(4) 0.037(3) Uani 1 1 d . . . H29E H 0.0006 0.1186 0.7206 0.045 Uiso 1 1 calc R . . C301 C 0.1986(6) 0.0526(4) 0.7107(4) 0.025(2) Uani 1 1 d . . . C302 C 0.2450(7) 0.0602(5) 0.7487(4) 0.042(3) Uani 1 1 d . . . H30A H 0.2616 0.0930 0.7534 0.051 Uiso 1 1 calc R . . C303 C 0.2665(8) 0.0207(6) 0.7788(5) 0.058(4) Uani 1 1 d . . . H30B H 0.2967 0.0263 0.8049 0.070 Uiso 1 1 calc R . . C304 C 0.2449(8) -0.0266(5) 0.7718(4) 0.045(3) Uani 1 1 d . . . H30C H 0.2617 -0.0542 0.7922 0.054 Uiso 1 1 calc R . . C305 C 0.2001(7) -0.0339(5) 0.7364(5) 0.045(3) Uani 1 1 d . . . H30D H 0.1826 -0.0667 0.7325 0.054 Uiso 1 1 calc R . . C306 C 0.1786(7) 0.0050(4) 0.7053(4) 0.034(3) Uani 1 1 d . . . H30E H 0.1490 -0.0016 0.6793 0.041 Uiso 1 1 calc R . . C311 C 0.2959(7) 0.1344(5) 0.8902(4) 0.036(3) Uani 1 1 d . . . C312 C 0.2059(7) 0.1433(5) 0.9053(4) 0.048(4) Uani 1 1 d . . . H31A H 0.1727 0.1630 0.8845 0.057 Uiso 1 1 calc R . . C313 C 0.1650(8) 0.1244(6) 0.9492(5) 0.057(4) Uani 1 1 d . . . H31B H 0.1039 0.1318 0.9601 0.068 Uiso 1 1 calc R . . C314 C 0.2131(8) 0.0941(6) 0.9783(5) 0.051(4) Uani 1 1 d . . . C315 C 0.2993(9) 0.0896(5) 0.9605(4) 0.053(4) Uani 1 1 d . . . H31C H 0.3340 0.0703 0.9807 0.063 Uiso 1 1 calc R . . C316 C 0.1751(9) 0.0716(7) 1.0271(5) 0.093(6) Uani 1 1 d . . . H31D H 0.2209 0.0513 1.0407 0.139 Uiso 1 1 calc R . . H31E H 0.1266 0.0503 1.0240 0.139 Uiso 1 1 calc R . . H31F H 0.1525 0.0983 1.0488 0.139 Uiso 1 1 calc R . . C321 C 0.4304(7) 0.2045(4) 0.8570(4) 0.031(3) Uani 1 1 d . . . C322 C 0.5175(8) 0.1972(6) 0.8486(8) 0.120(9) Uani 1 1 d . . . H32B H 0.5415 0.1698 0.8298 0.144 Uiso 1 1 calc R . . C323 C 0.5727(10) 0.2249(8) 0.8644(8) 0.132(10) Uani 1 1 d . . . H32C H 0.6346 0.2191 0.8549 0.158 Uiso 1 1 calc R . . C324 C 0.5419(10) 0.2616(6) 0.8940(6) 0.072(5) Uani 1 1 d . . . H32D H 0.5814 0.2798 0.9082 0.086 Uiso 1 1 calc R . . C325 C 0.4560(9) 0.2722(6) 0.9033(5) 0.058(4) Uani 1 1 d . . . H32E H 0.4334 0.2999 0.9218 0.069 Uiso 1 1 calc R . . C326 C 0.3985(8) 0.2420(5) 0.8857(5) 0.051(4) Uani 1 1 d . . . H32F H 0.3364 0.2480 0.8940 0.062 Uiso 1 1 calc R . . C331 C 0.4254(6) 0.1220(5) 0.7991(4) 0.031(3) Uani 1 1 d . . . C332 C 0.4398(7) 0.1307(5) 0.7481(4) 0.046(4) Uani 1 1 d . . . H33B H 0.4117 0.1587 0.7333 0.055 Uiso 1 1 calc R . . C333 C 0.4948(9) 0.0985(6) 0.7198(5) 0.064(4) Uani 1 1 d . . . H33C H 0.5065 0.1046 0.6852 0.077 Uiso 1 1 calc R . . C334 C 0.5332(8) 0.0570(6) 0.7414(5) 0.056(4) Uani 1 1 d . . . H33D H 0.5703 0.0346 0.7212 0.067 Uiso 1 1 calc R . . C335 C 0.5196(8) 0.0473(5) 0.7904(5) 0.053(4) Uani 1 1 d . . . H33E H 0.5474 0.0189 0.8049 0.064 Uiso 1 1 calc R . . C336 C 0.4641(7) 0.0798(5) 0.8187(5) 0.045(3) Uani 1 1 d . . . H33F H 0.4521 0.0727 0.8531 0.055 Uiso 1 1 calc R . . C341 C -0.0936(7) 0.2220(5) 0.8924(4) 0.036(3) Uani 1 1 d . . . C342 C -0.1723(8) 0.2492(5) 0.8979(5) 0.045(3) Uani 1 1 d . . . H34B H -0.2134 0.2435 0.8773 0.055 Uiso 1 1 calc R . . C343 C -0.1935(8) 0.2834(5) 0.9310(5) 0.052(4) Uani 1 1 d . . . H34C H -0.2485 0.3018 0.9334 0.062 Uiso 1 1 calc R . . C344 C -0.1378(9) 0.2914(6) 0.9601(5) 0.058(4) Uani 1 1 d . . . C345 C -0.0603(11) 0.2639(7) 0.9568(5) 0.089(6) Uani 1 1 d . . . H34D H -0.0211 0.2691 0.9787 0.107 Uiso 1 1 calc R . . C346 C -0.1576(11) 0.3296(7) 0.9979(5) 0.110(7) Uani 1 1 d . . . H34E H -0.2153 0.3463 0.9962 0.165 Uiso 1 1 calc R . . H34F H -0.1117 0.3546 0.9917 0.165 Uiso 1 1 calc R . . H34G H -0.1586 0.3129 1.0306 0.165 Uiso 1 1 calc R . . C351 C -0.0281(6) 0.1208(4) 0.8774(4) 0.027(3) Uani 1 1 d . . . C352 C 0.0306(7) 0.0858(5) 0.8529(4) 0.032(3) Uani 1 1 d . . . H35B H 0.0595 0.0945 0.8205 0.038 Uiso 1 1 calc R . . C353 C 0.0480(8) 0.0394(5) 0.8736(5) 0.049(4) Uani 1 1 d . . . H35C H 0.0882 0.0165 0.8556 0.059 Uiso 1 1 calc R . . C354 C 0.0072(8) 0.0256(6) 0.9209(5) 0.054(4) Uani 1 1 d . . . H35D H 0.0162 -0.0072 0.9351 0.065 Uiso 1 1 calc R . . C355 C -0.0462(8) 0.0604(5) 0.9463(5) 0.057(4) Uani 1 1 d . . . H35E H -0.0709 0.0521 0.9795 0.068 Uiso 1 1 calc R . . C356 C -0.0658(7) 0.1070(5) 0.9259(4) 0.040(3) Uani 1 1 d . . . H35F H -0.1049 0.1298 0.9446 0.048 Uiso 1 1 calc R . . C361 C -0.1466(6) 0.1686(5) 0.8162(4) 0.034(3) Uani 1 1 d . . . C362 C -0.2037(6) 0.1321(5) 0.8339(4) 0.043(3) Uani 1 1 d . . . H36B H -0.1968 0.1120 0.8627 0.051 Uiso 1 1 calc R . . C363 C -0.2740(7) 0.1244(5) 0.8085(5) 0.046(3) Uani 1 1 d . . . H36C H -0.3124 0.0976 0.8190 0.055 Uiso 1 1 calc R . . C364 C -0.2860(7) 0.1545(5) 0.7704(5) 0.043(3) Uani 1 1 d . . . H36D H -0.3362 0.1509 0.7555 0.051 Uiso 1 1 calc R . . C365 C -0.2265(8) 0.1916(6) 0.7515(5) 0.056(4) Uani 1 1 d . . . H36E H -0.2343 0.2123 0.7232 0.067 Uiso 1 1 calc R . . C366 C -0.1572(7) 0.1974(5) 0.7745(4) 0.042(3) Uani 1 1 d . . . H36F H -0.1152 0.2219 0.7615 0.051 Uiso 1 1 calc R . . N1 N 0.5697(7) 0.2807(5) 0.0779(4) 0.065(4) Uani 1 1 d . . . N2 N 0.1709(7) 0.3867(7) 0.3753(4) 0.109(7) Uani 1 1 d . . . N3 N 0.0708(6) 0.4130(4) 0.1759(3) 0.045(3) Uani 1 1 d . . . N4 N 0.5155(6) 0.0597(4) 0.1233(4) 0.058(3) Uani 1 1 d . . . N5 N 0.6214(7) 0.2509(5) 0.3802(4) 0.056(3) Uani 1 1 d . . . N6 N 0.1255(6) 0.1536(4) 0.2477(4) 0.044(3) Uani 1 1 d . . . N7 N 0.3474(7) 0.3926(5) 0.6221(5) 0.073(4) Uani 1 1 d . . . N8 N 0.2021(6) 0.4700(4) 0.8269(4) 0.043(3) Uani 1 1 d . . . N9 N -0.0831(6) 0.3067(4) 0.5838(4) 0.049(3) Uani 1 1 d . . . N10 N 0.2634(6) 0.0538(4) 0.5957(3) 0.040(3) Uani 1 1 d . . . N11 N 0.3432(5) 0.1087(4) 0.9179(4) 0.041(3) Uani 1 1 d . . . N12 N -0.0377(6) 0.2293(5) 0.9235(4) 0.064(4) Uani 1 1 d . . . C1S C 0.1461(11) -0.0548(8) 0.5483(6) 0.103(6) Uiso 1 1 d . . . Cl1 Cl 0.0361(3) -0.0618(2) 0.54368(17) 0.1030(15) Uiso 1 1 d . . . Cl2 Cl 0.1665(3) -0.0878(2) 0.60361(17) 0.1025(15) Uiso 1 1 d . . . C2S C 0.2262(11) 0.5985(5) 0.4578(6) 0.112(6) Uiso 1 1 d D . . Cl3 Cl 0.2182(8) 0.5268(4) 0.4573(4) 0.125(4) Uiso 0.50 1 d PD . . Cl4 Cl 0.3098(6) 0.5993(5) 0.4024(3) 0.108(3) Uiso 0.50 1 d PD . . Cl3' Cl 0.2649(10) 0.5415(6) 0.4307(6) 0.189(6) Uiso 0.50 1 d PD . . Cl4' Cl 0.3051(6) 0.6382(4) 0.4143(4) 0.108(3) Uiso 0.50 1 d PD . . B1 B -0.3133(14) 0.0629(10) 0.5642(9) 0.095(7) Uiso 1 1 d . . . F1 F -0.3062(6) 0.0445(5) 0.6104(4) 0.128(4) Uiso 1 1 d . . . F2 F -0.2536(6) 0.0978(5) 0.5497(4) 0.122(4) Uiso 1 1 d . . . F3 F -0.3993(7) 0.0859(5) 0.5694(4) 0.127(4) Uiso 1 1 d . . . F4 F -0.3148(6) 0.0262(4) 0.5340(3) 0.104(3) Uiso 1 1 d . . . B2 B -0.1928(15) 0.4099(10) 0.4137(8) 0.092(7) Uiso 1 1 d . . . F5 F -0.2032(7) 0.4035(6) 0.3653(5) 0.161(5) Uiso 1 1 d . . . F6 F -0.1082(7) 0.4035(5) 0.4118(4) 0.137(4) Uiso 1 1 d . . . F7 F -0.2515(7) 0.3794(5) 0.4358(4) 0.126(4) Uiso 1 1 d . . . F8 F -0.2209(7) 0.4575(5) 0.4229(4) 0.136(4) Uiso 1 1 d . . . B3 B 0.3969(13) 0.6071(8) 0.0759(7) 0.52(7) Uiso 1 1 d D . . F9 F 0.4703(9) 0.6051(7) 0.0921(6) 0.279(9) Uiso 1 1 d D . . F10 F 0.3896(12) 0.5676(6) 0.0590(7) 0.312(11) Uiso 1 1 d D . . F11 F 0.3380(8) 0.6195(6) 0.1090(5) 0.178(5) Uiso 1 1 d D . . F12 F 0.4033(9) 0.6427(6) 0.0427(5) 0.215(7) Uiso 1 1 d D . . B4 B -0.0517(13) 0.1374(7) 1.0767(7) 0.54(7) Uiso 1 1 d D . . F13 F -0.0178(10) 0.1610(6) 1.0350(5) 0.271(9) Uiso 1 1 d D . . F14 F -0.0639(8) 0.0953(5) 1.0672(5) 0.203(6) Uiso 1 1 d D . . F15 F 0.0130(8) 0.1348(6) 1.1032(5) 0.226(7) Uiso 1 1 d D . . F16 F -0.1145(5) 0.1640(4) 1.0988(3) 0.094(3) Uiso 1 1 d D . . O1S O 0.3549(18) 0.2714(16) 0.4862(11) 0.46(2) Uiso 1 1 d D . . C11S C 0.3511(9) 0.2040(7) 0.4325(6) 0.080(5) Uiso 1 1 d D . . C12S C 0.3777(18) 0.2565(8) 0.4377(10) 0.211(12) Uiso 1 1 d D . . C13S C 0.2089(12) 0.2802(9) 0.5678(7) 0.127(7) Uiso 1 1 d D . . C14S C 0.2718(17) 0.2700(13) 0.5195(9) 0.221(13) Uiso 1 1 d D . . O2S O 0.9054(6) 0.4330(4) 0.0728(4) 0.010(3) Uiso 0.50 1 d PD . . C21S C 1.0628(10) 0.4394(7) 0.0197(6) 0.013(4) Uiso 0.50 1 d PD . . C22S C 0.9876(12) 0.4509(13) 0.0614(10) 0.119(14) Uiso 0.50 1 d PD . . C23S C 0.8406(10) 0.5117(6) 0.0179(6) 0.012(4) Uiso 0.50 1 d PD . . C24S C 0.8506(13) 0.4705(7) 0.0575(8) 0.053(7) Uiso 0.50 1 d PD . . O3S O 0.4050(7) -0.0393(5) 0.0756(4) 0.033(4) Uiso 0.50 1 d PD . . C31S C 0.3417(12) -0.0992(7) 0.0366(7) 0.034(5) Uiso 0.50 1 d PD . . C32S C 0.3179(8) -0.0521(7) 0.0631(7) 0.024(5) Uiso 0.50 1 d PD . . C33S C 0.4775(13) -0.0195(8) 0.0092(7) 0.041(6) Uiso 0.50 1 d PD . . C34S C 0.4603(13) -0.0668(7) 0.0413(7) 0.051(7) Uiso 0.50 1 d PD . . 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 0.0219(2) 0.0288(3) 0.0255(3) -0.0025(2) 0.00173(18) -0.00420(19) Au2 0.0261(2) 0.0214(3) 0.0245(3) -0.0053(2) -0.00155(18) -0.00017(19) Au3 0.0241(2) 0.0238(3) 0.0253(3) -0.0006(2) -0.00479(18) 0.00256(19) Au4 0.0275(2) 0.0215(3) 0.0265(3) -0.0067(2) -0.00296(18) 0.00095(19) Au5 0.0235(2) 0.0256(3) 0.0269(3) -0.0016(2) -0.00587(18) 0.00239(19) Au6 0.0201(2) 0.0265(3) 0.0254(3) -0.0008(2) -0.00107(17) -0.00268(18) Au7 0.0249(2) 0.0375(3) 0.0356(3) -0.0103(2) 0.00499(19) -0.0094(2) Au8 0.0308(2) 0.0205(3) 0.0269(3) -0.0071(2) -0.00514(18) -0.00099(19) Au9 0.0238(2) 0.0269(3) 0.0285(3) -0.0039(2) -0.00550(18) 0.00095(19) Au10 0.0273(2) 0.0212(3) 0.0274(3) -0.0080(2) -0.00495(18) -0.00108(19) Au11 0.0210(2) 0.0283(3) 0.0363(3) -0.0089(2) -0.00903(18) 0.00144(19) Au12 0.0216(2) 0.0248(3) 0.0270(3) -0.0040(2) -0.00105(17) -0.00437(18) P1 0.0262(15) 0.036(2) 0.0312(19) -0.0019(16) 0.0015(13) -0.0046(14) P2 0.0284(15) 0.0247(19) 0.0295(18) -0.0091(14) -0.0008(12) 0.0011(13) P3 0.0310(15) 0.027(2) 0.0268(18) 0.0010(14) -0.0096(12) -0.0026(13) P4 0.0328(16) 0.0228(19) 0.0319(19) -0.0066(14) -0.0037(13) 0.0012(13) P5 0.0277(15) 0.028(2) 0.0360(19) -0.0006(15) -0.0104(13) 0.0011(13) P6 0.0192(13) 0.032(2) 0.0305(18) -0.0061(15) -0.0017(12) -0.0011(13) P7 0.0265(15) 0.046(2) 0.040(2) -0.0089(17) 0.0058(14) -0.0094(15) P8 0.0465(18) 0.024(2) 0.0269(18) -0.0074(15) -0.0076(14) 0.0012(15) P9 0.0280(15) 0.029(2) 0.0322(19) -0.0017(15) -0.0088(13) -0.0013(13) P10 0.0292(15) 0.0213(18) 0.0271(17) -0.0056(13) -0.0050(12) -0.0008(12) P11 0.0201(14) 0.031(2) 0.042(2) -0.0090(16) -0.0103(13) 0.0031(13) P12 0.0245(14) 0.032(2) 0.0266(18) -0.0067(15) 0.0003(12) -0.0057(13) C1 0.015(5) 0.038(8) 0.008(5) 0.000(5) -0.002(4) 0.007(5) C2 0.011(5) 0.030(7) 0.028(6) -0.003(5) -0.012(4) -0.011(4) C11 0.030(6) 0.045(9) 0.033(8) -0.021(6) 0.005(5) 0.003(6) C12 0.054(8) 0.048(10) 0.039(8) 0.004(7) 0.005(6) -0.019(7) C13 0.089(11) 0.026(9) 0.060(11) -0.025(8) 0.010(8) -0.006(8) C14 0.148(14) 0.086(15) 0.033(10) -0.024(9) 0.018(10) -0.056(12) C15 0.130(15) 0.058(13) 0.048(11) -0.029(9) -0.012(10) -0.027(11) C16 0.189(16) 0.17(2) 0.093(14) 0.032(13) 0.040(13) -0.027(15) C21 0.013(5) 0.038(8) 0.038(8) 0.008(6) 0.003(5) -0.007(5) C22 0.065(9) 0.048(11) 0.046(9) -0.022(8) 0.017(7) 0.002(8) C23 0.077(12) 0.086(17) 0.084(15) -0.007(13) 0.012(10) 0.004(11) C24 0.062(10) 0.046(12) 0.106(15) 0.012(11) -0.023(10) 0.018(8) C25 0.083(11) 0.075(15) 0.064(12) 0.040(10) 0.001(9) -0.026(10) C26 0.053(8) 0.052(11) 0.070(11) -0.001(9) 0.002(7) -0.013(7) C31 0.026(6) 0.032(8) 0.048(9) -0.011(7) 0.002(5) 0.011(5) C32 0.035(7) 0.039(9) 0.073(11) -0.013(8) -0.004(7) -0.002(6) C33 0.064(9) 0.051(11) 0.067(10) 0.011(8) -0.027(8) -0.009(8) C34 0.083(10) 0.031(9) 0.066(11) -0.003(8) -0.039(8) 0.008(8) C35 0.027(6) 0.054(10) 0.057(10) -0.001(8) 0.003(6) -0.009(6) C36 0.025(6) 0.050(9) 0.031(7) -0.007(6) 0.002(5) -0.001(6) C41 0.027(6) 0.038(8) 0.024(7) -0.005(6) 0.001(5) -0.002(5) C42 0.085(11) 0.29(3) 0.066(12) -0.132(16) 0.046(9) -0.112(15) C43 0.109(15) 0.31(4) 0.116(17) -0.15(2) 0.064(13) -0.133(19) C44 0.051(8) 0.056(11) 0.049(10) -0.009(8) 0.009(7) 0.001(7) C45 0.030(8) 0.29(3) 0.057(11) -0.068(15) 0.006(8) -0.039(12) C46 0.044(8) 0.129(17) 0.037(9) -0.001(9) 0.014(6) -0.015(9) C51 0.043(6) 0.025(7) 0.017(6) 0.002(5) -0.013(5) -0.010(5) C52 0.045(7) 0.027(8) 0.041(8) -0.007(6) 0.001(6) -0.004(6) C54 0.043(7) 0.039(10) 0.068(11) 0.004(8) -0.023(7) -0.013(7) C53 0.038(7) 0.050(10) 0.034(8) -0.006(7) -0.007(5) -0.006(6) C55 0.029(6) 0.049(10) 0.065(10) -0.017(8) -0.011(6) 0.001(6) C56 0.044(7) 0.040(9) 0.014(6) -0.008(6) -0.009(5) 0.007(6) C61 0.036(6) 0.030(8) 0.027(7) -0.013(6) -0.002(5) -0.009(5) C62 0.061(8) 0.025(8) 0.094(12) 0.001(8) -0.035(8) 0.012(7) C63 0.058(9) 0.067(13) 0.125(15) 0.026(11) -0.056(9) -0.005(9) C64 0.041(8) 0.063(12) 0.075(11) -0.013(9) -0.022(7) -0.018(8) C65 0.052(8) 0.037(9) 0.055(9) -0.004(7) -0.020(7) -0.015(7) C66 0.042(7) 0.026(8) 0.052(8) -0.009(6) -0.004(6) -0.009(6) C71 0.012(5) 0.026(7) 0.058(8) 0.000(6) -0.023(5) -0.007(4) C72 0.040(7) 0.035(8) 0.030(7) 0.005(6) -0.018(5) 0.000(6) C73 0.050(7) 0.038(9) 0.044(8) -0.026(7) -0.010(6) 0.009(6) C74 0.059(8) 0.066(11) 0.023(7) -0.015(7) -0.008(6) 0.033(7) C75 0.061(9) 0.086(13) 0.061(10) -0.035(9) -0.046(7) 0.041(9) C76 0.094(12) 0.14(2) 0.067(12) -0.009(12) -0.022(9) 0.049(13) C81 0.069(9) 0.037(9) 0.012(6) 0.005(6) -0.012(6) -0.022(7) C82 0.072(10) 0.076(13) 0.034(9) 0.004(8) 0.001(7) -0.025(9) C83 0.089(11) 0.055(12) 0.047(10) 0.013(8) -0.012(8) -0.007(9) C84 0.058(10) 0.074(14) 0.060(11) 0.010(10) -0.018(8) -0.013(9) C85 0.040(8) 0.112(17) 0.049(10) 0.010(10) 0.001(7) 0.001(9) C86 0.045(8) 0.067(12) 0.045(9) 0.000(8) 0.006(7) 0.020(7) C91 0.028(6) 0.029(8) 0.039(8) -0.013(6) 0.002(5) 0.005(5) C92 0.046(7) 0.071(12) 0.030(8) -0.005(7) -0.004(6) -0.004(7) C93 0.047(8) 0.072(13) 0.105(13) -0.047(11) -0.028(8) -0.015(8) C94 0.054(9) 0.064(13) 0.103(14) -0.043(11) -0.041(9) 0.003(9) C95 0.078(11) 0.029(9) 0.116(14) -0.024(10) -0.001(10) -0.033(8) C96 0.039(7) 0.033(9) 0.063(9) -0.005(7) -0.015(6) -0.004(6) C101 0.043(6) 0.022(7) 0.009(6) 0.003(5) -0.003(5) -0.002(5) C102 0.036(6) 0.046(9) 0.041(8) -0.013(7) -0.012(5) 0.003(6) C103 0.027(6) 0.061(11) 0.061(9) -0.033(8) -0.012(6) -0.001(6) C104 0.020(6) 0.060(10) 0.045(8) -0.021(7) -0.006(5) 0.004(6) C105 0.046(8) 0.035(9) 0.089(11) -0.020(8) 0.008(7) -0.007(7) C106 0.034(7) 0.074(12) 0.071(10) -0.027(9) -0.001(6) 0.001(7) C111 0.035(6) 0.011(6) 0.037(7) -0.010(5) 0.001(5) 0.004(5) C112 0.032(6) 0.038(9) 0.048(8) -0.020(7) 0.004(6) -0.003(6) C113 0.051(8) 0.038(10) 0.065(11) -0.008(8) 0.006(7) -0.008(7) C114 0.061(9) 0.034(10) 0.073(12) -0.005(9) 0.031(8) -0.008(7) C115 0.075(10) 0.036(10) 0.044(9) 0.028(7) 0.031(7) 0.025(8) C116 0.038(7) 0.039(9) 0.036(8) 0.007(6) 0.002(5) 0.003(6) C121 0.041(6) 0.013(7) 0.042(8) -0.009(6) -0.002(6) 0.006(5) C122 0.064(9) 0.076(12) 0.026(8) -0.007(8) -0.011(6) 0.018(8) C123 0.095(11) 0.076(13) 0.054(11) -0.004(9) -0.034(9) 0.054(10) C124 0.094(11) 0.040(10) 0.034(9) 0.002(7) -0.025(8) 0.004(8) C125 0.053(8) 0.079(12) 0.030(8) -0.022(8) -0.014(6) -0.003(8) C126 0.029(6) 0.067(11) 0.050(9) -0.011(8) -0.007(6) 0.004(6) C131 0.023(6) 0.033(8) 0.040(8) -0.001(6) -0.002(5) 0.006(5) C132 0.043(7) 0.042(9) 0.036(8) 0.006(7) -0.011(6) -0.014(6) C133 0.049(8) 0.089(14) 0.043(9) -0.024(9) -0.014(6) 0.000(8) C134 0.033(7) 0.070(12) 0.053(10) -0.042(9) -0.009(6) 0.009(7) C135 0.078(10) 0.035(10) 0.079(12) -0.019(9) -0.027(9) 0.005(8) C136 0.112(13) 0.091(16) 0.080(13) -0.018(11) -0.042(10) -0.014(11) C141 0.024(5) 0.036(8) 0.022(6) -0.003(5) -0.004(4) -0.003(5) C142 0.030(6) 0.025(8) 0.062(9) -0.006(7) -0.012(6) 0.000(5) C143 0.049(8) 0.047(10) 0.055(9) 0.000(7) -0.027(6) -0.009(7) C144 0.047(7) 0.041(9) 0.040(8) -0.015(7) 0.000(6) -0.010(6) C145 0.058(8) 0.045(10) 0.040(8) 0.003(7) 0.002(6) 0.014(7) C146 0.033(7) 0.033(9) 0.068(10) 0.016(7) -0.006(6) 0.004(6) C151 0.037(6) 0.040(9) 0.026(7) 0.005(6) -0.013(5) -0.012(6) C152 0.043(7) 0.048(10) 0.053(9) 0.001(7) -0.022(6) 0.002(6) C153 0.043(8) 0.057(11) 0.055(9) 0.011(8) 0.015(7) 0.002(7) C154 0.029(7) 0.044(10) 0.078(11) 0.012(8) -0.002(7) 0.000(6) C155 0.043(8) 0.032(9) 0.073(10) 0.003(7) -0.029(7) -0.015(6) C156 0.025(6) 0.059(10) 0.033(7) 0.022(6) -0.016(5) -0.005(6) C161 0.013(5) 0.036(8) 0.045(8) -0.012(6) -0.002(5) 0.004(5) C162 0.032(6) 0.041(9) 0.048(8) -0.014(7) 0.013(6) -0.023(6) C163 0.022(7) 0.058(12) 0.140(16) -0.027(11) 0.000(8) -0.016(7) C164 0.025(7) 0.060(11) 0.061(10) -0.030(8) -0.005(6) -0.002(6) C165 0.044(8) 0.083(14) 0.049(9) -0.031(9) -0.016(7) 0.011(8) C166 0.065(9) 0.077(14) 0.098(13) -0.045(11) -0.026(8) -0.006(9) C171 0.024(6) 0.031(8) 0.047(8) -0.013(6) -0.013(5) 0.011(5) C172 0.020(6) 0.046(11) 0.134(14) -0.005(10) 0.001(7) -0.001(6) C173 0.081(12) 0.041(12) 0.147(17) -0.013(11) 0.001(11) 0.014(9) C174 0.037(8) 0.063(13) 0.135(16) -0.055(12) 0.002(9) 0.021(8) C175 0.019(6) 0.056(11) 0.063(9) -0.017(8) -0.004(6) 0.012(6) C176 0.036(6) 0.037(9) 0.047(8) -0.014(7) -0.009(6) 0.000(6) C181 0.023(6) 0.057(10) 0.030(8) -0.008(7) -0.003(5) -0.001(6) C182 0.111(12) 0.107(16) 0.027(9) -0.019(9) -0.031(8) 0.064(11) C183 0.054(10) 0.20(3) 0.067(13) -0.011(14) -0.012(9) 0.061(13) C184 0.048(10) 0.23(3) 0.025(9) 0.032(13) -0.003(7) 0.004(12) C185 0.045(8) 0.103(16) 0.099(14) 0.058(12) -0.028(9) 0.014(9) C186 0.051(8) 0.064(12) 0.052(10) 0.011(8) 0.010(7) -0.006(8) C191 0.028(6) 0.044(9) 0.040(8) -0.013(7) 0.006(5) -0.009(6) C192 0.109(12) 0.050(12) 0.048(10) -0.006(9) 0.006(9) 0.025(9) C193 0.131(16) 0.106(19) 0.063(13) -0.019(13) -0.020(11) 0.026(14) C194 0.103(13) 0.026(10) 0.096(14) 0.003(9) -0.053(11) 0.015(9) C195 0.042(9) 0.055(13) 0.144(18) -0.001(13) 0.010(10) -0.014(8) C196 0.20(2) 0.20(3) 0.086(17) 0.038(18) -0.053(15) -0.04(2) C201 0.050(7) 0.032(8) 0.015(6) -0.002(5) 0.001(5) -0.011(6) C202 0.063(9) 0.073(13) 0.059(10) -0.028(9) -0.025(8) -0.014(9) C203 0.057(10) 0.109(19) 0.114(16) 0.013(14) -0.044(10) 0.006(12) C204 0.057(10) 0.055(13) 0.105(14) 0.021(11) -0.005(9) 0.019(9) C205 0.082(11) 0.027(9) 0.087(12) -0.009(8) 0.008(9) -0.001(8) C206 0.039(7) 0.063(12) 0.062(10) -0.015(8) 0.006(6) -0.009(7) C211 0.038(7) 0.040(9) 0.045(8) -0.011(7) 0.006(6) -0.017(6) C212 0.049(7) 0.032(9) 0.055(9) 0.018(7) -0.006(6) -0.007(6) C213 0.048(8) 0.058(11) 0.048(9) -0.008(8) -0.006(7) -0.003(7) C214 0.054(9) 0.069(13) 0.049(10) -0.016(9) -0.017(7) 0.026(8) C215 0.037(7) 0.036(9) 0.074(11) -0.003(8) -0.009(7) -0.013(6) C216 0.038(7) 0.033(8) 0.036(8) -0.008(6) 0.002(5) -0.006(6) C221 0.027(6) 0.018(7) 0.043(8) -0.005(6) -0.006(5) -0.002(5) C222 0.030(6) 0.029(8) 0.071(10) -0.029(7) -0.003(6) 0.013(6) C223 0.046(8) 0.061(11) 0.046(9) -0.017(8) -0.010(6) -0.007(7) C224 0.056(8) 0.030(9) 0.047(9) 0.006(7) -0.009(7) -0.007(6) C225 0.051(8) 0.032(9) 0.072(11) -0.033(8) -0.021(7) 0.007(7) C226 0.093(11) 0.038(10) 0.088(12) -0.003(9) -0.007(9) -0.013(9) C231 0.093(10) 0.038(9) 0.019(7) -0.012(7) -0.023(7) 0.002(8) C232 0.143(15) 0.078(14) 0.070(12) -0.015(10) -0.074(11) -0.007(12) C233 0.23(2) 0.11(2) 0.096(17) -0.028(16) -0.117(18) 0.006(19) C234 0.157(19) 0.097(19) 0.035(11) 0.006(11) -0.043(11) 0.022(15) C235 0.116(14) 0.068(14) 0.030(10) 0.011(9) -0.009(9) 0.028(11) C236 0.056(9) 0.075(13) 0.051(10) -0.022(9) -0.012(7) 0.032(8) C241 0.038(7) 0.032(8) 0.039(8) -0.011(6) 0.009(6) 0.000(6) C242 0.044(8) 0.084(14) 0.070(11) -0.010(10) -0.017(7) 0.019(8) C243 0.049(9) 0.099(17) 0.138(18) -0.056(14) -0.018(10) 0.024(10) C244 0.085(14) 0.038(12) 0.14(2) 0.002(13) 0.011(14) -0.001(10) C245 0.14(2) 0.14(2) 0.089(17) -0.022(16) 0.068(14) 0.075(17) C246 0.166(18) 0.068(15) 0.077(14) 0.017(11) 0.008(12) 0.062(13) C251 0.022(5) 0.041(9) 0.028(7) 0.001(6) -0.008(5) -0.007(5) C252 0.132(13) 0.030(9) 0.034(8) 0.006(7) -0.055(8) -0.007(9) C253 0.107(12) 0.026(9) 0.102(14) -0.018(10) -0.040(10) 0.004(9) C254 0.064(9) 0.045(10) 0.024(8) -0.001(7) 0.009(6) -0.017(7) C255 0.058(9) 0.067(12) 0.051(10) 0.009(9) -0.018(7) -0.016(8) C256 0.085(10) 0.068(12) 0.051(9) -0.021(8) -0.021(7) -0.025(9) C261 0.023(5) 0.027(7) 0.025(6) -0.010(5) 0.000(5) -0.002(5) C262 0.033(7) 0.042(10) 0.085(11) 0.003(8) -0.013(7) -0.005(6) C263 0.071(10) 0.045(11) 0.105(13) 0.009(10) -0.019(9) -0.030(9) C264 0.082(10) 0.031(9) 0.059(10) 0.000(7) 0.002(8) -0.011(8) C265 0.049(8) 0.040(10) 0.059(10) -0.005(7) 0.005(7) 0.006(7) C266 0.026(6) 0.033(8) 0.042(8) 0.007(6) 0.000(5) -0.002(5) C271 0.020(5) 0.022(7) 0.051(8) -0.008(6) -0.007(5) 0.007(5) C272 0.042(7) 0.033(8) 0.034(7) -0.001(6) 0.006(6) -0.006(6) C273 0.030(7) 0.043(10) 0.072(10) -0.027(8) 0.004(6) -0.005(6) C274 0.050(8) 0.052(11) 0.053(10) -0.015(8) 0.026(7) -0.018(7) C275 0.052(8) 0.046(10) 0.054(9) -0.013(8) -0.003(7) 0.009(7) C276 0.035(6) 0.040(9) 0.040(8) -0.012(7) -0.011(6) 0.008(6) C281 0.024(5) 0.028(7) 0.031(7) -0.011(6) -0.002(5) -0.001(5) C282 0.069(9) 0.047(10) 0.041(9) -0.012(7) 0.005(7) -0.022(7) C283 0.065(9) 0.108(15) 0.028(8) -0.009(9) 0.032(7) -0.049(9) C284 0.042(8) 0.090(14) 0.031(8) -0.035(9) -0.004(6) -0.001(8) C285 0.037(6) 0.030(8) 0.037(8) 0.002(6) 0.007(5) 0.007(5) C286 0.054(8) 0.110(16) 0.051(10) -0.021(9) 0.021(7) -0.002(9) C291 0.034(6) 0.018(7) 0.034(7) -0.004(5) -0.015(5) -0.004(5) C292 0.053(8) 0.055(10) 0.044(8) -0.026(7) -0.022(6) 0.015(7) C293 0.039(7) 0.048(10) 0.052(9) -0.020(7) -0.029(6) 0.004(6) C294 0.041(7) 0.035(9) 0.088(11) 0.001(8) -0.021(7) -0.007(6) C295 0.049(8) 0.030(8) 0.050(9) 0.001(7) 0.008(6) -0.006(6) C296 0.036(6) 0.042(9) 0.033(7) -0.010(6) 0.002(5) -0.008(6) C301 0.032(6) 0.016(7) 0.024(6) 0.002(5) -0.004(5) 0.003(5) C302 0.047(7) 0.030(8) 0.053(9) -0.008(7) -0.015(6) -0.004(6) C303 0.069(9) 0.055(12) 0.051(10) 0.011(8) -0.017(7) 0.005(8) C304 0.051(8) 0.042(10) 0.042(9) 0.005(7) -0.011(6) 0.003(7) C305 0.051(8) 0.027(8) 0.053(9) 0.001(7) 0.002(7) -0.012(6) C306 0.047(7) 0.021(8) 0.036(8) -0.008(6) -0.011(5) 0.000(6) C311 0.036(6) 0.024(8) 0.052(8) -0.007(6) -0.016(6) -0.001(5) C312 0.042(7) 0.063(11) 0.040(8) -0.012(7) -0.008(6) -0.007(7) C313 0.034(7) 0.081(13) 0.055(10) -0.012(9) 0.003(7) -0.021(7) C314 0.042(8) 0.060(11) 0.046(9) -0.011(8) 0.008(7) -0.010(7) C315 0.079(10) 0.050(10) 0.027(8) -0.001(7) -0.002(7) -0.006(8) C316 0.084(11) 0.113(18) 0.066(11) 0.015(11) 0.025(9) -0.024(11) C321 0.039(6) 0.024(7) 0.032(7) -0.007(6) -0.012(5) -0.003(5) C322 0.040(8) 0.076(14) 0.27(2) -0.110(16) -0.058(12) 0.021(9) C323 0.043(9) 0.14(2) 0.23(2) -0.13(2) -0.027(12) -0.004(11) C324 0.070(10) 0.054(12) 0.102(14) -0.005(10) -0.040(9) -0.022(9) C325 0.073(10) 0.049(11) 0.058(10) -0.016(8) -0.024(8) -0.006(8) C326 0.042(7) 0.054(11) 0.058(10) -0.022(8) -0.005(6) 0.005(7) C331 0.025(6) 0.036(8) 0.035(8) -0.009(6) -0.009(5) 0.000(5) C332 0.053(8) 0.046(10) 0.033(8) 0.006(7) -0.005(6) 0.030(7) C333 0.076(10) 0.063(12) 0.049(10) 0.006(9) -0.004(8) 0.018(9) C334 0.046(8) 0.064(12) 0.054(10) -0.007(9) -0.002(7) 0.008(7) C335 0.068(9) 0.039(10) 0.050(10) 0.000(8) -0.015(7) 0.027(7) C336 0.057(8) 0.038(9) 0.044(9) -0.004(7) -0.018(6) 0.011(7) C341 0.031(6) 0.037(8) 0.036(7) 0.011(6) 0.007(5) -0.014(6) C342 0.063(8) 0.025(8) 0.048(9) -0.009(7) -0.011(6) 0.015(7) C343 0.050(8) 0.051(11) 0.054(10) -0.018(8) -0.004(7) 0.003(7) C344 0.054(9) 0.053(11) 0.056(10) -0.027(8) 0.034(7) -0.007(8) C345 0.105(13) 0.125(19) 0.047(11) -0.041(11) -0.020(9) -0.040(13) C346 0.156(16) 0.093(16) 0.071(12) -0.061(12) 0.040(11) -0.051(13) C351 0.021(5) 0.042(8) 0.019(6) 0.001(5) -0.007(4) -0.012(5) C352 0.044(7) 0.033(8) 0.020(7) -0.006(6) -0.007(5) -0.004(6) C353 0.057(8) 0.039(10) 0.055(10) -0.017(8) -0.015(7) 0.006(7) C354 0.066(9) 0.040(10) 0.055(10) 0.014(8) -0.014(7) 0.003(7) C355 0.059(9) 0.037(10) 0.074(11) 0.022(8) -0.015(8) -0.011(7) C356 0.034(6) 0.054(10) 0.031(8) 0.010(7) -0.002(5) -0.013(6) C361 0.010(5) 0.043(8) 0.046(8) -0.019(7) 0.013(5) -0.011(5) C362 0.026(6) 0.042(9) 0.053(8) 0.017(7) 0.001(5) 0.005(6) C363 0.025(6) 0.036(9) 0.076(10) -0.003(8) -0.008(6) -0.006(6) C364 0.031(6) 0.035(9) 0.068(10) -0.018(7) -0.021(6) 0.002(6) C365 0.051(8) 0.061(11) 0.065(10) -0.002(8) -0.037(7) -0.002(8) C366 0.032(6) 0.066(11) 0.028(7) 0.003(7) -0.006(5) 0.003(6) N1 0.068(8) 0.069(10) 0.060(8) -0.018(7) -0.007(6) -0.015(7) N2 0.041(7) 0.25(2) 0.045(8) -0.048(10) 0.002(6) -0.025(9) N3 0.061(6) 0.052(8) 0.027(6) -0.018(5) -0.025(5) 0.026(6) N4 0.030(6) 0.051(9) 0.092(9) -0.030(7) 0.004(5) 0.002(5) N5 0.056(7) 0.055(9) 0.062(8) 0.001(7) -0.028(6) 0.000(6) N6 0.042(6) 0.040(8) 0.048(7) -0.001(6) -0.002(5) -0.011(5) N7 0.048(7) 0.046(9) 0.115(12) 0.005(9) 0.010(7) -0.003(6) N8 0.055(6) 0.033(7) 0.043(7) -0.019(6) 0.000(5) -0.010(5) N9 0.067(7) 0.048(8) 0.044(7) -0.005(6) -0.036(6) -0.008(6) N10 0.042(6) 0.027(7) 0.046(7) -0.010(5) 0.009(5) -0.003(5) N11 0.032(5) 0.038(7) 0.051(7) -0.005(6) -0.003(5) 0.003(5) N12 0.048(7) 0.091(11) 0.056(8) -0.036(8) -0.004(6) -0.002(7) _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 2.098(9) . ? Au1 P1 2.262(3) . ? Au1 Au5 2.9378(7) . ? Au1 Au4 2.9479(7) . ? Au1 Au3 2.9787(5) . ? Au1 Au2 2.9941(6) . ? Au2 C1 2.084(10) . ? Au2 P2 2.258(3) . ? Au2 Au3 2.9131(6) . ? Au2 Au5 3.0613(7) . ? Au2 Au6 3.0783(6) . ? Au3 C1 2.109(9) . ? Au3 P3 2.265(3) . ? Au3 Au6 2.9408(7) . ? Au3 Au4 3.0324(7) . ? Au4 C1 2.147(10) . ? Au4 P4 2.259(3) . ? Au4 Au6 2.9544(6) . ? Au4 Au5 2.9609(6) . ? Au5 C1 2.125(9) . ? Au5 P5 2.270(3) . ? Au5 Au6 3.1233(5) . ? Au6 C1 2.143(9) . ? Au6 P6 2.268(3) . ? Au7 C2 2.095(9) . ? Au7 P7 2.274(3) . ? Au7 Au11 2.9236(7) . ? Au7 Au8 2.9290(6) . ? Au7 Au9 3.1185(6) . ? Au7 Au10 3.1262(7) . ? Au8 C2 2.113(10) . ? Au8 P8 2.266(3) . ? Au8 Au9 2.9279(6) . ? Au8 Au11 3.0015(7) . ? Au8 Au12 3.0034(6) . ? Au9 C2 2.098(9) . ? Au9 P9 2.265(3) . ? Au9 Au12 2.9494(7) . ? Au9 Au10 3.0310(7) . ? Au10 C2 2.130(10) . ? Au10 P10 2.265(3) . ? Au10 Au12 2.9206(6) . ? Au10 Au11 3.0237(6) . ? Au11 C2 2.137(9) . ? Au11 P11 2.278(3) . ? Au11 Au12 2.9715(5) . ? Au12 C2 2.135(9) . ? Au12 P12 2.261(3) . ? P1 C21 1.809(12) . ? P1 C31 1.827(11) . ? P1 C11 1.832(11) . ? P2 C51 1.837(11) . ? P2 C61 1.840(10) . ? P2 C41 1.858(10) . ? P3 C81 1.808(11) . ? P3 C91 1.814(11) . ? P3 C71 1.836(11) . ? P4 C101 1.813(11) . ? P4 C121 1.816(12) . ? P4 C111 1.818(11) . ? P5 C141 1.797(12) . ? P5 C151 1.813(11) . ? P5 C131 1.838(12) . ? P6 C171 1.799(10) . ? P6 C181 1.808(12) . ? P6 C161 1.824(11) . ? P7 C191 1.786(13) . ? P7 C211 1.811(12) . ? P7 C201 1.832(12) . ? P8 C231 1.807(12) . ? P8 C241 1.809(11) . ? P8 C221 1.824(11) . ? P9 C271 1.782(10) . ? P9 C261 1.797(12) . ? P9 C251 1.841(11) . ? P10 C301 1.822(11) . ? P10 C291 1.828(10) . ? P10 C281 1.855(10) . ? P11 C331 1.791(11) . ? P11 C321 1.817(10) . ? P11 C311 1.834(12) . ? P12 C351 1.776(12) . ? P12 C341 1.780(12) . ? P12 C361 1.856(11) . ? C11 N1 1.366(14) . ? C11 C12 1.372(15) . ? C12 C13 1.348(16) . ? C13 C14 1.35(2) . ? C14 C15 1.37(2) . ? C14 C16 1.538(15) . ? C15 N1 1.315(16) . ? C21 C26 1.369(16) . ? C21 C22 1.391(15) . ? C22 C23 1.38(2) . ? C23 C24 1.255(19) . ? C24 C25 1.41(2) . ? C25 C26 1.43(2) . ? C31 C36 1.349(14) . ? C31 C32 1.362(16) . ? C32 C33 1.398(15) . ? C33 C34 1.437(17) . ? C34 C35 1.311(16) . ? C35 C36 1.382(14) . ? C41 C42 1.238(14) . ? C41 N2 1.282(13) . ? C42 C43 1.454(18) . ? C43 C44 1.282(18) . ? C44 C45 1.334(17) . ? C44 C46 1.494(14) . ? C45 N2 1.307(15) . ? C51 C56 1.363(14) . ? C51 C52 1.388(14) . ? C52 C53 1.384(16) . ? C54 C55 1.366(16) . ? C54 C53 1.378(16) . ? C55 C56 1.382(17) . ? C61 C66 1.375(15) . ? C61 C62 1.377(15) . ? C62 C63 1.361(16) . ? C63 C64 1.365(19) . ? C64 C65 1.356(17) . ? C65 C66 1.353(14) . ? C71 N3 1.332(12) . ? C71 C72 1.386(14) . ? C72 C73 1.366(14) . ? C73 C74 1.347(15) . ? C74 C75 1.358(15) . ? C74 C76 1.476(17) . ? C75 N3 1.322(14) . ? C81 C82 1.328(19) . ? C81 C86 1.368(15) . ? C82 C83 1.376(17) . ? C83 C84 1.318(18) . ? C84 C85 1.28(2) . ? C85 C86 1.330(18) . ? C91 C92 1.360(15) . ? C91 C96 1.383(16) . ? C92 C93 1.381(15) . ? C93 C94 1.31(2) . ? C94 C95 1.40(2) . ? C95 C96 1.403(16) . ? C101 N4 1.337(14) . ? C101 C102 1.383(13) . ? C102 C103 1.363(14) . ? C103 C104 1.390(17) . ? C104 C105 1.343(14) . ? C104 C106 1.500(14) . ? C105 N4 1.341(13) . ? C111 C112 1.383(14) . ? C111 C116 1.402(14) . ? C112 C113 1.406(16) . ? C113 C114 1.327(17) . ? C114 C115 1.388(18) . ? C115 C116 1.357(16) . ? C121 C126 1.318(14) . ? C121 C122 1.391(15) . ? C122 C123 1.323(16) . ? C123 C124 1.411(17) . ? C124 C125 1.319(16) . ? C125 C126 1.370(16) . ? C131 C132 1.347(15) . ? C131 N5 1.354(16) . ? C132 C133 1.435(15) . ? C133 C134 1.39(2) . ? C134 C135 1.388(19) . ? C134 C136 1.515(13) . ? C135 N5 1.304(15) . ? C141 C146 1.373(15) . ? C141 C142 1.393(13) . ? C142 C143 1.333(17) . ? C143 C144 1.358(16) . ? C144 C145 1.365(14) . ? C145 C146 1.358(17) . ? C151 C152 1.366(15) . ? C151 C156 1.377(12) . ? C152 C153 1.398(15) . ? C153 C154 1.411(15) . ? C154 C155 1.332(16) . ? C155 C156 1.397(15) . ? C161 C162 1.367(15) . ? C161 N6 1.368(14) . ? C162 C163 1.348(16) . ? C163 C164 1.438(19) . ? C164 C165 1.308(19) . ? C164 C166 1.507(13) . ? C165 N6 1.312(14) . ? C171 C176 1.373(14) . ? C171 C172 1.390(18) . ? C172 C173 1.368(17) . ? C173 C174 1.411(19) . ? C174 C175 1.34(2) . ? C175 C176 1.379(14) . ? C181 C186 1.370(18) . ? C181 C182 1.372(15) . ? C182 C183 1.38(2) . ? C183 C184 1.27(3) . ? C184 C185 1.39(2) . ? C185 C186 1.403(18) . ? C191 N7 1.341(15) . ? C191 C192 1.347(15) . ? C192 C193 1.45(2) . ? C193 C194 1.34(2) . ? C194 C195 1.34(2) . ? C194 C196 1.454(15) . ? C195 N7 1.36(2) . ? C201 C202 1.340(14) . ? C201 C206 1.372(16) . ? C202 C203 1.39(2) . ? C203 C204 1.31(2) . ? C204 C205 1.402(18) . ? C205 C206 1.356(17) . ? C211 C216 1.381(16) . ? C211 C212 1.429(16) . ? C212 C213 1.381(16) . ? C213 C214 1.354(19) . ? C214 C215 1.357(17) . ? C215 C216 1.442(15) . ? C221 N8 1.289(13) . ? C221 C222 1.394(15) . ? C222 C223 1.368(18) . ? C223 C224 1.382(17) . ? C224 C225 1.363(16) . ? C224 C226 1.503(17) . ? C225 N8 1.321(16) . ? C231 C232 1.348(17) . ? C231 C236 1.350(19) . ? C232 C233 1.39(2) . ? C233 C234 1.36(3) . ? C234 C235 1.31(2) . ? C235 C236 1.391(18) . ? C241 C246 1.347(18) . ? C241 C242 1.364(16) . ? C242 C243 1.323(16) . ? C243 C244 1.35(2) . ? C244 C245 1.23(2) . ? C245 C246 1.44(2) . ? C251 N9 1.310(14) . ? C251 C252 1.371(17) . ? C252 C253 1.377(17) . ? C253 C254 1.376(18) . ? C254 C255 1.378(18) . ? C254 C256 1.537(16) . ? C255 N9 1.354(15) . ? C261 C266 1.380(14) . ? C261 C262 1.381(13) . ? C262 C263 1.380(19) . ? C263 C264 1.395(19) . ? C264 C265 1.315(15) . ? C265 C266 1.426(17) . ? C271 C272 1.369(13) . ? C271 C276 1.391(14) . ? C272 C273 1.405(14) . ? C273 C274 1.388(16) . ? C274 C275 1.333(15) . ? C275 C276 1.400(14) . ? C281 N10 1.313(13) . ? C281 C282 1.354(15) . ? C282 C283 1.422(15) . ? C283 C284 1.324(19) . ? C284 C285 1.351(17) . ? C284 C286 1.528(14) . ? C285 N10 1.333(12) . ? C291 C296 1.373(13) . ? C291 C292 1.393(14) . ? C292 C293 1.350(14) . ? C293 C294 1.325(15) . ? C294 C295 1.412(16) . ? C295 C296 1.355(13) . ? C301 C306 1.349(14) . ? C301 C302 1.406(14) . ? C302 C303 1.363(17) . ? C303 C304 1.361(18) . ? C304 C305 1.328(15) . ? C305 C306 1.369(16) . ? C311 N11 1.292(14) . ? C311 C312 1.387(14) . ? C312 C313 1.348(16) . ? C313 C314 1.382(18) . ? C314 C315 1.332(15) . ? C314 C316 1.476(17) . ? C315 N11 1.335(14) . ? C321 C322 1.325(15) . ? C321 C326 1.345(15) . ? C322 C323 1.306(18) . ? C323 C324 1.342(19) . ? C324 C325 1.319(16) . ? C325 C326 1.398(16) . ? C331 C336 1.372(16) . ? C331 C332 1.401(15) . ? C332 C333 1.365(16) . ? C333 C334 1.379(19) . ? C334 C335 1.349(16) . ? C335 C336 1.374(15) . ? C341 N12 1.351(14) . ? C341 C342 1.370(15) . ? C342 C343 1.331(15) . ? C343 C344 1.311(17) . ? C344 C345 1.36(2) . ? C344 C346 1.502(17) . ? C345 N12 1.346(17) . ? C351 C352 1.396(14) . ? C351 C356 1.400(14) . ? C352 C353 1.363(17) . ? C353 C354 1.386(16) . ? C354 C355 1.361(17) . ? C355 C356 1.373(17) . ? C361 C362 1.353(15) . ? C361 C366 1.376(16) . ? C362 C363 1.423(14) . ? C363 C364 1.315(17) . ? C364 C365 1.396(17) . ? C365 C366 1.355(14) . ? C1S Cl1 1.739(16) . ? C1S Cl2 1.784(19) . ? C2S Cl3' 1.778(16) . ? C2S Cl4 1.825(16) . ? C2S Cl4' 1.870(14) . ? C2S Cl3 1.929(15) . ? Cl3 Cl3' 1.008(18) . ? Cl4 Cl4' 1.110(14) . ? Cl4 Cl3' 1.80(2) . ? B1 F2 1.33(2) . ? B1 F4 1.34(2) . ? B1 F1 1.36(2) . ? B1 F3 1.42(2) . ? B2 F7 1.29(2) . ? B2 F6 1.30(2) . ? B2 F8 1.35(2) . ? B2 F5 1.40(2) . ? B3 F10 1.206(19) . ? B3 F11 1.223(19) . ? B3 F12 1.274(19) . ? B3 F9 1.282(19) . ? B4 F14 1.206(19) . ? B4 F16 1.265(18) . ? B4 F13 1.314(19) . ? B4 F15 1.334(19) . ? O1S C12S 1.413(10) . ? O1S C14S 1.439(10) . ? C11S C12S 1.509(10) . ? C13S C14S 1.543(10) . ? O2S C22S 1.350(10) . ? O2S C24S 1.368(9) . ? C21S C22S 1.523(10) . ? C23S C24S 1.523(9) . ? O3S C34S 1.385(10) . ? O3S C32S 1.500(9) . ? C31S C32S 1.503(10) . ? C33S C33S 1.31(4) 2_655 ? C33S C34S 1.501(10) . ? 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 175.3(3) . . ? C1 Au1 Au5 46.3(3) . . ? P1 Au1 Au5 131.22(8) . . ? C1 Au1 Au4 46.7(3) . . ? P1 Au1 Au4 129.08(8) . . ? Au5 Au1 Au4 60.407(15) . . ? C1 Au1 Au3 45.1(2) . . ? P1 Au1 Au3 137.01(8) . . ? Au5 Au1 Au3 91.372(16) . . ? Au4 Au1 Au3 61.547(15) . . ? C1 Au1 Au2 44.1(3) . . ? P1 Au1 Au2 140.10(8) . . ? Au5 Au1 Au2 62.130(15) . . ? Au4 Au1 Au2 90.774(16) . . ? Au3 Au1 Au2 58.381(13) . . ? C1 Au2 P2 171.3(3) . . ? C1 Au2 Au3 46.3(2) . . ? P2 Au2 Au3 125.88(8) . . ? C1 Au2 Au1 44.5(3) . . ? P2 Au2 Au1 130.96(7) . . ? Au3 Au2 Au1 60.545(14) . . ? C1 Au2 Au5 43.9(2) . . ? P2 Au2 Au5 143.45(8) . . ? Au3 Au2 Au5 90.208(17) . . ? Au1 Au2 Au5 58.032(15) . . ? C1 Au2 Au6 44.0(3) . . ? P2 Au2 Au6 139.14(7) . . ? Au3 Au2 Au6 58.714(15) . . ? Au1 Au2 Au6 88.458(16) . . ? Au5 Au2 Au6 61.155(14) . . ? C1 Au3 P3 174.6(3) . . ? C1 Au3 Au2 45.6(3) . . ? P3 Au3 Au2 130.45(8) . . ? C1 Au3 Au6 46.7(3) . . ? P3 Au3 Au6 137.24(7) . . ? Au2 Au3 Au6 63.450(15) . . ? C1 Au3 Au1 44.8(3) . . ? P3 Au3 Au1 131.35(7) . . ? Au2 Au3 Au1 61.073(14) . . ? Au6 Au3 Au1 91.386(17) . . ? C1 Au3 Au4 45.1(3) . . ? P3 Au3 Au4 138.56(8) . . ? Au2 Au3 Au4 90.685(17) . . ? Au6 Au3 Au4 59.263(15) . . ? Au1 Au3 Au4 58.726(15) . . ? C1 Au4 P4 175.5(2) . . ? C1 Au4 Au1 45.3(3) . . ? P4 Au4 Au1 136.34(8) . . ? C1 Au4 Au6 46.4(2) . . ? P4 Au4 Au6 131.44(7) . . ? Au1 Au4 Au6 91.732(17) . . ? C1 Au4 Au5 45.8(2) . . ? P4 Au4 Au5 138.36(8) . . ? Au1 Au4 Au5 59.627(15) . . ? Au6 Au4 Au5 63.741(14) . . ? C1 Au4 Au3 44.1(2) . . ? P4 Au4 Au3 131.75(8) . . ? Au1 Au4 Au3 59.727(15) . . ? Au6 Au4 Au3 58.824(15) . . ? Au5 Au4 Au3 89.871(17) . . ? C1 Au5 P5 172.7(3) . . ? C1 Au5 Au1 45.6(3) . . ? P5 Au5 Au1 130.35(8) . . ? C1 Au5 Au4 46.4(3) . . ? P5 Au5 Au4 127.14(8) . . ? Au1 Au5 Au4 59.967(15) . . ? C1 Au5 Au2 42.8(3) . . ? P5 Au5 Au2 143.36(8) . . ? Au1 Au5 Au2 59.839(15) . . ? Au4 Au5 Au2 89.225(17) . . ? C1 Au5 Au6 43.2(3) . . ? P5 Au5 Au6 139.62(8) . . ? Au1 Au5 Au6 88.625(16) . . ? Au4 Au5 Au6 58.027(13) . . ? Au2 Au5 Au6 59.692(14) . . ? C1 Au6 P6 176.0(2) . . ? C1 Au6 Au3 45.8(2) . . ? P6 Au6 Au3 130.79(8) . . ? C1 Au6 Au4 46.5(3) . . ? P6 Au6 Au4 131.36(8) . . ? Au3 Au6 Au4 61.913(15) . . ? C1 Au6 Au2 42.5(3) . . ? P6 Au6 Au2 139.33(8) . . ? Au3 Au6 Au2 57.836(14) . . ? Au4 Au6 Au2 89.020(16) . . ? C1 Au6 Au5 42.7(2) . . ? P6 Au6 Au5 140.56(8) . . ? Au3 Au6 Au5 88.500(15) . . ? Au4 Au6 Au5 58.232(13) . . ? Au2 Au6 Au5 59.153(14) . . ? C2 Au7 P7 170.5(3) . . ? C2 Au7 Au11 46.9(3) . . ? P7 Au7 Au11 125.82(9) . . ? C2 Au7 Au8 46.2(3) . . ? P7 Au7 Au8 127.08(8) . . ? Au11 Au7 Au8 61.708(16) . . ? C2 Au7 Au9 42.0(3) . . ? P7 Au7 Au9 144.25(9) . . ? Au11 Au7 Au9 88.863(16) . . ? Au8 Au7 Au9 57.811(13) . . ? C2 Au7 Au10 42.7(3) . . ? P7 Au7 Au10 143.15(9) . . ? Au11 Au7 Au10 59.863(15) . . ? Au8 Au7 Au10 88.869(16) . . ? Au9 Au7 Au10 58.073(14) . . ? C2 Au8 P8 178.1(2) . . ? C2 Au8 Au9 45.7(2) . . ? P8 Au8 Au9 135.86(8) . . ? C2 Au8 Au7 45.6(2) . . ? P8 Au8 Au7 133.13(8) . . ? Au9 Au8 Au7 64.343(15) . . ? C2 Au8 Au11 45.4(3) . . ? P8 Au8 Au11 133.06(8) . . ? Au9 Au8 Au11 91.073(18) . . ? Au7 Au8 Au11 59.057(16) . . ? C2 Au8 Au12 45.3(2) . . ? P8 Au8 Au12 135.74(8) . . ? Au9 Au8 Au12 59.622(15) . . ? Au7 Au8 Au12 90.875(17) . . ? Au11 Au8 Au12 59.319(15) . . ? C2 Au9 P9 175.2(3) . . ? C2 Au9 Au8 46.2(3) . . ? P9 Au9 Au8 131.57(8) . . ? C2 Au9 Au12 46.4(3) . . ? P9 Au9 Au12 129.31(8) . . ? Au8 Au9 Au12 61.463(15) . . ? C2 Au9 Au10 44.6(3) . . ? P9 Au9 Au10 137.02(8) . . ? Au8 Au9 Au10 90.747(17) . . ? Au12 Au9 Au10 58.446(15) . . ? C2 Au9 Au7 41.9(3) . . ? P9 Au9 Au7 142.24(8) . . ? Au8 Au9 Au7 57.846(14) . . ? Au12 Au9 Au7 88.268(16) . . ? Au10 Au9 Au7 61.090(15) . . ? C2 Au10 P10 173.7(3) . . ? C2 Au10 Au12 46.9(2) . . ? P10 Au10 Au12 127.47(7) . . ? C2 Au10 Au11 45.0(3) . . ? P10 Au10 Au11 131.82(8) . . ? Au12 Au10 Au11 59.956(14) . . ? C2 Au10 Au9 43.8(2) . . ? P10 Au10 Au9 138.52(7) . . ? Au12 Au10 Au9 59.380(15) . . ? Au11 Au10 Au9 88.690(17) . . ? C2 Au10 Au7 41.9(2) . . ? P10 Au10 Au7 143.40(7) . . ? Au12 Au10 Au7 88.637(16) . . ? Au11 Au10 Au7 56.739(15) . . ? Au9 Au10 Au7 60.837(15) . . ? C2 Au11 P11 177.5(3) . . ? C2 Au11 Au7 45.7(2) . . ? P11 Au11 Au7 133.77(8) . . ? C2 Au11 Au12 45.9(2) . . ? P11 Au11 Au12 134.57(8) . . ? Au7 Au11 Au12 91.621(17) . . ? C2 Au11 Au8 44.8(3) . . ? P11 Au11 Au8 137.73(8) . . ? Au7 Au11 Au8 59.235(16) . . ? Au12 Au11 Au8 60.373(15) . . ? C2 Au11 Au10 44.8(3) . . ? P11 Au11 Au10 132.75(8) . . ? Au7 Au11 Au10 63.398(16) . . ? Au12 Au11 Au10 58.299(13) . . ? Au8 Au11 Au10 89.491(17) . . ? C2 Au12 P12 178.3(3) . . ? C2 Au12 Au10 46.7(3) . . ? P12 Au12 Au10 134.35(8) . . ? C2 Au12 Au9 45.3(3) . . ? P12 Au12 Au9 133.28(8) . . ? Au10 Au12 Au9 62.174(16) . . ? C2 Au12 Au11 45.9(2) . . ? P12 Au12 Au11 135.40(8) . . ? Au10 Au12 Au11 61.745(13) . . ? Au9 Au12 Au11 91.248(17) . . ? C2 Au12 Au8 44.7(3) . . ? P12 Au12 Au8 134.17(8) . . ? Au10 Au12 Au8 91.438(16) . . ? Au9 Au12 Au8 58.915(15) . . ? Au11 Au12 Au8 60.308(15) . . ? C21 P1 C31 102.4(5) . . ? C21 P1 C11 106.3(6) . . ? C31 P1 C11 107.7(5) . . ? C21 P1 Au1 117.0(3) . . ? C31 P1 Au1 114.1(4) . . ? C11 P1 Au1 108.6(4) . . ? C51 P2 C61 105.1(5) . . ? C51 P2 C41 104.5(5) . . ? C61 P2 C41 104.7(5) . . ? C51 P2 Au2 110.8(4) . . ? C61 P2 Au2 116.5(4) . . ? C41 P2 Au2 114.2(4) . . ? C81 P3 C91 106.9(5) . . ? C81 P3 C71 108.2(6) . . ? C91 P3 C71 102.8(4) . . ? C81 P3 Au3 108.3(4) . . ? C91 P3 Au3 116.7(4) . . ? C71 P3 Au3 113.5(4) . . ? C101 P4 C121 102.9(5) . . ? C101 P4 C111 104.2(5) . . ? C121 P4 C111 106.6(5) . . ? C101 P4 Au4 118.1(4) . . ? C121 P4 Au4 111.2(4) . . ? C111 P4 Au4 112.8(4) . . ? C141 P5 C151 105.2(5) . . ? C141 P5 C131 106.3(5) . . ? C151 P5 C131 102.4(5) . . ? C141 P5 Au5 111.6(3) . . ? C151 P5 Au5 112.4(4) . . ? C131 P5 Au5 117.9(4) . . ? C171 P6 C181 103.0(5) . . ? C171 P6 C161 102.9(5) . . ? C181 P6 C161 106.9(6) . . ? C171 P6 Au6 115.6(4) . . ? C181 P6 Au6 114.7(3) . . ? C161 P6 Au6 112.5(4) . . ? C191 P7 C211 104.8(6) . . ? C191 P7 C201 106.1(5) . . ? C211 P7 C201 105.3(5) . . ? C191 P7 Au7 117.5(4) . . ? C211 P7 Au7 110.0(4) . . ? C201 P7 Au7 112.2(4) . . ? C231 P8 C241 106.2(6) . . ? C231 P8 C221 108.4(6) . . ? C241 P8 C221 102.0(5) . . ? C231 P8 Au8 111.0(5) . . ? C241 P8 Au8 113.3(4) . . ? C221 P8 Au8 115.1(4) . . ? C271 P9 C261 106.9(5) . . ? C271 P9 C251 104.3(5) . . ? C261 P9 C251 107.4(5) . . ? C271 P9 Au9 110.7(4) . . ? C261 P9 Au9 115.4(3) . . ? C251 P9 Au9 111.4(4) . . ? C301 P10 C291 103.3(5) . . ? C301 P10 C281 103.6(5) . . ? C291 P10 C281 107.6(5) . . ? C301 P10 Au10 112.1(4) . . ? C291 P10 Au10 113.5(4) . . ? C281 P10 Au10 115.5(4) . . ? C331 P11 C321 103.7(5) . . ? C331 P11 C311 109.5(6) . . ? C321 P11 C311 102.6(5) . . ? C331 P11 Au11 112.1(4) . . ? C321 P11 Au11 116.2(4) . . ? C311 P11 Au11 112.0(4) . . ? C351 P12 C341 107.8(5) . . ? C351 P12 C361 105.7(5) . . ? C341 P12 C361 105.3(5) . . ? C351 P12 Au12 114.7(3) . . ? C341 P12 Au12 110.0(4) . . ? C361 P12 Au12 112.7(4) . . ? Au2 C1 Au1 91.4(4) . . ? Au2 C1 Au3 88.0(4) . . ? Au1 C1 Au3 90.1(4) . . ? Au2 C1 Au5 93.3(3) . . ? Au1 C1 Au5 88.1(3) . . ? Au3 C1 Au5 177.8(5) . . ? Au2 C1 Au6 93.5(3) . . ? Au1 C1 Au6 174.5(5) . . ? Au3 C1 Au6 87.5(3) . . ? Au5 C1 Au6 94.1(4) . . ? Au2 C1 Au4 178.7(5) . . ? Au1 C1 Au4 88.0(3) . . ? Au3 C1 Au4 90.9(3) . . ? Au5 C1 Au4 87.8(4) . . ? Au6 C1 Au4 87.1(4) . . ? Au7 C2 Au9 96.1(4) . . ? Au7 C2 Au8 88.2(4) . . ? Au9 C2 Au8 88.1(4) . . ? Au7 C2 Au10 95.4(4) . . ? Au9 C2 Au10 91.6(3) . . ? Au8 C2 Au10 176.4(5) . . ? Au7 C2 Au12 175.2(5) . . ? Au9 C2 Au12 88.3(3) . . ? Au8 C2 Au12 90.0(4) . . ? Au10 C2 Au12 86.4(4) . . ? Au7 C2 Au11 87.4(3) . . ? Au9 C2 Au11 175.9(5) . . ? Au8 C2 Au11 89.9(3) . . ? Au10 C2 Au11 90.2(4) . . ? Au12 C2 Au11 88.1(4) . . ? N1 C11 C12 120.8(11) . . ? N1 C11 P1 113.5(9) . . ? C12 C11 P1 125.7(10) . . ? C13 C12 C11 120.0(13) . . ? C12 C13 C14 118.7(15) . . ? C13 C14 C15 120.6(15) . . ? C13 C14 C16 121.8(19) . . ? C15 C14 C16 117.3(18) . . ? N1 C15 C14 121.8(16) . . ? C26 C21 C22 120.1(13) . . ? C26 C21 P1 122.5(10) . . ? C22 C21 P1 117.4(10) . . ? C23 C22 C21 118.5(14) . . ? C24 C23 C22 126.3(18) . . ? C23 C24 C25 116.3(17) . . ? C24 C25 C26 122.5(14) . . ? C21 C26 C25 116.2(14) . . ? C36 C31 C32 120.5(11) . . ? C36 C31 P1 121.0(10) . . ? C32 C31 P1 118.5(9) . . ? C31 C32 C33 119.6(12) . . ? C32 C33 C34 119.2(14) . . ? C35 C34 C33 117.3(13) . . ? C34 C35 C36 123.6(12) . . ? C31 C36 C35 119.4(12) . . ? C42 C41 N2 121.5(11) . . ? C42 C41 P2 120.6(9) . . ? N2 C41 P2 117.7(9) . . ? C41 C42 C43 118.3(13) . . ? C44 C43 C42 120.4(16) . . ? C43 C44 C45 114.3(13) . . ? C43 C44 C46 120.9(14) . . ? C45 C44 C46 124.8(13) . . ? N2 C45 C44 125.0(13) . . ? C56 C51 C52 120.7(11) . . ? C56 C51 P2 122.9(8) . . ? C52 C51 P2 116.2(9) . . ? C53 C52 C51 120.4(12) . . ? C55 C54 C53 121.7(14) . . ? C54 C53 C52 117.9(12) . . ? C54 C55 C56 120.1(13) . . ? C51 C56 C55 119.2(11) . . ? C66 C61 C62 117.6(11) . . ? C66 C61 P2 122.5(9) . . ? C62 C61 P2 119.9(9) . . ? C63 C62 C61 119.6(13) . . ? C62 C63 C64 122.6(14) . . ? C65 C64 C63 117.2(12) . . ? C66 C65 C64 121.5(13) . . ? C65 C66 C61 121.4(12) . . ? N3 C71 C72 122.7(10) . . ? N3 C71 P3 116.1(8) . . ? C72 C71 P3 121.0(8) . . ? C73 C72 C71 117.2(10) . . ? C74 C73 C72 122.2(11) . . ? C73 C74 C75 115.1(11) . . ? C73 C74 C76 123.2(11) . . ? C75 C74 C76 121.6(12) . . ? N3 C75 C74 127.0(11) . . ? C82 C81 C86 115.2(12) . . ? C82 C81 P3 122.6(11) . . ? C86 C81 P3 122.2(11) . . ? C81 C82 C83 121.9(14) . . ? C84 C83 C82 119.1(16) . . ? C85 C84 C83 120.8(16) . . ? C84 C85 C86 120.7(15) . . ? C85 C86 C81 122.3(15) . . ? C92 C91 C96 118.1(11) . . ? C92 C91 P3 122.9(10) . . ? C96 C91 P3 118.8(10) . . ? C91 C92 C93 121.1(14) . . ? C94 C93 C92 121.4(16) . . ? C93 C94 C95 120.8(14) . . ? C96 C95 C94 117.3(14) . . ? C91 C96 C95 121.3(13) . . ? N4 C101 C102 120.7(10) . . ? N4 C101 P4 116.7(8) . . ? C102 C101 P4 122.6(9) . . ? C103 C102 C101 119.3(12) . . ? C102 C103 C104 120.3(11) . . ? C105 C104 C103 116.4(11) . . ? C105 C104 C106 120.5(12) . . ? C103 C104 C106 122.9(10) . . ? N4 C105 C104 124.8(13) . . ? C112 C111 C116 119.7(11) . . ? C112 C111 P4 121.7(9) . . ? C116 C111 P4 118.6(8) . . ? C111 C112 C113 118.3(12) . . ? C114 C113 C112 121.7(13) . . ? C113 C114 C115 119.8(13) . . ? C116 C115 C114 120.9(13) . . ? C115 C116 C111 119.6(12) . . ? C126 C121 C122 114.4(11) . . ? C126 C121 P4 125.3(9) . . ? C122 C121 P4 120.2(9) . . ? C123 C122 C121 125.0(12) . . ? C122 C123 C124 117.6(13) . . ? C125 C124 C123 118.1(12) . . ? C124 C125 C126 121.2(12) . . ? C121 C126 C125 123.3(12) . . ? C132 C131 N5 126.1(12) . . ? C132 C131 P5 122.4(10) . . ? N5 C131 P5 111.5(10) . . ? C131 C132 C133 117.4(13) . . ? C134 C133 C132 117.4(14) . . ? C135 C134 C133 117.9(12) . . ? C135 C134 C136 121.4(15) . . ? C133 C134 C136 120.7(15) . . ? N5 C135 C134 125.8(14) . . ? C146 C141 C142 115.6(11) . . ? C146 C141 P5 123.5(8) . . ? C142 C141 P5 120.9(9) . . ? C143 C142 C141 121.9(12) . . ? C142 C143 C144 120.3(12) . . ? C143 C144 C145 120.7(13) . . ? C146 C145 C144 117.8(12) . . ? C145 C146 C141 123.6(11) . . ? C152 C151 C156 119.6(10) . . ? C152 C151 P5 117.8(8) . . ? C156 C151 P5 122.6(9) . . ? C151 C152 C153 121.6(11) . . ? C152 C153 C154 117.8(13) . . ? C155 C154 C153 119.9(12) . . ? C154 C155 C156 122.1(11) . . ? C151 C156 C155 118.9(11) . . ? C162 C161 N6 122.1(10) . . ? C162 C161 P6 124.5(10) . . ? N6 C161 P6 113.4(9) . . ? C163 C162 C161 117.1(13) . . ? C162 C163 C164 122.2(13) . . ? C165 C164 C163 114.0(11) . . ? C165 C164 C166 127.3(14) . . ? C163 C164 C166 118.4(14) . . ? C164 C165 N6 127.5(14) . . ? C176 C171 C172 118.0(10) . . ? C176 C171 P6 121.2(10) . . ? C172 C171 P6 120.5(9) . . ? C173 C172 C171 120.2(13) . . ? C172 C173 C174 119.8(16) . . ? C175 C174 C173 120.1(13) . . ? C174 C175 C176 119.3(12) . . ? C171 C176 C175 122.1(13) . . ? C186 C181 C182 116.9(13) . . ? C186 C181 P6 120.6(10) . . ? C182 C181 P6 122.4(11) . . ? C181 C182 C183 122.8(15) . . ? C184 C183 C182 118.0(16) . . ? C183 C184 C185 125.3(16) . . ? C184 C185 C186 115.1(16) . . ? C181 C186 C185 121.7(14) . . ? N7 C191 C192 122.6(14) . . ? N7 C191 P7 112.8(10) . . ? C192 C191 P7 124.4(12) . . ? C191 C192 C193 119.0(15) . . ? C194 C193 C192 117.6(16) . . ? C193 C194 C195 119.0(17) . . ? C193 C194 C196 123(2) . . ? C195 C194 C196 118.1(18) . . ? C194 C195 N7 125.3(16) . . ? C202 C201 C206 118.2(12) . . ? C202 C201 P7 120.8(10) . . ? C206 C201 P7 120.9(9) . . ? C201 C202 C203 119.9(14) . . ? C204 C203 C202 121.9(16) . . ? C203 C204 C205 119.2(16) . . ? C206 C205 C204 118.3(14) . . ? C205 C206 C201 122.1(12) . . ? C216 C211 C212 120.8(11) . . ? C216 C211 P7 121.2(10) . . ? C212 C211 P7 117.9(9) . . ? C213 C212 C211 119.0(12) . . ? C214 C213 C212 120.4(13) . . ? C213 C214 C215 122.2(14) . . ? C214 C215 C216 120.2(13) . . ? C211 C216 C215 117.4(11) . . ? N8 C221 C222 123.7(11) . . ? N8 C221 P8 117.6(9) . . ? C222 C221 P8 118.6(9) . . ? C223 C222 C221 116.2(11) . . ? C222 C223 C224 121.8(12) . . ? C225 C224 C223 114.9(12) . . ? C225 C224 C226 123.6(13) . . ? C223 C224 C226 121.4(12) . . ? N8 C225 C224 125.5(12) . . ? C232 C231 C236 117.6(13) . . ? C232 C231 P8 124.5(13) . . ? C236 C231 P8 117.9(11) . . ? C231 C232 C233 122.2(18) . . ? C234 C233 C232 116.7(19) . . ? C235 C234 C233 123.3(17) . . ? C234 C235 C236 118.2(17) . . ? C231 C236 C235 121.9(15) . . ? C246 C241 C242 113.7(13) . . ? C246 C241 P8 126.4(12) . . ? C242 C241 P8 119.9(10) . . ? C243 C242 C241 125.0(15) . . ? C242 C243 C244 120.0(19) . . ? C245 C244 C243 118(2) . . ? C244 C245 C246 124(2) . . ? C241 C246 C245 119.2(17) . . ? N9 C251 C252 124.4(11) . . ? N9 C251 P9 119.0(10) . . ? C252 C251 P9 116.5(9) . . ? C251 C252 C253 117.9(12) . . ? C254 C253 C252 121.7(14) . . ? C253 C254 C255 113.6(12) . . ? C253 C254 C256 123.8(14) . . ? C255 C254 C256 122.5(14) . . ? N9 C255 C254 127.4(13) . . ? C266 C261 C262 118.6(11) . . ? C266 C261 P9 122.6(8) . . ? C262 C261 P9 118.8(9) . . ? C263 C262 C261 118.3(13) . . ? C262 C263 C264 123.1(13) . . ? C265 C264 C263 118.8(14) . . ? C264 C265 C266 119.8(13) . . ? C261 C266 C265 121.3(11) . . ? C272 C271 C276 117.2(10) . . ? C272 C271 P9 124.1(9) . . ? C276 C271 P9 118.6(8) . . ? C271 C272 C273 121.1(11) . . ? C274 C273 C272 119.4(11) . . ? C275 C274 C273 120.6(11) . . ? C274 C275 C276 119.6(12) . . ? C271 C276 C275 122.0(10) . . ? N10 C281 C282 123.7(10) . . ? N10 C281 P10 117.2(8) . . ? C282 C281 P10 119.1(9) . . ? C281 C282 C283 116.4(12) . . ? C284 C283 C282 120.4(13) . . ? C283 C284 C285 117.9(11) . . ? C283 C284 C286 120.7(14) . . ? C285 C284 C286 121.4(14) . . ? N10 C285 C284 124.3(12) . . ? C296 C291 C292 117.0(10) . . ? C296 C291 P10 117.6(8) . . ? C292 C291 P10 125.2(8) . . ? C293 C292 C291 120.7(11) . . ? C294 C293 C292 121.4(11) . . ? C293 C294 C295 120.4(11) . . ? C296 C295 C294 117.4(11) . . ? C295 C296 C291 122.9(10) . . ? C306 C301 C302 117.0(11) . . ? C306 C301 P10 123.9(9) . . ? C302 C301 P10 119.0(9) . . ? C303 C302 C301 120.3(12) . . ? C304 C303 C302 120.4(13) . . ? C305 C304 C303 119.4(14) . . ? C304 C305 C306 121.3(13) . . ? C301 C306 C305 121.5(11) . . ? N11 C311 C312 121.3(11) . . ? N11 C311 P11 117.4(8) . . ? C312 C311 P11 120.7(10) . . ? C313 C312 C311 120.6(13) . . ? C312 C313 C314 119.2(12) . . ? C315 C314 C313 114.4(13) . . ? C315 C314 C316 121.7(14) . . ? C313 C314 C316 123.7(12) . . ? C314 C315 N11 128.5(13) . . ? C322 C321 C326 116.2(11) . . ? C322 C321 P11 124.1(10) . . ? C326 C321 P11 119.7(9) . . ? C323 C322 C321 124.4(15) . . ? C322 C323 C324 120.0(15) . . ? C325 C324 C323 119.2(14) . . ? C324 C325 C326 119.3(14) . . ? C321 C326 C325 120.5(12) . . ? C336 C331 C332 118.2(11) . . ? C336 C331 P11 124.8(10) . . ? C332 C331 P11 117.0(9) . . ? C333 C332 C331 119.3(11) . . ? C332 C333 C334 120.0(13) . . ? C335 C334 C333 122.0(13) . . ? C334 C335 C336 117.7(13) . . ? C331 C336 C335 122.6(12) . . ? N12 C341 C342 117.5(12) . . ? N12 C341 P12 114.4(9) . . ? C342 C341 P12 128.0(10) . . ? C343 C342 C341 122.8(13) . . ? C344 C343 C342 119.4(13) . . ? C343 C344 C345 119.5(13) . . ? C343 C344 C346 122.0(14) . . ? C345 C344 C346 118.4(15) . . ? N12 C345 C344 121.7(13) . . ? C352 C351 C356 116.5(11) . . ? C352 C351 P12 120.0(8) . . ? C356 C351 P12 123.5(9) . . ? C353 C352 C351 122.5(11) . . ? C352 C353 C354 120.1(12) . . ? C355 C354 C353 118.1(13) . . ? C354 C355 C356 122.7(14) . . ? C355 C356 C351 119.9(13) . . ? C362 C361 C366 120.0(11) . . ? C362 C361 P12 120.6(10) . . ? C366 C361 P12 119.4(9) . . ? C361 C362 C363 118.7(12) . . ? C364 C363 C362 120.1(12) . . ? C363 C364 C365 121.3(11) . . ? C366 C365 C364 118.3(13) . . ? C365 C366 C361 121.3(13) . . ? C15 N1 C11 118.2(13) . . ? C41 N2 C45 119.3(12) . . ? C75 N3 C71 115.6(10) . . ? C101 N4 C105 118.1(10) . . ? C135 N5 C131 115.1(13) . . ? C165 N6 C161 117.0(12) . . ? C191 N7 C195 116.1(13) . . ? C221 N8 C225 117.8(10) . . ? C251 N9 C255 114.8(12) . . ? C281 N10 C285 117.2(10) . . ? C311 N11 C315 115.8(10) . . ? C345 N12 C341 119.0(12) . . ? Cl1 C1S Cl2 108.1(10) . . ? Cl3' C2S Cl4 59.8(9) . . ? Cl3' C2S Cl4' 94.5(10) . . ? Cl4 C2S Cl4' 34.9(5) . . ? Cl3' C2S Cl3 31.2(6) . . ? Cl4 C2S Cl3 90.9(9) . . ? Cl4' C2S Cl3 125.7(11) . . ? Cl3' Cl3 C2S 66.1(9) . . ? Cl4' Cl4 Cl3' 132.9(9) . . ? Cl4' Cl4 C2S 74.7(7) . . ? Cl3' Cl4 C2S 58.8(6) . . ? Cl3 Cl3' C2S 82.7(10) . . ? Cl3 Cl3' Cl4 143.8(13) . . ? C2S Cl3' Cl4 61.4(7) . . ? Cl4 Cl4' C2S 70.3(8) . . ? F2 B1 F4 117.0(18) . . ? F2 B1 F1 109.2(18) . . ? F4 B1 F1 112(2) . . ? F2 B1 F3 109(2) . . ? F4 B1 F3 104.6(17) . . ? F1 B1 F3 104.0(16) . . ? F7 B2 F6 125(2) . . ? F7 B2 F8 109.4(19) . . ? F6 B2 F8 112(2) . . ? F7 B2 F5 98.2(18) . . ? F6 B2 F5 103.0(17) . . ? F8 B2 F5 106(2) . . ? F10 B3 F11 116.6(18) . . ? F10 B3 F12 110.7(16) . . ? F11 B3 F12 107.1(15) . . ? F10 B3 F9 108.0(16) . . ? F11 B3 F9 108.1(16) . . ? F12 B3 F9 105.7(16) . . ? F14 B4 F16 120.5(17) . . ? F14 B4 F13 106.2(15) . . ? F16 B4 F13 109.5(15) . . ? F14 B4 F15 107.6(15) . . ? F16 B4 F15 107.2(15) . . ? F13 B4 F15 104.7(15) . . ? C12S O1S C14S 130(3) . . ? O1S C12S C11S 113(3) . . ? O1S C14S C13S 155(3) . . ? C22S O2S C24S 105(2) . . ? O2S C22S C21S 130.4(18) . . ? O2S C24S C23S 145.1(18) . . ? C34S O3S C32S 98.5(12) . . ? O3S C32S C31S 102.3(10) . . ? C33S C33S C34S 155(3) 2_655 . ? O3S C34S C33S 89.3(10) . . ? _diffrn_measured_fraction_theta_max 0.873 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.773 _refine_diff_density_min -2.241 _refine_diff_density_rms 0.205 #=====================================END data_3 _database_code_depnum_ccdc_archive 'CCDC 774580' #TrackingRef 'jjh6.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C115 H108 Au6 B4 Cl12 Cu2 F16 N6 P6' _chemical_formula_weight 3841.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.7378(3) _cell_length_b 24.8385(7) _cell_length_c 16.3084(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.3012(19) _cell_angle_gamma 90.00 _cell_volume 6357.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block-like _exptl_crystal_colour red _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.007 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3660 _exptl_absorpt_coefficient_mu 7.623 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1700 _exptl_absorpt_correction_T_max 0.3407 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Gemini S Ultra' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 72151 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0738 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 30.67 _reflns_number_total 17626 _reflns_number_gt 11678 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD, Oxford Diffraction Ltd.' _computing_cell_refinement 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_data_reduction 'CrysAlis RED, Oxford Diffraction Ltd.' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17626 _refine_ls_number_parameters 709 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0759 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.1080 _refine_ls_wR_factor_gt 0.1018 _refine_ls_goodness_of_fit_ref 0.970 _refine_ls_restrained_S_all 0.971 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.538355(14) -0.061547(10) -0.078166(15) 0.02000(6) Uani 1 1 d . . . Au2 Au 0.424474(15) -0.058017(10) 0.056495(14) 0.02068(6) Uani 1 1 d . . . Au3 Au 0.392074(14) 0.015405(10) -0.082221(15) 0.02012(6) Uani 1 1 d . . . Cu1 Cu 0.36399(4) -0.09696(3) -0.11001(4) 0.01410(15) Uani 1 1 d . . . C1 C 0.5000 0.0000 0.0000 0.0159(18) Uani 1 2 d S . . P1 P 0.57027(10) -0.12156(7) -0.17572(11) 0.0241(4) Uani 1 1 d . . . P2 P 0.33974(11) -0.12462(7) 0.09908(11) 0.0234(4) Uani 1 1 d . . . P3 P 0.26480(10) 0.03022(7) -0.15365(10) 0.0215(4) Uani 1 1 d . . . N1 N 0.4050(4) -0.1068(2) -0.2333(3) 0.0282(13) Uani 1 1 d . . . N2 N 0.3614(4) -0.1722(2) -0.0481(4) 0.0292(13) Uani 1 1 d . . . N3 N 0.2279(3) -0.0756(2) -0.1287(3) 0.0226(12) Uani 1 1 d . . . C111 C 0.4857(4) -0.1160(3) -0.2570(4) 0.0256(15) Uani 1 1 d . . . C112 C 0.5016(5) -0.1219(3) -0.3392(4) 0.0356(18) Uani 1 1 d . . . H11A H 0.5579 -0.1284 -0.3541 0.043 Uiso 1 1 calc R . . C113 C 0.4355(5) -0.1183(4) -0.3984(5) 0.047(2) Uani 1 1 d . . . H11B H 0.4463 -0.1223 -0.4547 0.056 Uiso 1 1 calc R . . C114 C 0.3525(6) -0.1089(4) -0.3773(5) 0.049(2) Uani 1 1 d . . . C115 C 0.3433(5) -0.1032(3) -0.2923(5) 0.0379(19) Uani 1 1 d . . . H11C H 0.2876 -0.0962 -0.2762 0.045 Uiso 1 1 calc R . . C116 C 0.2785(6) -0.1064(5) -0.4409(6) 0.074(3) Uani 1 1 d . . . H11D H 0.2991 -0.1110 -0.4957 0.111 Uiso 1 1 calc R . . H11E H 0.2502 -0.0714 -0.4378 0.111 Uiso 1 1 calc R . . H11F H 0.2380 -0.1351 -0.4306 0.111 Uiso 1 1 calc R . . C121 C 0.5753(5) -0.1925(3) -0.1505(5) 0.0319(16) Uani 1 1 d . . . C122 C 0.5645(5) -0.2314(3) -0.2115(6) 0.044(2) Uani 1 1 d . . . H12A H 0.5500 -0.2209 -0.2669 0.053 Uiso 1 1 calc R . . C123 C 0.5748(6) -0.2853(4) -0.1920(7) 0.057(3) Uani 1 1 d . . . H12B H 0.5690 -0.3120 -0.2337 0.068 Uiso 1 1 calc R . . C124 C 0.5935(7) -0.2996(4) -0.1109(8) 0.067(3) Uani 1 1 d . . . H12C H 0.6015 -0.3365 -0.0968 0.080 Uiso 1 1 calc R . . C125 C 0.6006(8) -0.2615(4) -0.0512(7) 0.072(3) Uani 1 1 d . . . H12D H 0.6102 -0.2722 0.0047 0.087 Uiso 1 1 calc R . . C126 C 0.5941(6) -0.2079(4) -0.0703(6) 0.050(2) Uani 1 1 d . . . H12E H 0.6025 -0.1815 -0.0284 0.060 Uiso 1 1 calc R . . C131 C 0.6713(4) -0.1070(3) -0.2184(4) 0.0318(17) Uani 1 1 d . . . C132 C 0.7012(5) -0.0553(3) -0.2126(5) 0.047(2) Uani 1 1 d . . . H13A H 0.6689 -0.0283 -0.1878 0.056 Uiso 1 1 calc R . . C133 C 0.7779(7) -0.0423(4) -0.2428(7) 0.066(3) Uani 1 1 d . . . H13B H 0.7977 -0.0062 -0.2394 0.079 Uiso 1 1 calc R . . C134 C 0.8262(6) -0.0806(4) -0.2774(6) 0.062(3) Uani 1 1 d . . . H13C H 0.8795 -0.0716 -0.2975 0.074 Uiso 1 1 calc R . . C135 C 0.7957(6) -0.1322(4) -0.2823(6) 0.057(3) Uani 1 1 d . . . H13D H 0.8281 -0.1594 -0.3065 0.068 Uiso 1 1 calc R . . C136 C 0.7203(5) -0.1449(4) -0.2532(6) 0.046(2) Uani 1 1 d . . . H13E H 0.7007 -0.1811 -0.2569 0.055 Uiso 1 1 calc R . . C211 C 0.3530(4) -0.1839(3) 0.0338(5) 0.0294(16) Uani 1 1 d . . . C212 C 0.3521(5) -0.2354(3) 0.0634(5) 0.0395(19) Uani 1 1 d . . . H21A H 0.3483 -0.2420 0.1204 0.047 Uiso 1 1 calc R . . C213 C 0.3567(5) -0.2774(3) 0.0086(6) 0.048(2) Uani 1 1 d . . . H21B H 0.3559 -0.3134 0.0280 0.057 Uiso 1 1 calc R . . C214 C 0.3626(5) -0.2676(3) -0.0738(5) 0.042(2) Uani 1 1 d . . . C215 C 0.3656(5) -0.2146(3) -0.0973(5) 0.0366(18) Uani 1 1 d . . . H21C H 0.3713 -0.2076 -0.1539 0.044 Uiso 1 1 calc R . . C216 C 0.3635(7) -0.3126(4) -0.1358(7) 0.068(3) Uani 1 1 d . . . H21D H 0.3712 -0.2976 -0.1903 0.102 Uiso 1 1 calc R . . H21E H 0.3094 -0.3322 -0.1373 0.102 Uiso 1 1 calc R . . H21F H 0.4105 -0.3373 -0.1201 0.102 Uiso 1 1 calc R . . C221 C 0.3595(4) -0.1491(3) 0.2038(4) 0.0294(16) Uani 1 1 d . . . C222 C 0.4405(6) -0.1595(4) 0.2333(6) 0.058(3) Uani 1 1 d . . . H22A H 0.4856 -0.1525 0.1992 0.070 Uiso 1 1 calc R . . C223 C 0.4600(7) -0.1801(5) 0.3111(6) 0.067(3) Uani 1 1 d . . . H22B H 0.5174 -0.1883 0.3287 0.081 Uiso 1 1 calc R . . C224 C 0.3992(7) -0.1883(4) 0.3610(6) 0.062(3) Uani 1 1 d . . . H22C H 0.4123 -0.2021 0.4148 0.074 Uiso 1 1 calc R . . C225 C 0.3163(8) -0.1763(8) 0.3337(7) 0.126(7) Uani 1 1 d . . . H22D H 0.2720 -0.1825 0.3690 0.151 Uiso 1 1 calc R . . C226 C 0.2966(6) -0.1556(6) 0.2565(6) 0.084(4) Uani 1 1 d . . . H22E H 0.2395 -0.1459 0.2398 0.100 Uiso 1 1 calc R . . C231 C 0.2269(4) -0.1094(3) 0.0862(4) 0.0250(15) Uani 1 1 d . . . C232 C 0.1655(4) -0.1503(3) 0.0822(4) 0.0317(17) Uani 1 1 d . . . H23A H 0.1831 -0.1868 0.0864 0.038 Uiso 1 1 calc R . . C233 C 0.0809(5) -0.1382(3) 0.0725(5) 0.0368(19) Uani 1 1 d . . . H23B H 0.0398 -0.1664 0.0703 0.044 Uiso 1 1 calc R . . C234 C 0.0546(5) -0.0853(4) 0.0658(5) 0.041(2) Uani 1 1 d . . . H23C H -0.0044 -0.0769 0.0587 0.049 Uiso 1 1 calc R . . C235 C 0.1136(5) -0.0452(4) 0.0694(5) 0.043(2) Uani 1 1 d . . . H23D H 0.0950 -0.0088 0.0658 0.051 Uiso 1 1 calc R . . C236 C 0.2001(5) -0.0561(3) 0.0781(4) 0.0337(18) Uani 1 1 d . . . H23E H 0.2406 -0.0277 0.0786 0.040 Uiso 1 1 calc R . . C311 C 0.1934(4) -0.0268(3) -0.1425(4) 0.0228(14) Uani 1 1 d . . . C312 C 0.1059(4) -0.0193(3) -0.1536(5) 0.0303(16) Uani 1 1 d . . . H31A H 0.0831 0.0158 -0.1614 0.036 Uiso 1 1 calc R . . C313 C 0.0533(5) -0.0625(3) -0.1531(5) 0.0371(18) Uani 1 1 d . . . H31B H -0.0066 -0.0576 -0.1623 0.045 Uiso 1 1 calc R . . C314 C 0.0862(4) -0.1137(3) -0.1394(4) 0.0282(15) Uani 1 1 d . . . C315 C 0.1743(4) -0.1172(3) -0.1279(4) 0.0265(15) Uani 1 1 d . . . H31C H 0.1984 -0.1520 -0.1187 0.032 Uiso 1 1 calc R . . C316 C 0.0301(5) -0.1626(3) -0.1406(5) 0.041(2) Uani 1 1 d . . . H31D H 0.0653 -0.1948 -0.1301 0.061 Uiso 1 1 calc R . . H31E H -0.0013 -0.1658 -0.1946 0.061 Uiso 1 1 calc R . . H31F H -0.0103 -0.1593 -0.0980 0.061 Uiso 1 1 calc R . . C321 C 0.2622(4) 0.0430(3) -0.2632(4) 0.0262(15) Uani 1 1 d . . . C322 C 0.3211(6) 0.0786(4) -0.2916(5) 0.052(2) Uani 1 1 d . . . H32A H 0.3634 0.0942 -0.2544 0.062 Uiso 1 1 calc R . . C323 C 0.3179(8) 0.0914(5) -0.3744(7) 0.069(3) Uani 1 1 d . . . H32B H 0.3579 0.1163 -0.3935 0.083 Uiso 1 1 calc R . . C324 C 0.2594(8) 0.0694(5) -0.4280(6) 0.068(3) Uani 1 1 d . . . H32C H 0.2586 0.0785 -0.4846 0.081 Uiso 1 1 calc R . . C325 C 0.2015(7) 0.0343(4) -0.4026(5) 0.056(3) Uani 1 1 d . . . H32D H 0.1601 0.0188 -0.4411 0.068 Uiso 1 1 calc R . . C326 C 0.2026(6) 0.0208(4) -0.3196(5) 0.045(2) Uani 1 1 d . . . H32E H 0.1619 -0.0040 -0.3017 0.054 Uiso 1 1 calc R . . C331 C 0.2113(4) 0.0871(3) -0.1094(4) 0.0258(15) Uani 1 1 d . . . C332 C 0.2217(5) 0.0953(3) -0.0240(4) 0.0338(17) Uani 1 1 d . . . H33A H 0.2543 0.0703 0.0094 0.041 Uiso 1 1 calc R . . C333 C 0.1862(5) 0.1381(4) 0.0116(5) 0.044(2) Uani 1 1 d . . . H33B H 0.1927 0.1423 0.0696 0.053 Uiso 1 1 calc R . . C334 C 0.1414(5) 0.1750(3) -0.0352(6) 0.044(2) Uani 1 1 d . . . H33C H 0.1172 0.2052 -0.0099 0.053 Uiso 1 1 calc R . . C335 C 0.1308(5) 0.1688(3) -0.1199(5) 0.0372(19) Uani 1 1 d . . . H33D H 0.0996 0.1947 -0.1527 0.045 Uiso 1 1 calc R . . C336 C 0.1662(4) 0.1247(3) -0.1561(5) 0.0297(16) Uani 1 1 d . . . H33E H 0.1591 0.1204 -0.2140 0.036 Uiso 1 1 calc R . . B1 B 0.9833(5) 0.1155(3) 0.3977(5) 0.044(2) Uani 1 1 d D . . F1 F 1.0119(4) 0.1559(2) 0.3519(4) 0.0749(18) Uani 1 1 d D . . F2 F 1.0514(5) 0.0952(3) 0.4477(5) 0.104(2) Uani 1 1 d D . . F3 F 0.9261(5) 0.1333(3) 0.4467(5) 0.111(3) Uani 1 1 d D . . F4 F 0.9563(6) 0.0746(3) 0.3494(4) 0.110(3) Uani 1 1 d D . . B2 B 0.5994(6) -0.2106(4) -0.4844(6) 0.044(2) Uani 1 1 d . . . F5 F 0.6397(4) -0.2334(2) -0.5480(4) 0.0751(18) Uani 1 1 d . . . F6 F 0.5238(4) -0.2368(2) -0.4763(4) 0.0745(18) Uani 1 1 d . . . F7 F 0.6502(4) -0.2162(3) -0.4129(4) 0.0759(17) Uani 1 1 d . . . F8 F 0.5826(4) -0.1570(2) -0.4994(3) 0.0604(15) Uani 1 1 d . . . C1S C 0.9537(6) 0.0445(4) 0.6185(6) 0.056(2) Uiso 1 1 d . . . H1SA H 0.9813 0.0670 0.5781 0.067 Uiso 1 1 calc R . . H1SB H 0.9765 0.0074 0.6156 0.067 Uiso 1 1 calc R . . Cl1 Cl 0.8428(2) 0.04398(14) 0.5958(2) 0.0874(9) Uiso 1 1 d . . . Cl2 Cl 0.97534(19) 0.07066(12) 0.71842(18) 0.0724(7) Uiso 1 1 d . . . C2S C 0.4780(11) -0.0353(7) -0.6143(10) 0.122(5) Uiso 1 1 d . . . H2SA H 0.4713 -0.0744 -0.6050 0.146 Uiso 1 1 calc R . . H2SB H 0.5326 -0.0238 -0.5857 0.146 Uiso 1 1 calc R . . Cl3 Cl 0.3963(3) -0.00165(17) -0.5750(3) 0.1141(13) Uiso 1 1 d . . . Cl4 Cl 0.4802(2) -0.02253(13) -0.7240(2) 0.0857(9) Uiso 1 1 d . . . C3S C 0.6373(9) -0.2510(5) 0.2109(8) 0.106(5) Uiso 1 1 d D . . H3SA H 0.6308 -0.2399 0.2684 0.128 Uiso 1 1 calc R . . H3SB H 0.5881 -0.2741 0.1929 0.128 Uiso 1 1 calc R . . Cl5 Cl 0.6373(2) -0.19263(13) 0.1472(2) 0.0841(9) Uiso 1 1 d D . . Cl6 Cl 0.7284(4) -0.2867(2) 0.2068(3) 0.1569(18) Uiso 1 1 d 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 0.01572(11) 0.02342(14) 0.02099(13) -0.00449(10) 0.00211(8) 0.00047(10) Au2 0.01843(12) 0.02525(14) 0.01873(13) -0.00103(10) 0.00381(8) -0.00520(10) Au3 0.01609(11) 0.02257(14) 0.02121(13) -0.00037(10) -0.00190(8) 0.00066(10) Cu1 0.0114(3) 0.0161(4) 0.0148(4) -0.0008(3) 0.0009(2) 0.0003(3) C1 0.012(4) 0.015(4) 0.021(5) 0.006(3) 0.003(3) 0.005(3) P1 0.0180(8) 0.0267(10) 0.0276(9) -0.0081(7) 0.0022(6) 0.0016(7) P2 0.0212(8) 0.0266(10) 0.0230(9) -0.0005(7) 0.0048(6) -0.0061(7) P3 0.0183(8) 0.0267(10) 0.0190(9) 0.0028(7) -0.0013(6) 0.0024(7) N1 0.022(3) 0.032(3) 0.030(3) -0.004(3) -0.002(2) -0.002(3) N2 0.024(3) 0.031(3) 0.033(3) -0.010(3) 0.005(2) -0.005(3) N3 0.027(3) 0.020(3) 0.021(3) 0.001(2) 0.006(2) -0.001(2) C111 0.026(3) 0.022(4) 0.027(4) -0.003(3) -0.007(3) -0.004(3) C112 0.035(4) 0.046(5) 0.026(4) -0.010(3) 0.005(3) 0.004(4) C113 0.047(5) 0.071(6) 0.022(4) -0.007(4) 0.004(3) 0.007(5) C114 0.042(5) 0.063(6) 0.041(5) -0.010(4) -0.010(4) 0.005(4) C115 0.028(4) 0.052(5) 0.033(4) -0.003(4) 0.002(3) 0.007(4) C116 0.045(6) 0.134(11) 0.041(6) -0.001(6) -0.009(4) 0.016(6) C121 0.028(4) 0.029(4) 0.038(4) -0.006(3) 0.002(3) 0.002(3) C122 0.042(5) 0.030(5) 0.059(6) -0.006(4) -0.004(4) 0.001(4) C123 0.055(6) 0.030(5) 0.085(8) -0.011(5) 0.000(5) 0.001(4) C124 0.070(7) 0.024(5) 0.106(10) 0.008(6) -0.004(6) 0.005(5) C125 0.107(10) 0.036(6) 0.072(8) 0.010(5) -0.008(6) 0.007(6) C126 0.053(6) 0.042(6) 0.053(6) 0.005(4) -0.006(4) 0.002(4) C131 0.026(3) 0.044(5) 0.026(4) -0.016(3) 0.003(3) -0.003(3) C132 0.043(5) 0.044(5) 0.057(6) -0.020(4) 0.028(4) -0.012(4) C133 0.066(7) 0.056(6) 0.080(8) -0.015(6) 0.036(6) -0.027(5) C134 0.048(5) 0.088(8) 0.055(6) -0.036(5) 0.033(5) -0.029(5) C135 0.040(5) 0.069(7) 0.064(6) -0.020(5) 0.018(4) -0.001(5) C136 0.029(4) 0.044(5) 0.066(6) -0.010(4) 0.013(4) -0.002(4) C211 0.027(4) 0.021(4) 0.041(4) -0.003(3) 0.008(3) -0.001(3) C212 0.044(5) 0.032(5) 0.043(5) 0.001(4) 0.005(4) -0.006(4) C213 0.048(5) 0.030(5) 0.066(6) -0.008(4) 0.005(4) -0.005(4) C214 0.031(4) 0.037(5) 0.058(6) -0.018(4) 0.008(4) -0.007(4) C215 0.029(4) 0.047(5) 0.035(4) -0.008(4) 0.009(3) -0.001(4) C216 0.078(8) 0.048(6) 0.081(8) -0.036(6) 0.024(6) -0.013(5) C221 0.029(4) 0.035(4) 0.024(4) 0.000(3) -0.001(3) -0.010(3) C222 0.042(5) 0.085(8) 0.049(6) 0.030(5) 0.008(4) 0.011(5) C223 0.058(6) 0.085(8) 0.056(7) 0.017(6) -0.016(5) 0.018(6) C224 0.073(7) 0.077(7) 0.033(5) 0.024(5) -0.011(5) -0.017(6) C225 0.058(7) 0.27(2) 0.052(7) 0.071(10) -0.006(6) -0.043(10) C226 0.037(5) 0.178(13) 0.035(5) 0.030(7) 0.000(4) -0.016(7) C231 0.031(4) 0.032(4) 0.014(3) -0.003(3) 0.010(3) -0.005(3) C232 0.030(4) 0.037(4) 0.029(4) 0.003(3) 0.005(3) -0.007(3) C233 0.022(3) 0.052(5) 0.037(4) -0.001(4) 0.005(3) -0.007(4) C234 0.030(4) 0.062(6) 0.032(4) -0.004(4) 0.008(3) 0.003(4) C235 0.041(5) 0.041(5) 0.047(5) -0.007(4) 0.010(4) 0.005(4) C236 0.032(4) 0.038(5) 0.034(4) -0.007(3) 0.013(3) -0.003(3) C311 0.029(3) 0.013(3) 0.027(4) 0.004(3) 0.006(3) 0.008(3) C312 0.025(3) 0.024(4) 0.041(4) 0.002(3) 0.001(3) 0.000(3) C313 0.023(4) 0.046(5) 0.041(5) -0.004(4) -0.004(3) 0.003(3) C314 0.029(4) 0.031(4) 0.024(4) -0.006(3) -0.001(3) -0.008(3) C315 0.032(4) 0.025(4) 0.023(4) 0.002(3) 0.004(3) 0.000(3) C316 0.034(4) 0.043(5) 0.046(5) 0.003(4) 0.005(3) -0.012(4) C321 0.025(3) 0.034(4) 0.019(3) 0.005(3) 0.000(3) 0.008(3) C322 0.048(5) 0.066(6) 0.041(5) 0.010(4) 0.007(4) -0.012(5) C323 0.077(8) 0.080(8) 0.053(7) 0.027(6) 0.024(6) 0.001(6) C324 0.098(9) 0.079(8) 0.027(5) 0.019(5) 0.009(5) 0.016(7) C325 0.077(7) 0.072(7) 0.019(4) -0.003(4) -0.008(4) 0.017(6) C326 0.050(5) 0.059(6) 0.027(4) 0.004(4) -0.004(3) 0.002(4) C331 0.019(3) 0.022(4) 0.037(4) 0.005(3) 0.003(3) 0.003(3) C332 0.031(4) 0.047(5) 0.024(4) -0.002(3) 0.003(3) 0.008(3) C333 0.032(4) 0.058(6) 0.043(5) -0.020(4) 0.005(3) 0.005(4) C334 0.030(4) 0.039(5) 0.064(6) -0.021(4) 0.008(4) -0.001(4) C335 0.030(4) 0.028(4) 0.054(5) 0.008(4) 0.008(3) 0.007(3) C336 0.027(4) 0.026(4) 0.036(4) 0.004(3) 0.005(3) 0.002(3) B1 0.046(6) 0.046(6) 0.040(6) -0.007(5) 0.004(4) -0.003(5) F1 0.074(4) 0.080(4) 0.071(4) 0.026(3) 0.007(3) -0.006(3) F2 0.085(5) 0.119(6) 0.103(6) 0.031(5) -0.022(4) 0.008(5) F3 0.095(5) 0.126(6) 0.120(6) -0.038(5) 0.065(5) -0.008(5) F4 0.167(8) 0.076(5) 0.084(5) -0.033(4) -0.018(5) -0.023(5) B2 0.042(5) 0.043(6) 0.047(6) -0.003(5) 0.004(4) 0.003(5) F5 0.071(4) 0.079(4) 0.077(4) -0.040(3) 0.016(3) 0.004(3) F6 0.052(4) 0.063(4) 0.109(5) 0.007(3) 0.009(3) -0.010(3) F7 0.081(4) 0.073(4) 0.070(4) -0.021(3) -0.021(3) 0.014(3) F8 0.073(4) 0.048(3) 0.064(4) 0.010(3) 0.029(3) -0.001(3) _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 2.1076(2) . ? Au1 P1 2.2639(17) . ? Au1 Cu1 2.8914(7) . ? Au1 Au2 2.9382(3) . ? Au1 Au3 2.9874(3) 3_655 ? Au1 Au3 2.9891(3) . ? Au1 Au2 3.0423(4) 3_655 ? Au2 C1 2.1219(2) . ? Au2 P2 2.2664(17) . ? Au2 Au3 2.9207(4) . ? Au2 Cu1 2.9712(7) . ? Au2 Au1 3.0423(4) 3_655 ? Au2 Au3 3.0741(3) 3_655 ? Au3 C1 2.1184(2) . ? Au3 P3 2.2703(17) . ? Au3 Cu1 2.8567(8) . ? Au3 Au1 2.9874(3) 3_655 ? Au3 Au2 3.0741(3) 3_655 ? Cu1 N2 2.127(6) . ? Cu1 N1 2.171(6) . ? Cu1 N3 2.206(6) . ? C1 Au1 2.1076(2) 3_655 ? C1 Au3 2.1184(2) 3_655 ? C1 Au2 2.1219(2) 3_655 ? P1 C121 1.810(8) . ? P1 C111 1.812(7) . ? P1 C131 1.819(7) . ? P2 C231 1.812(7) . ? P2 C221 1.818(7) . ? P2 C211 1.838(7) . ? P3 C321 1.813(7) . ? P3 C331 1.822(7) . ? P3 C311 1.825(7) . ? N1 C115 1.318(9) . ? N1 C111 1.375(8) . ? N2 C215 1.329(9) . ? N2 C211 1.382(9) . ? N3 C315 1.335(8) . ? N3 C311 1.339(8) . ? C111 C112 1.389(9) . ? C112 C113 1.368(11) . ? C113 C114 1.395(11) . ? C114 C115 1.412(11) . ? C114 C116 1.501(12) . ? C121 C126 1.373(11) . ? C121 C122 1.387(11) . ? C122 C123 1.384(12) . ? C123 C124 1.380(14) . ? C124 C125 1.357(14) . ? C125 C126 1.371(13) . ? C131 C136 1.366(10) . ? C131 C132 1.369(11) . ? C132 C133 1.376(11) . ? C133 C134 1.365(13) . ? C134 C135 1.368(13) . ? C135 C136 1.350(11) . ? C211 C212 1.366(10) . ? C212 C213 1.378(11) . ? C213 C214 1.377(12) . ? C214 C215 1.371(12) . ? C214 C216 1.509(11) . ? C221 C222 1.353(11) . ? C221 C226 1.369(10) . ? C222 C223 1.381(12) . ? C223 C224 1.318(13) . ? C224 C225 1.379(15) . ? C225 C226 1.373(14) . ? C231 C236 1.393(10) . ? C231 C232 1.399(9) . ? C232 C233 1.363(10) . ? C233 C234 1.379(12) . ? C234 C235 1.360(11) . ? C235 C236 1.385(11) . ? C311 C312 1.388(9) . ? C312 C313 1.356(10) . ? C313 C314 1.384(10) . ? C314 C315 1.389(9) . ? C314 C316 1.501(10) . ? C321 C326 1.379(11) . ? C321 C322 1.385(10) . ? C322 C323 1.384(13) . ? C323 C324 1.339(16) . ? C324 C325 1.349(15) . ? C325 C326 1.394(11) . ? C331 C336 1.368(10) . ? C331 C332 1.406(10) . ? C332 C333 1.350(10) . ? C333 C334 1.357(12) . ? C334 C335 1.386(11) . ? C335 C336 1.382(10) . ? B1 F3 1.325(8) . ? B1 F4 1.334(9) . ? B1 F1 1.349(9) . ? B1 F2 1.392(9) . ? B2 F7 1.370(12) . ? B2 F6 1.372(11) . ? B2 F8 1.376(11) . ? B2 F5 1.379(10) . ? C1S Cl1 1.757(10) . ? C1S Cl2 1.763(10) . ? C2S Cl3 1.698(15) . ? C2S Cl4 1.818(16) . ? C3S Cl6 1.691(11) . ? C3S Cl5 1.783(11) . ? 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 172.46(5) . . ? C1 Au1 Cu1 91.049(15) . . ? P1 Au1 Cu1 86.05(5) . . ? C1 Au1 Au2 46.199(7) . . ? P1 Au1 Au2 136.45(5) . . ? Cu1 Au1 Au2 61.277(15) . . ? C1 Au1 Au3 45.164(7) . 3_655 ? P1 Au1 Au3 141.43(5) . 3_655 ? Cu1 Au1 Au3 123.681(16) . 3_655 ? Au2 Au1 Au3 62.495(8) . 3_655 ? C1 Au1 Au3 45.130(7) . . ? P1 Au1 Au3 128.07(5) . . ? Cu1 Au1 Au3 58.100(15) . . ? Au2 Au1 Au3 59.036(8) . . ? Au3 Au1 Au3 90.294(9) 3_655 . ? C1 Au1 Au2 44.191(6) . 3_655 ? P1 Au1 Au2 132.34(5) . 3_655 ? Cu1 Au1 Au2 119.307(17) . 3_655 ? Au2 Au1 Au2 90.389(9) . 3_655 ? Au3 Au1 Au2 57.936(8) 3_655 3_655 ? Au3 Au1 Au2 61.278(8) . 3_655 ? C1 Au2 P2 172.06(5) . . ? C1 Au2 Au3 46.416(7) . . ? P2 Au2 Au3 128.36(5) . . ? C1 Au2 Au1 45.796(7) . . ? P2 Au2 Au1 127.82(4) . . ? Au3 Au2 Au1 61.351(8) . . ? C1 Au2 Cu1 88.612(15) . . ? P2 Au2 Cu1 83.50(5) . . ? Au3 Au2 Cu1 57.998(15) . . ? Au1 Au2 Cu1 58.584(14) . . ? C1 Au2 Au1 43.815(6) . 3_655 ? P2 Au2 Au1 142.13(4) . 3_655 ? Au3 Au2 Au1 60.089(9) . 3_655 ? Au1 Au2 Au1 89.611(9) . 3_655 ? Cu1 Au2 Au1 118.010(17) . 3_655 ? C1 Au2 Au3 43.489(6) . 3_655 ? P2 Au2 Au3 141.05(5) . 3_655 ? Au3 Au2 Au3 89.905(9) . 3_655 ? Au1 Au2 Au3 59.536(8) . 3_655 ? Cu1 Au2 Au3 118.038(14) . 3_655 ? Au1 Au2 Au3 58.508(8) 3_655 3_655 ? C1 Au3 P3 171.37(4) . . ? C1 Au3 Cu1 91.783(17) . . ? P3 Au3 Cu1 87.53(5) . . ? C1 Au3 Au2 46.516(7) . . ? P3 Au3 Au2 126.49(4) . . ? Cu1 Au3 Au2 61.886(16) . . ? C1 Au3 Au1 44.869(7) . 3_655 ? P3 Au3 Au1 129.67(4) . 3_655 ? Cu1 Au3 Au1 123.774(17) . 3_655 ? Au2 Au3 Au1 61.975(9) . 3_655 ? C1 Au3 Au1 44.836(6) . . ? P3 Au3 Au1 139.76(5) . . ? Cu1 Au3 Au1 59.236(15) . . ? Au2 Au3 Au1 59.613(8) . . ? Au1 Au3 Au1 89.706(9) 3_655 . ? C1 Au3 Au2 43.579(7) . 3_655 ? P3 Au3 Au2 142.90(4) . 3_655 ? Cu1 Au3 Au2 119.380(16) . 3_655 ? Au2 Au3 Au2 90.095(9) . 3_655 ? Au1 Au3 Au2 57.969(8) 3_655 3_655 ? Au1 Au3 Au2 60.215(8) . 3_655 ? N2 Cu1 N1 111.0(2) . . ? N2 Cu1 N3 103.0(2) . . ? N1 Cu1 N3 104.6(2) . . ? N2 Cu1 Au3 142.35(16) . . ? N1 Cu1 Au3 101.73(16) . . ? N3 Cu1 Au3 85.62(14) . . ? N2 Cu1 Au1 103.53(16) . . ? N1 Cu1 Au1 81.74(15) . . ? N3 Cu1 Au1 148.24(14) . . ? Au3 Cu1 Au1 62.664(16) . . ? N2 Cu1 Au2 82.43(16) . . ? N1 Cu1 Au2 141.79(15) . . ? N3 Cu1 Au2 106.79(14) . . ? Au3 Cu1 Au2 60.116(16) . . ? Au1 Cu1 Au2 60.139(15) . . ? Au1 C1 Au1 180.000(16) . 3_655 ? Au1 C1 Au3 89.967(9) . 3_655 ? Au1 C1 Au3 90.033(9) 3_655 3_655 ? Au1 C1 Au3 90.033(9) . . ? Au1 C1 Au3 89.967(9) 3_655 . ? Au3 C1 Au3 180.00(2) 3_655 . ? Au1 C1 Au2 88.005(9) . . ? Au1 C1 Au2 91.995(9) 3_655 . ? Au3 C1 Au2 92.932(10) 3_655 . ? Au3 C1 Au2 87.068(10) . . ? Au1 C1 Au2 91.995(9) . 3_655 ? Au1 C1 Au2 88.005(9) 3_655 3_655 ? Au3 C1 Au2 87.068(10) 3_655 3_655 ? Au3 C1 Au2 92.932(10) . 3_655 ? Au2 C1 Au2 180.000(16) . 3_655 ? C121 P1 C111 105.0(3) . . ? C121 P1 C131 104.8(3) . . ? C111 P1 C131 108.6(3) . . ? C121 P1 Au1 119.3(2) . . ? C111 P1 Au1 105.9(2) . . ? C131 P1 Au1 112.6(2) . . ? C231 P2 C221 106.0(3) . . ? C231 P2 C211 104.6(3) . . ? C221 P2 C211 104.9(3) . . ? C231 P2 Au2 114.0(2) . . ? C221 P2 Au2 118.0(2) . . ? C211 P2 Au2 108.2(2) . . ? C321 P3 C331 106.1(3) . . ? C321 P3 C311 105.4(3) . . ? C331 P3 C311 104.9(3) . . ? C321 P3 Au3 119.2(2) . . ? C331 P3 Au3 109.8(2) . . ? C311 P3 Au3 110.4(2) . . ? C115 N1 C111 116.8(6) . . ? C115 N1 Cu1 114.5(5) . . ? C111 N1 Cu1 128.7(5) . . ? C215 N2 C211 115.5(6) . . ? C215 N2 Cu1 113.9(5) . . ? C211 N2 Cu1 130.5(5) . . ? C315 N3 C311 117.1(6) . . ? C315 N3 Cu1 114.8(4) . . ? C311 N3 Cu1 128.1(4) . . ? N1 C111 C112 121.8(6) . . ? N1 C111 P1 116.7(5) . . ? C112 C111 P1 121.5(5) . . ? C113 C112 C111 119.5(7) . . ? C112 C113 C114 120.8(7) . . ? C113 C114 C115 115.2(7) . . ? C113 C114 C116 121.9(8) . . ? C115 C114 C116 122.9(8) . . ? N1 C115 C114 125.9(7) . . ? C126 C121 C122 119.8(8) . . ? C126 C121 P1 119.3(6) . . ? C122 C121 P1 120.9(6) . . ? C123 C122 C121 120.1(9) . . ? C124 C123 C122 118.9(9) . . ? C125 C124 C123 120.6(9) . . ? C124 C125 C126 120.9(10) . . ? C125 C126 C121 119.6(9) . . ? C136 C131 C132 118.2(7) . . ? C136 C131 P1 123.9(6) . . ? C132 C131 P1 117.8(5) . . ? C131 C132 C133 120.1(8) . . ? C134 C133 C132 121.1(9) . . ? C133 C134 C135 118.2(8) . . ? C136 C135 C134 120.8(8) . . ? C135 C136 C131 121.6(8) . . ? C212 C211 N2 122.8(7) . . ? C212 C211 P2 122.7(6) . . ? N2 C211 P2 114.5(5) . . ? C211 C212 C213 118.4(8) . . ? C214 C213 C212 120.7(8) . . ? C215 C214 C213 116.6(7) . . ? C215 C214 C216 121.4(8) . . ? C213 C214 C216 121.9(8) . . ? N2 C215 C214 125.9(7) . . ? C222 C221 C226 117.4(8) . . ? C222 C221 P2 119.2(6) . . ? C226 C221 P2 123.3(7) . . ? C221 C222 C223 122.4(8) . . ? C224 C223 C222 120.2(10) . . ? C223 C224 C225 118.7(9) . . ? C226 C225 C224 121.4(10) . . ? C221 C226 C225 119.7(10) . . ? C236 C231 C232 118.8(7) . . ? C236 C231 P2 119.8(5) . . ? C232 C231 P2 121.4(6) . . ? C233 C232 C231 120.8(7) . . ? C232 C233 C234 120.1(7) . . ? C235 C234 C233 119.7(8) . . ? C234 C235 C236 121.6(8) . . ? C235 C236 C231 119.0(7) . . ? N3 C311 C312 121.8(6) . . ? N3 C311 P3 118.3(5) . . ? C312 C311 P3 119.7(5) . . ? C313 C312 C311 119.7(7) . . ? C312 C313 C314 120.4(7) . . ? C313 C314 C315 115.9(6) . . ? C313 C314 C316 122.0(7) . . ? C315 C314 C316 122.1(7) . . ? N3 C315 C314 125.1(7) . . ? C326 C321 C322 118.2(7) . . ? C326 C321 P3 123.4(6) . . ? C322 C321 P3 118.4(6) . . ? C323 C322 C321 119.8(9) . . ? C324 C323 C322 121.0(10) . . ? C323 C324 C325 120.8(9) . . ? C324 C325 C326 119.6(10) . . ? C321 C326 C325 120.6(9) . . ? C336 C331 C332 118.0(6) . . ? C336 C331 P3 123.0(6) . . ? C332 C331 P3 118.8(5) . . ? C333 C332 C331 121.2(8) . . ? C332 C333 C334 120.3(8) . . ? C333 C334 C335 120.3(7) . . ? C336 C335 C334 119.4(7) . . ? C331 C336 C335 120.8(7) . . ? F3 B1 F4 114.2(8) . . ? F3 B1 F1 110.8(7) . . ? F4 B1 F1 110.1(7) . . ? F3 B1 F2 107.2(8) . . ? F4 B1 F2 105.5(8) . . ? F1 B1 F2 108.7(7) . . ? F7 B2 F6 109.0(8) . . ? F7 B2 F8 109.9(8) . . ? F6 B2 F8 108.7(8) . . ? F7 B2 F5 109.1(8) . . ? F6 B2 F5 109.2(8) . . ? F8 B2 F5 110.9(8) . . ? Cl1 C1S Cl2 108.5(5) . . ? Cl3 C2S Cl4 110.9(9) . . ? Cl6 C3S Cl5 111.5(8) . . ? _diffrn_measured_fraction_theta_max 0.894 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 3.022 _refine_diff_density_min -2.505 _refine_diff_density_rms 0.200 #======================================END