# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Igor Koshevoy' _publ_contact_author_email IGOR.KOSHEVOY@JOENSUU.FI _publ_section_title ; Rational Reductive Fusion of Two Heterometallic Clusters: Formation of Highly Stable, Intensely Phosphorescent Au-Ag Aggregate and Application in Two-Photon Imaging in Human Mesenchymal Stem Cells ; loop_ _publ_author_name 'Igor Koshevoy' 'Yu-Chun Chen.' 'Pi-Tai Chou.' 'Matti Haukka' 'Antti J. Karttunen' ; Yi-Chih Lin ; 'Tapani Pakkanen' 'Sergey P. Tunik' # Attachment '1.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 745791' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C276 H203 Ag4 Au14 P12, 2(C4 H10 O), 6(C2 H3 N), 4(F6 P)' _chemical_formula_sum 'C296 H241 Ag4 Au14 F24 N6 O2 P16' _chemical_formula_weight 8054.48 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' 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.4680(2) _cell_length_b 27.4904(3) _cell_length_c 32.2603(3) _cell_angle_alpha 70.1969(5) _cell_angle_beta 87.4219(5) _cell_angle_gamma 78.3190(4) _cell_volume 14268.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 327267 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.875 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7650 _exptl_absorpt_coefficient_mu 7.591 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3135 _exptl_absorpt_correction_T_max 0.6110 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _publ_section_exptl_refinement ; One of the acetonitrile solvent molecules and two PF~6~ anions were disordered over two sites with occupancy ratio 0.48/0.52, 0.37/0.63, and 0.51/0.49 respectively. The solvent model used did not cover all solvent molecules. Some of the solvent molecules could not be located. The contribution of the missing solvent to the calculated structure factors was taken into account by using a SQUEEZE routine of PLATON (Spek, 2003). Several geometric and displacement restraints were applied to solvent of crystallization, disordered PF~6~ anions and to aromatic rings of some phenylacetylide ligands. Some of the phenylacetylide rings were slightly disordered but no disorder model was used in the final refinement. Therefore, the U~eq~ ratio in these groups remained quite large. Hydrogen atoms were positioned geometrically and constrained to ride on their parent atoms, with C---H = 0.95-0.99 \%A, and U~iso~ = 1.2-1.5 U~eq~(parent atom). The highest peak is located 0.80 \%A from atom Au2 and the deepest hole is located 0.74 \%A from atom Au2. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 208382 _diffrn_reflns_av_R_equivalents 0.0452 _diffrn_reflns_av_sigmaI/netI 0.0605 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 27.00 _reflns_number_total 61984 _reflns_number_gt 44392 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2008)' _computing_cell_refinement 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo/Scalepack (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond v.3.1f (Brandenburg, 2008)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0451P)^2^+53.6678P] 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 61984 _refine_ls_number_parameters 3246 _refine_ls_number_restraints 535 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1076 _refine_ls_wR_factor_gt 0.0992 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.069 _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 0.288752(18) 0.377546(13) 0.912240(11) 0.03407(8) Uani 1 1 d . . . Au2 Au 0.446806(18) 0.330682(14) 0.895587(11) 0.03809(8) Uani 1 1 d . . . Au3 Au 0.743674(17) 0.257142(12) 1.037104(9) 0.02674(7) Uani 1 1 d . . . Au4 Au 0.654417(18) 0.278886(12) 0.958659(10) 0.03057(7) Uani 1 1 d . . . Au5 Au 0.625586(18) 0.283320(12) 0.833091(9) 0.03000(7) Uani 1 1 d . . . Au6 Au 0.732194(16) 0.220272(11) 0.793072(9) 0.02298(6) Uani 1 1 d . . . Au7 Au 0.622816(17) 0.300369(11) 0.741160(9) 0.02465(6) Uani 1 1 d . . . Au8 Au 0.666694(16) 0.208395(11) 0.721916(9) 0.02318(6) Uani 1 1 d . . . Au9 Au 0.767458(16) 0.275138(11) 0.708639(9) 0.02253(6) Uani 1 1 d . . . Au10 Au 0.768806(17) 0.220381(13) 0.646618(10) 0.03028(7) Uani 1 1 d . . . Au11 Au 0.732737(18) 0.163312(13) 0.549514(11) 0.03458(8) Uani 1 1 d . . . Au12 Au 0.639316(17) 0.138789(14) 0.489059(11) 0.03589(8) Uani 1 1 d . . . Au13 Au 0.92538(2) 0.216966(17) 0.554254(12) 0.04892(10) Uani 1 1 d . . . Au14 Au 1.072704(17) 0.229085(11) 0.509292(9) 0.02586(7) Uani 1 1 d . . . Ag1 Ag 0.55647(3) 0.23074(2) 0.916856(19) 0.03134(13) Uani 1 1 d . . . Ag2 Ag 0.60218(3) 0.36227(2) 0.877042(18) 0.02836(13) Uani 1 1 d . . . Ag3 Ag 0.85352(3) 0.13312(2) 0.617064(19) 0.02971(13) Uani 1 1 d . . . Ag4 Ag 0.75829(4) 0.26385(3) 0.54616(2) 0.03902(15) Uani 1 1 d . . . P1 P 0.31916(12) 0.40163(8) 0.97082(7) 0.0306(5) Uani 1 1 d . . . P2 P 0.63206(12) 0.25738(8) 1.07907(6) 0.0281(4) Uani 1 1 d . . . P3 P 0.86292(12) 0.25250(8) 1.00260(6) 0.0259(4) Uani 1 1 d . . . P4 P 0.82978(11) 0.16714(8) 0.84319(6) 0.0240(4) Uani 1 1 d . . . P5 P 0.59179(11) 0.14762(8) 0.72263(6) 0.0265(4) Uani 1 1 d . . . P6 P 0.55683(14) 0.10054(13) 0.54345(9) 0.0562(8) Uani 1 1 d . . . P7 P 0.70731(12) 0.17281(9) 0.42616(7) 0.0315(5) Uani 1 1 d . . . P8 P 1.06163(12) 0.17897(8) 0.46544(7) 0.0321(5) Uani 1 1 d . . . P9 P 1.11063(11) 0.27312(8) 0.55241(6) 0.0242(4) Uani 1 1 d . . . P10 P 0.85858(11) 0.32852(8) 0.68873(6) 0.0255(4) Uani 1 1 d . . . P11 P 0.51744(13) 0.36735(9) 0.71004(7) 0.0351(5) Uani 1 1 d . . . P12 P 0.24312(12) 0.36820(10) 0.84956(8) 0.0372(5) Uani 1 1 d . . . P13 P 0.0896(3) 0.0785(2) 0.95839(16) 0.0405(13) Uani 0.484(4) 1 d P A 1 F1 F 0.1433(7) 0.0836(5) 0.9150(4) 0.061(3) Uani 0.484(4) 1 d P A 1 F2 F 0.1504(8) 0.0952(5) 0.9784(4) 0.069(4) Uani 0.484(4) 1 d P A 1 F3 F 0.0391(6) 0.0732(4) 0.9964(4) 0.057(3) Uani 0.484(4) 1 d P A 1 F4 F 0.0261(6) 0.0643(5) 0.9321(4) 0.063(3) Uani 0.484(4) 1 d P A 1 F5 F 0.0538(7) 0.1383(5) 0.9374(4) 0.061(3) Uani 0.484(4) 1 d P A 1 F6 F 0.1276(8) 0.0187(5) 0.9769(3) 0.063(3) Uani 0.484(4) 1 d P A 1 P18 P 0.8991(3) 0.2499(3) 0.27292(18) 0.073(2) Uani 0.516(4) 1 d PDU A 2 F31 F 0.9109(8) 0.2763(6) 0.2257(4) 0.129(6) Uani 0.516(4) 1 d PDU A 2 F32 F 0.8559(8) 0.2161(5) 0.2639(4) 0.121(6) Uani 0.516(4) 1 d PDU A 2 F33 F 0.8897(7) 0.2278(5) 0.3197(3) 0.086(4) Uani 0.516(4) 1 d PDU A 2 F34 F 0.9449(9) 0.2864(6) 0.2824(6) 0.198(10) Uani 0.516(4) 1 d PDU A 2 F35 F 0.9748(7) 0.2111(4) 0.2755(4) 0.081(4) Uani 0.516(4) 1 d PDU A 2 F36 F 0.8231(7) 0.2926(5) 0.2692(4) 0.104(5) Uani 0.516(4) 1 d PDU A 2 P14 P 0.1730(2) 0.38467(18) 0.66460(10) 0.0835(12) Uani 1 1 d . . . P15 P 0.40910(15) -0.00123(10) 0.71465(8) 0.0440(6) Uani 1 1 d . . . P16 P 0.0893(3) 0.3455(2) 0.20697(16) 0.0306(15) Uani 0.370(4) 1 d PDU B 3 F19 F 0.1673(7) 0.3494(6) 0.1838(5) 0.085(5) Uani 0.370(4) 1 d PDU B 3 F20 F 0.0599(8) 0.4028(4) 0.1851(4) 0.077(5) Uani 0.370(4) 1 d PDU B 3 F21 F 0.0141(8) 0.3400(6) 0.2327(5) 0.092(6) Uani 0.370(4) 1 d PDU B 3 F22 F 0.1213(8) 0.2863(4) 0.2302(4) 0.072(5) Uani 0.370(4) 1 d PDU B 3 F23 F 0.0558(8) 0.3317(5) 0.1693(4) 0.070(5) Uani 0.370(4) 1 d PDU B 3 F24 F 0.1211(8) 0.3569(5) 0.2448(4) 0.077(5) Uani 0.370(4) 1 d PDU B 3 P17 P 0.3585(2) 0.27663(16) 0.19890(13) 0.0438(10) Uani 0.630(4) 1 d P B 4 F25 F 0.4198(6) 0.2232(4) 0.2055(3) 0.073(3) Uani 0.630(4) 1 d P B 4 F26 F 0.3815(5) 0.2944(3) 0.1505(2) 0.050(2) Uani 0.630(4) 1 d P B 4 F27 F 0.2996(7) 0.3276(5) 0.1940(4) 0.098(4) Uani 0.630(4) 1 d P B 4 F28 F 0.3363(6) 0.2540(4) 0.2499(3) 0.075(3) Uani 0.630(4) 1 d P B 4 F29 F 0.2928(7) 0.2530(6) 0.1852(5) 0.114(5) Uani 0.630(4) 1 d P B 4 F30 F 0.4220(7) 0.3003(5) 0.2131(4) 0.088(4) Uani 0.630(4) 1 d P B 4 F7 F 0.2398(4) 0.3406(3) 0.6533(2) 0.100(2) Uani 1 1 d . . . F8 F 0.1690(5) 0.3421(4) 0.7131(2) 0.125(3) Uani 1 1 d . . . F9 F 0.1070(4) 0.4279(4) 0.6753(3) 0.109(3) Uani 1 1 d . . . F10 F 0.1812(4) 0.4250(3) 0.6170(2) 0.084(2) Uani 1 1 d . . . F11 F 0.1060(4) 0.3658(3) 0.6463(2) 0.092(2) Uani 1 1 d . . . F12 F 0.2369(5) 0.4079(4) 0.6821(3) 0.134(4) Uani 1 1 d . . . F13 F 0.4564(4) -0.0430(2) 0.6938(2) 0.0745(18) Uani 1 1 d . . . F14 F 0.3545(4) -0.0412(3) 0.73939(19) 0.0730(19) Uani 1 1 d . . . F15 F 0.3613(4) 0.0414(3) 0.7340(2) 0.087(2) Uani 1 1 d . . . F16 F 0.4643(4) 0.0393(2) 0.68912(18) 0.0665(17) Uani 1 1 d . . . F17 F 0.4693(4) -0.0249(3) 0.75551(18) 0.077(2) Uani 1 1 d . . . F18 F 0.3511(3) 0.0215(2) 0.67259(17) 0.0557(14) Uani 1 1 d . . . O1 O 0.1731(11) 0.3848(7) 0.3491(6) 0.192(6) Uani 1 1 d DU . . N1 N 0.9538(7) 0.4481(5) 0.4835(4) 0.090(3) Uani 1 1 d . . . N2 N 0.3064(10) 0.0498(7) 0.3168(6) 0.176(8) Uani 1 1 d D . . N3 N 0.9297(7) 0.4610(5) 0.0789(4) 0.104(4) Uani 1 1 d . . . C1 C 0.3278(4) 0.4702(3) 0.9496(3) 0.0300(17) Uani 1 1 d . . . C2 C 0.3395(5) 0.4939(4) 0.9055(3) 0.038(2) Uani 1 1 d . . . H2 H 0.3445 0.4736 0.8864 0.046 Uiso 1 1 calc R . . C3 C 0.3442(5) 0.5466(3) 0.8883(3) 0.039(2) Uani 1 1 d . . . H3 H 0.3552 0.5620 0.8581 0.047 Uiso 1 1 calc R . . C4 C 0.3326(5) 0.5767(3) 0.9158(3) 0.039(2) Uani 1 1 d . . . H4 H 0.3322 0.6135 0.9039 0.046 Uiso 1 1 calc R . . C5 C 0.3218(5) 0.5538(3) 0.9600(3) 0.0362(19) Uani 1 1 d . . . H5 H 0.3169 0.5743 0.9789 0.043 Uiso 1 1 calc R . . C6 C 0.3181(5) 0.5012(3) 0.9770(3) 0.0342(19) Uani 1 1 d . . . H6 H 0.3089 0.4857 1.0075 0.041 Uiso 1 1 calc R . . C7 C 0.2454(5) 0.3994(3) 1.0121(3) 0.0329(18) Uani 1 1 d . . . C8 C 0.1709(5) 0.4323(4) 0.9984(3) 0.043(2) Uani 1 1 d . . . H8 H 0.1603 0.4536 0.9684 0.052 Uiso 1 1 calc R . . C9 C 0.1137(6) 0.4326(4) 1.0297(3) 0.054(3) Uani 1 1 d . . . H9 H 0.0640 0.4551 1.0211 0.065 Uiso 1 1 calc R . . C10 C 0.1281(6) 0.4012(4) 1.0728(3) 0.049(2) Uani 1 1 d . . . H10 H 0.0879 0.4017 1.0936 0.058 Uiso 1 1 calc R . . C11 C 0.1998(5) 0.3689(4) 1.0865(3) 0.046(2) Uani 1 1 d . . . H11 H 0.2094 0.3477 1.1166 0.056 Uiso 1 1 calc R . . C12 C 0.2582(5) 0.3676(3) 1.0560(3) 0.039(2) Uani 1 1 d . . . H12 H 0.3074 0.3446 1.0653 0.047 Uiso 1 1 calc R . . C13 C 0.4092(4) 0.3627(3) 1.0011(3) 0.0293(17) Uani 1 1 d . . . C14 C 0.4205(5) 0.3081(3) 1.0136(3) 0.041(2) Uani 1 1 d . . . H14 H 0.3822 0.2925 1.0057 0.049 Uiso 1 1 calc R . . C15 C 0.4864(5) 0.2762(3) 1.0374(3) 0.0360(19) Uani 1 1 d . . . H15 H 0.4932 0.2389 1.0459 0.043 Uiso 1 1 calc R . . C16 C 0.5432(4) 0.2990(3) 1.0490(2) 0.0295(17) Uani 1 1 d . . . C17 C 0.5330(4) 0.3526(3) 1.0358(2) 0.0275(17) Uani 1 1 d . . . H17 H 0.5719 0.3682 1.0432 0.033 Uiso 1 1 calc R . . C18 C 0.4669(4) 0.3846(3) 1.0119(3) 0.0311(18) Uani 1 1 d . . . H18 H 0.4610 0.4219 1.0027 0.037 Uiso 1 1 calc R . . C19 C 0.6434(5) 0.2818(3) 1.1240(2) 0.0296(17) Uani 1 1 d . . . C20 C 0.5786(5) 0.3028(3) 1.1440(3) 0.040(2) Uani 1 1 d . . . H20 H 0.5269 0.3056 1.1343 0.048 Uiso 1 1 calc R . . C21 C 0.5928(6) 0.3198(4) 1.1789(3) 0.050(2) Uani 1 1 d . . . H21 H 0.5497 0.3346 1.1928 0.059 Uiso 1 1 calc R . . C22 C 0.6665(6) 0.3156(4) 1.1932(3) 0.048(2) Uani 1 1 d . . . H22 H 0.6743 0.3270 1.2171 0.057 Uiso 1 1 calc R . . C23 C 0.7304(5) 0.2949(4) 1.1732(3) 0.045(2) Uani 1 1 d . . . H23 H 0.7818 0.2916 1.1837 0.053 Uiso 1 1 calc R . . C24 C 0.7197(5) 0.2789(3) 1.1380(3) 0.0344(19) Uani 1 1 d . . . H24 H 0.7635 0.2660 1.1234 0.041 Uiso 1 1 calc R . . C25 C 0.6109(5) 0.1920(3) 1.1050(3) 0.0325(18) Uani 1 1 d . . . C26 C 0.5537(5) 0.1836(4) 1.1361(3) 0.046(2) Uani 1 1 d . . . H26 H 0.5229 0.2125 1.1428 0.056 Uiso 1 1 calc R . . C27 C 0.5410(6) 0.1322(4) 1.1579(3) 0.055(3) Uani 1 1 d . . . H27 H 0.5016 0.1262 1.1792 0.066 Uiso 1 1 calc R . . C28 C 0.5868(7) 0.0904(3) 1.1477(3) 0.055(3) Uani 1 1 d . . . H28 H 0.5807 0.0553 1.1632 0.066 Uiso 1 1 calc R . . C29 C 0.6403(7) 0.0996(4) 1.1158(3) 0.067(3) Uani 1 1 d . . . H29 H 0.6685 0.0710 1.1075 0.080 Uiso 1 1 calc R . . C30 C 0.6544(6) 0.1488(4) 1.0952(3) 0.054(3) Uani 1 1 d . . . H30 H 0.6942 0.1539 1.0740 0.065 Uiso 1 1 calc R . . C31 C 0.9423(5) 0.2073(3) 1.0387(2) 0.0299(17) Uani 1 1 d U . . C32 C 0.9320(7) 0.1878(5) 1.0825(4) 0.075(3) Uani 1 1 d U . . H32 H 0.8832 0.1983 1.0944 0.090 Uiso 1 1 calc R . . C33 C 0.9925(8) 0.1523(6) 1.1104(5) 0.103(5) Uani 1 1 d U . . H33 H 0.9833 0.1365 1.1408 0.124 Uiso 1 1 calc R . . C34 C 1.0644(6) 0.1402(4) 1.0944(4) 0.061(3) Uani 1 1 d U . . H34 H 1.1062 0.1179 1.1139 0.073 Uiso 1 1 calc R . . C35 C 1.0758(6) 0.1597(4) 1.0518(3) 0.052(2) Uani 1 1 d U . . H35 H 1.1259 0.1509 1.0404 0.062 Uiso 1 1 calc R . . C36 C 1.0145(5) 0.1933(4) 1.0230(3) 0.052(2) Uani 1 1 d U . . H36 H 1.0232 0.2064 0.9922 0.062 Uiso 1 1 calc R . . C37 C 0.8933(5) 0.3154(3) 0.9803(3) 0.0325(18) Uani 1 1 d . . . C38 C 0.8650(5) 0.3548(3) 0.9989(3) 0.040(2) Uani 1 1 d . . . H38 H 0.8271 0.3492 1.0212 0.048 Uiso 1 1 calc R . . C39 C 0.8916(6) 0.4014(4) 0.9852(3) 0.051(2) Uani 1 1 d . . . H39 H 0.8733 0.4274 0.9986 0.062 Uiso 1 1 calc R . . C40 C 0.9459(6) 0.4103(4) 0.9512(3) 0.052(3) Uani 1 1 d . . . H40 H 0.9644 0.4425 0.9414 0.062 Uiso 1 1 calc R . . C41 C 0.9720(6) 0.3728(4) 0.9325(3) 0.057(3) Uani 1 1 d . . . H41 H 1.0084 0.3791 0.9095 0.068 Uiso 1 1 calc R . . C42 C 0.9461(5) 0.3256(4) 0.9466(3) 0.046(2) Uani 1 1 d . . . H42 H 0.9648 0.2998 0.9330 0.056 Uiso 1 1 calc R . . C43 C 0.8599(4) 0.2280(3) 0.9568(2) 0.0248(16) Uani 1 1 d . . . C44 C 0.8795(5) 0.1746(3) 0.9640(3) 0.036(2) Uani 1 1 d . . . H44 H 0.8986 0.1509 0.9922 0.043 Uiso 1 1 calc R . . C45 C 0.8715(5) 0.1552(3) 0.9302(3) 0.0332(19) Uani 1 1 d . . . H45 H 0.8857 0.1184 0.9352 0.040 Uiso 1 1 calc R . . C46 C 0.8425(4) 0.1900(3) 0.8887(2) 0.0272(17) Uani 1 1 d . . . C47 C 0.8207(4) 0.2436(3) 0.8822(3) 0.0295(17) Uani 1 1 d . . . H47 H 0.7997 0.2675 0.8544 0.035 Uiso 1 1 calc R . . C48 C 0.8294(4) 0.2623(3) 0.9159(2) 0.0267(16) Uani 1 1 d . . . H48 H 0.8143 0.2990 0.9111 0.032 Uiso 1 1 calc R . . C49 C 0.8236(4) 0.0987(3) 0.8711(2) 0.0251(16) Uani 1 1 d . . . C50 C 0.7546(5) 0.0884(3) 0.8929(3) 0.0323(18) Uani 1 1 d . . . H50 H 0.7106 0.1162 0.8897 0.039 Uiso 1 1 calc R . . C51 C 0.7507(5) 0.0374(4) 0.9191(3) 0.043(2) Uani 1 1 d . . . H51 H 0.7040 0.0304 0.9342 0.052 Uiso 1 1 calc R . . C52 C 0.8135(5) -0.0030(3) 0.9235(3) 0.039(2) Uani 1 1 d . . . H52 H 0.8101 -0.0379 0.9414 0.047 Uiso 1 1 calc R . . C53 C 0.8816(5) 0.0067(3) 0.9020(3) 0.038(2) Uani 1 1 d . . . H53 H 0.9250 -0.0215 0.9052 0.046 Uiso 1 1 calc R . . C54 C 0.8870(5) 0.0574(3) 0.8758(3) 0.0314(18) Uani 1 1 d . . . H54 H 0.9341 0.0640 0.8611 0.038 Uiso 1 1 calc R . . C55 C 0.9223(4) 0.1637(3) 0.8144(2) 0.0278(17) Uani 1 1 d . . . C56 C 0.9210(5) 0.1583(3) 0.7735(3) 0.0371(19) Uani 1 1 d . . . H56 H 0.8726 0.1597 0.7604 0.044 Uiso 1 1 calc R . . C57 C 0.9900(5) 0.1508(4) 0.7513(3) 0.043(2) Uani 1 1 d . . . H57 H 0.9887 0.1468 0.7233 0.052 Uiso 1 1 calc R . . C58 C 1.0591(6) 0.1493(4) 0.7696(3) 0.052(3) Uani 1 1 d . . . H58 H 1.1061 0.1444 0.7542 0.063 Uiso 1 1 calc R . . C59 C 1.0617(6) 0.1548(4) 0.8107(4) 0.060(3) Uani 1 1 d . . . H59 H 1.1102 0.1540 0.8234 0.072 Uiso 1 1 calc R . . C60 C 0.9917(5) 0.1616(4) 0.8334(3) 0.051(3) Uani 1 1 d . . . H60 H 0.9929 0.1648 0.8618 0.061 Uiso 1 1 calc R . . C61 C 0.4906(4) 0.1680(3) 0.7355(2) 0.0317(18) Uani 1 1 d . . . C62 C 0.4595(5) 0.2225(4) 0.7230(3) 0.046(2) Uani 1 1 d . . . H62 H 0.4928 0.2470 0.7111 0.056 Uiso 1 1 calc R . . C63 C 0.3803(5) 0.2408(5) 0.7280(4) 0.059(3) Uani 1 1 d . . . H63 H 0.3595 0.2776 0.7187 0.071 Uiso 1 1 calc R . . C64 C 0.3327(5) 0.2056(5) 0.7463(4) 0.058(3) Uani 1 1 d . . . H64 H 0.2789 0.2182 0.7500 0.070 Uiso 1 1 calc R . . C65 C 0.3616(6) 0.1531(5) 0.7592(3) 0.063(3) Uani 1 1 d . . . H65 H 0.3276 0.1294 0.7724 0.075 Uiso 1 1 calc R . . C66 C 0.4414(5) 0.1321(4) 0.7538(3) 0.050(2) Uani 1 1 d . . . H66 H 0.4606 0.0951 0.7622 0.060 Uiso 1 1 calc R . . C67 C 0.6300(4) 0.0824(3) 0.7610(2) 0.0306(18) Uani 1 1 d . . . C68 C 0.6940(5) 0.0752(3) 0.7888(2) 0.0314(18) Uani 1 1 d . . . H68 H 0.7148 0.1048 0.7882 0.038 Uiso 1 1 calc R . . C69 C 0.7269(5) 0.0255(3) 0.8171(3) 0.0338(19) Uani 1 1 d . . . H69 H 0.7705 0.0210 0.8356 0.041 Uiso 1 1 calc R . . C70 C 0.6959(5) -0.0177(4) 0.8185(3) 0.044(2) Uani 1 1 d . . . H70 H 0.7179 -0.0517 0.8383 0.053 Uiso 1 1 calc R . . C71 C 0.6330(6) -0.0111(4) 0.7912(3) 0.048(2) Uani 1 1 d . . . H71 H 0.6111 -0.0406 0.7926 0.058 Uiso 1 1 calc R . . C72 C 0.6016(5) 0.0387(3) 0.7616(3) 0.041(2) Uani 1 1 d . . . H72 H 0.5605 0.0427 0.7417 0.049 Uiso 1 1 calc R . . C73 C 0.5832(5) 0.1361(3) 0.6707(3) 0.0321(18) Uani 1 1 d . . . C74 C 0.5261(5) 0.1672(4) 0.6400(3) 0.042(2) Uani 1 1 d . . . H74 H 0.4926 0.1965 0.6448 0.050 Uiso 1 1 calc R . . C75 C 0.5171(5) 0.1560(4) 0.6021(3) 0.052(3) Uani 1 1 d . . . H75 H 0.4771 0.1777 0.5811 0.062 Uiso 1 1 calc R . . C76 C 0.5659(5) 0.1134(4) 0.5944(3) 0.045(3) Uani 1 1 d . . . C77 C 0.6259(5) 0.0842(4) 0.6235(3) 0.046(2) Uani 1 1 d . . . H77 H 0.6616 0.0565 0.6175 0.055 Uiso 1 1 calc R . . C78 C 0.6349(5) 0.0949(3) 0.6616(3) 0.037(2) Uani 1 1 d . . . H78 H 0.6765 0.0742 0.6818 0.045 Uiso 1 1 calc R . . C79 C 0.5699(7) 0.0317(5) 0.5571(4) 0.081(4) Uani 1 1 d . . . C80 C 0.6018(8) 0.0085(5) 0.5264(4) 0.080(4) Uani 1 1 d . . . H80 H 0.6183 0.0294 0.4988 0.096 Uiso 1 1 calc R . . C81 C 0.6096(10) -0.0471(6) 0.5367(5) 0.107(5) Uani 1 1 d . . . H81 H 0.6337 -0.0631 0.5163 0.129 Uiso 1 1 calc R . . C82 C 0.5833(11) -0.0773(7) 0.5747(6) 0.127(7) Uani 1 1 d . . . H82 H 0.5864 -0.1138 0.5799 0.152 Uiso 1 1 calc R . . C83 C 0.5514(11) -0.0552(7) 0.6068(6) 0.137(8) Uani 1 1 d . . . H83 H 0.5336 -0.0763 0.6339 0.164 Uiso 1 1 calc R . . C84 C 0.5469(9) -0.0019(6) 0.5974(5) 0.104(6) Uani 1 1 d . . . H84 H 0.5274 0.0131 0.6193 0.124 Uiso 1 1 calc R . . C85 C 0.4571(4) 0.1216(4) 0.5286(3) 0.106(2) Uani 1 1 d GU . . C86 C 0.4341(5) 0.1635(4) 0.4899(3) 0.106(2) Uani 1 1 d GU . . H86 H 0.4724 0.1789 0.4709 0.128 Uiso 1 1 calc R . . C87 C 0.3551(6) 0.1829(4) 0.4790(3) 0.106(2) Uani 1 1 d GU . . H87 H 0.3394 0.2116 0.4525 0.128 Uiso 1 1 calc R . . C88 C 0.2991(4) 0.1604(4) 0.5067(3) 0.106(2) Uani 1 1 d GU . . H88 H 0.2451 0.1737 0.4992 0.128 Uiso 1 1 calc R . . C89 C 0.3221(5) 0.1185(4) 0.5454(3) 0.106(2) Uani 1 1 d GU . . H89 H 0.2839 0.1031 0.5644 0.128 Uiso 1 1 calc R . . C90 C 0.4011(6) 0.0991(4) 0.5564(3) 0.106(2) Uani 1 1 d GU . . H90 H 0.4169 0.0704 0.5828 0.128 Uiso 1 1 calc R . . C91 C 0.7175(4) 0.1316(3) 0.3921(2) 0.0326(19) Uani 1 1 d . . . C92 C 0.7796(5) 0.1293(4) 0.3639(3) 0.039(2) Uani 1 1 d . . . H92 H 0.8175 0.1502 0.3620 0.047 Uiso 1 1 calc R . . C93 C 0.7870(5) 0.0969(4) 0.3385(3) 0.045(2) Uani 1 1 d . . . H93 H 0.8300 0.0955 0.3195 0.054 Uiso 1 1 calc R . . C94 C 0.7319(5) 0.0667(4) 0.3408(3) 0.045(2) Uani 1 1 d . . . H94 H 0.7368 0.0446 0.3233 0.054 Uiso 1 1 calc R . . C95 C 0.6689(5) 0.0683(4) 0.3687(3) 0.045(2) Uani 1 1 d . . . H95 H 0.6312 0.0472 0.3703 0.054 Uiso 1 1 calc R . . C96 C 0.6610(5) 0.1011(4) 0.3943(3) 0.038(2) Uani 1 1 d . . . H96 H 0.6178 0.1027 0.4131 0.046 Uiso 1 1 calc R . . C97 C 0.6589(5) 0.2383(4) 0.3923(3) 0.049(3) Uani 1 1 d . . . C98 C 0.5969(6) 0.2643(4) 0.4080(3) 0.068(3) Uani 1 1 d . . . H98 H 0.5783 0.2480 0.4364 0.081 Uiso 1 1 calc R . . C99 C 0.5591(9) 0.3164(6) 0.3818(4) 0.119(7) Uani 1 1 d . . . H99 H 0.5166 0.3353 0.3931 0.142 Uiso 1 1 calc R . . C100 C 0.5839(11) 0.3382(7) 0.3414(4) 0.163(10) Uani 1 1 d . . . H100 H 0.5546 0.3708 0.3227 0.195 Uiso 1 1 calc R . . C101 C 0.6540(10) 0.3136(6) 0.3255(4) 0.125(7) Uani 1 1 d . . . H101 H 0.6760 0.3317 0.2986 0.150 Uiso 1 1 calc R . . C102 C 0.6877(8) 0.2635(5) 0.3502(3) 0.086(4) Uani 1 1 d . . . H102 H 0.7312 0.2451 0.3392 0.103 Uiso 1 1 calc R . . C103 C 0.8067(4) 0.1769(3) 0.4368(2) 0.0272(17) Uani 1 1 d . . . C104 C 0.8351(6) 0.2225(4) 0.4226(4) 0.058(3) Uani 1 1 d . . . H104 H 0.8018 0.2547 0.4062 0.070 Uiso 1 1 calc R . . C105 C 0.9110(5) 0.2226(3) 0.4318(4) 0.061(3) Uani 1 1 d . . . H105 H 0.9287 0.2550 0.4225 0.073 Uiso 1 1 calc R . . C106 C 0.9620(5) 0.1765(3) 0.4542(3) 0.0326(18) Uani 1 1 d . . . C107 C 0.9332(5) 0.1310(3) 0.4697(3) 0.0357(19) Uani 1 1 d . . . H107 H 0.9663 0.0989 0.4864 0.043 Uiso 1 1 calc R . . C108 C 0.8551(5) 0.1315(3) 0.4611(3) 0.041(2) Uani 1 1 d . . . H108 H 0.8356 0.0998 0.4724 0.050 Uiso 1 1 calc R . . C109 C 1.1084(5) 0.1991(4) 0.4129(2) 0.0927(17) Uani 1 1 d GU . . C110 C 1.0664(4) 0.2190(4) 0.3731(3) 0.0927(17) Uani 1 1 d GU . . H110 H 1.0111 0.2235 0.3729 0.111 Uiso 1 1 calc R . . C111 C 1.1055(5) 0.2324(4) 0.3335(2) 0.0927(17) Uani 1 1 d GU . . H111 H 1.0768 0.2460 0.3063 0.111 Uiso 1 1 calc R . . C112 C 1.1865(5) 0.2258(4) 0.3338(2) 0.0927(17) Uani 1 1 d GU . . H112 H 1.2132 0.2349 0.3068 0.111 Uiso 1 1 calc R . . C113 C 1.2285(4) 0.2059(4) 0.3736(3) 0.0927(17) Uani 1 1 d GU . . H113 H 1.2838 0.2014 0.3738 0.111 Uiso 1 1 calc R . . C114 C 1.1894(5) 0.1925(4) 0.4131(2) 0.0927(17) Uani 1 1 d GU . . H114 H 1.2181 0.1789 0.4403 0.111 Uiso 1 1 calc R . . C115 C 1.1110(5) 0.1110(3) 0.4935(3) 0.042(2) Uani 1 1 d . . . C116 C 1.1393(6) 0.0778(4) 0.4702(4) 0.068(3) Uani 1 1 d . . . H116 H 1.1331 0.0898 0.4390 0.082 Uiso 1 1 calc R . . C117 C 1.1770(7) 0.0262(5) 0.4930(5) 0.081(4) Uani 1 1 d . . . H117 H 1.1966 0.0030 0.4773 0.098 Uiso 1 1 calc R . . C118 C 1.1862(6) 0.0088(4) 0.5382(4) 0.061(3) Uani 1 1 d . . . H118 H 1.2127 -0.0263 0.5533 0.073 Uiso 1 1 calc R . . C119 C 1.1579(6) 0.0410(3) 0.5607(4) 0.054(3) Uani 1 1 d . . . H119 H 1.1639 0.0286 0.5919 0.065 Uiso 1 1 calc R . . C120 C 1.1196(5) 0.0926(3) 0.5388(3) 0.044(2) Uani 1 1 d . . . H120 H 1.0993 0.1152 0.5551 0.053 Uiso 1 1 calc R . . C121 C 1.1947(5) 0.2327(3) 0.5871(3) 0.0317(18) Uani 1 1 d . . . C122 C 1.1986(5) 0.1795(4) 0.6044(3) 0.046(2) Uani 1 1 d . . . H122 H 1.1591 0.1645 0.5971 0.055 Uiso 1 1 calc R . . C123 C 1.2612(5) 0.1468(4) 0.6334(3) 0.050(2) Uani 1 1 d . . . H123 H 1.2634 0.1099 0.6456 0.060 Uiso 1 1 calc R . . C124 C 1.3186(5) 0.1684(4) 0.6438(3) 0.048(2) Uani 1 1 d . . . H124 H 1.3603 0.1466 0.6636 0.058 Uiso 1 1 calc R . . C125 C 1.3155(6) 0.2218(4) 0.6254(4) 0.063(3) Uani 1 1 d . . . H125 H 1.3561 0.2367 0.6319 0.075 Uiso 1 1 calc R . . C126 C 1.2542(5) 0.2540(4) 0.5977(3) 0.051(2) Uani 1 1 d . . . H126 H 1.2523 0.2909 0.5858 0.062 Uiso 1 1 calc R . . C127 C 1.1375(4) 0.3356(3) 0.5209(2) 0.0274(17) Uani 1 1 d . . . C128 C 1.1529(5) 0.3472(3) 0.4765(3) 0.0346(19) Uani 1 1 d . . . H128 H 1.1457 0.3234 0.4622 0.042 Uiso 1 1 calc R . . C129 C 1.1788(6) 0.3930(3) 0.4525(3) 0.046(2) Uani 1 1 d . . . H129 H 1.1906 0.4003 0.4223 0.055 Uiso 1 1 calc R . . C130 C 1.1871(5) 0.4281(3) 0.4740(3) 0.045(2) Uani 1 1 d . . . H130 H 1.2043 0.4598 0.4582 0.053 Uiso 1 1 calc R . . C131 C 1.1705(5) 0.4172(3) 0.5180(3) 0.040(2) Uani 1 1 d . . . H131 H 1.1756 0.4417 0.5320 0.049 Uiso 1 1 calc R . . C132 C 1.1464(5) 0.3708(3) 0.5418(3) 0.0323(18) Uani 1 1 d . . . H132 H 1.1361 0.3631 0.5723 0.039 Uiso 1 1 calc R . . C133 C 1.0379(5) 0.2888(3) 0.5903(2) 0.0282(17) Uani 1 1 d . . . C134 C 0.9788(5) 0.3314(4) 0.5763(2) 0.038(2) Uani 1 1 d . . . H134 H 0.9745 0.3525 0.5460 0.046 Uiso 1 1 calc R . . C135 C 0.9245(5) 0.3448(4) 0.6053(3) 0.039(2) Uani 1 1 d . . . H135 H 0.8842 0.3752 0.5946 0.047 Uiso 1 1 calc R . . C136 C 0.9280(4) 0.3150(3) 0.6490(3) 0.0286(17) Uani 1 1 d . . . C137 C 0.9887(6) 0.2713(4) 0.6636(3) 0.077(4) Uani 1 1 d . . . H137 H 0.9928 0.2504 0.6940 0.093 Uiso 1 1 calc R . . C138 C 1.0429(7) 0.2576(4) 0.6352(3) 0.073(4) Uani 1 1 d . . . H138 H 1.0834 0.2272 0.6457 0.087 Uiso 1 1 calc R . . C139 C 0.8126(5) 0.3976(3) 0.6641(3) 0.0305(18) Uani 1 1 d . . . C140 C 0.8524(6) 0.4374(4) 0.6633(3) 0.047(2) Uani 1 1 d . . . H140 H 0.9044 0.4285 0.6749 0.057 Uiso 1 1 calc R . . C141 C 0.8152(8) 0.4898(4) 0.6454(3) 0.065(3) Uani 1 1 d . . . H141 H 0.8416 0.5169 0.6451 0.078 Uiso 1 1 calc R . . C142 C 0.7405(8) 0.5027(4) 0.6282(3) 0.060(3) Uani 1 1 d . . . H142 H 0.7156 0.5387 0.6156 0.072 Uiso 1 1 calc R . . C143 C 0.7024(6) 0.4640(3) 0.6293(3) 0.050(2) Uani 1 1 d . . . H143 H 0.6507 0.4731 0.6173 0.060 Uiso 1 1 calc R . . C144 C 0.7381(5) 0.4116(3) 0.6477(3) 0.038(2) Uani 1 1 d . . . H144 H 0.7100 0.3849 0.6490 0.046 Uiso 1 1 calc R . . C145 C 0.9159(5) 0.3264(3) 0.7347(3) 0.0356(19) Uani 1 1 d U . . C146 C 0.9895(8) 0.3377(6) 0.7288(4) 0.097(4) Uani 1 1 d U . . H146 H 1.0158 0.3404 0.7020 0.117 Uiso 1 1 calc R . . C147 C 1.0247(9) 0.3453(7) 0.7641(5) 0.120(5) Uani 1 1 d U . . H147 H 1.0736 0.3561 0.7602 0.145 Uiso 1 1 calc R . . C148 C 0.9884(7) 0.3371(6) 0.8049(4) 0.082(4) Uani 1 1 d U . . H148 H 1.0144 0.3396 0.8291 0.099 Uiso 1 1 calc R . . C149 C 0.9210(6) 0.3264(4) 0.8093(3) 0.046(2) Uani 1 1 d U . . H149 H 0.8959 0.3215 0.8367 0.055 Uiso 1 1 calc R . . C150 C 0.8829(5) 0.3215(3) 0.7740(3) 0.037(2) Uani 1 1 d U . . H150 H 0.8315 0.3145 0.7780 0.044 Uiso 1 1 calc R . . C151 C 0.4821(6) 0.3568(4) 0.6630(3) 0.047(2) Uani 1 1 d . . . C152 C 0.5359(6) 0.3306(4) 0.6396(3) 0.052(3) Uani 1 1 d . . . H152 H 0.5895 0.3194 0.6486 0.063 Uiso 1 1 calc R . . C153 C 0.5102(7) 0.3214(4) 0.6035(3) 0.064(3) Uani 1 1 d . . . H153 H 0.5462 0.3033 0.5880 0.077 Uiso 1 1 calc R . . C154 C 0.4340(8) 0.3378(5) 0.5899(4) 0.081(4) Uani 1 1 d . . . H154 H 0.4170 0.3302 0.5656 0.097 Uiso 1 1 calc R . . C155 C 0.3809(7) 0.3654(5) 0.6109(3) 0.078(4) Uani 1 1 d . . . H155 H 0.3285 0.3787 0.6000 0.094 Uiso 1 1 calc R . . C156 C 0.4047(6) 0.3737(4) 0.6483(3) 0.064(3) Uani 1 1 d . . . H156 H 0.3676 0.3911 0.6637 0.076 Uiso 1 1 calc R . . C157 C 0.5310(5) 0.4350(3) 0.6903(3) 0.043(2) Uani 1 1 d . . . C158 C 0.4958(6) 0.4717(4) 0.6517(3) 0.062(3) Uani 1 1 d . . . H158 H 0.4672 0.4612 0.6330 0.075 Uiso 1 1 calc R . . C159 C 0.5028(8) 0.5252(5) 0.6402(4) 0.081(4) Uani 1 1 d . . . H159 H 0.4777 0.5510 0.6142 0.097 Uiso 1 1 calc R . . C160 C 0.5462(8) 0.5393(4) 0.6670(4) 0.079(4) Uani 1 1 d . . . H160 H 0.5525 0.5749 0.6588 0.095 Uiso 1 1 calc R . . C161 C 0.5800(8) 0.5038(4) 0.7046(4) 0.074(4) Uani 1 1 d . . . H161 H 0.6091 0.5144 0.7230 0.089 Uiso 1 1 calc R . . C162 C 0.5723(7) 0.4514(3) 0.7166(3) 0.055(3) Uani 1 1 d . . . H162 H 0.5960 0.4266 0.7434 0.066 Uiso 1 1 calc R . . C163 C 0.4378(5) 0.3699(3) 0.7475(3) 0.0320(18) Uani 1 1 d . . . C164 C 0.3869(5) 0.4161(4) 0.7467(3) 0.042(2) Uani 1 1 d . . . H164 H 0.3927 0.4484 0.7249 0.050 Uiso 1 1 calc R . . C165 C 0.3276(5) 0.4161(4) 0.7769(3) 0.043(2) Uani 1 1 d . . . H165 H 0.2946 0.4484 0.7764 0.052 Uiso 1 1 calc R . . C166 C 0.3169(4) 0.3692(4) 0.8077(3) 0.036(2) Uani 1 1 d . . . C167 C 0.3677(4) 0.3219(3) 0.8097(3) 0.036(2) Uani 1 1 d . . . H167 H 0.3617 0.2896 0.8315 0.043 Uiso 1 1 calc R . . C168 C 0.4273(4) 0.3226(3) 0.7792(3) 0.036(2) Uani 1 1 d . . . H168 H 0.4611 0.2905 0.7801 0.043 Uiso 1 1 calc R . . C169 C 0.2086(5) 0.3076(4) 0.8597(3) 0.048(3) Uani 1 1 d . . . C170 C 0.2026(7) 0.2863(6) 0.8280(4) 0.087(5) Uani 1 1 d . . . H170 H 0.2179 0.3035 0.7989 0.104 Uiso 1 1 calc R . . C171 C 0.1747(9) 0.2403(7) 0.8367(5) 0.121(7) Uani 1 1 d . . . H171 H 0.1713 0.2262 0.8139 0.146 Uiso 1 1 calc R . . C172 C 0.1523(7) 0.2154(6) 0.8780(4) 0.085(4) Uani 1 1 d . . . H172 H 0.1327 0.1840 0.8836 0.102 Uiso 1 1 calc R . . C173 C 0.1573(6) 0.2349(5) 0.9127(4) 0.064(3) Uani 1 1 d . . . H173 H 0.1420 0.2172 0.9417 0.077 Uiso 1 1 calc R . . C174 C 0.1858(6) 0.2816(4) 0.9025(3) 0.053(3) Uani 1 1 d . . . H174 H 0.1899 0.2960 0.9251 0.064 Uiso 1 1 calc R . . C175 C 0.1625(5) 0.4210(4) 0.8228(3) 0.050(3) Uani 1 1 d . . . C176 C 0.1409(7) 0.4313(6) 0.7789(4) 0.091(5) Uani 1 1 d . . . H176 H 0.1700 0.4114 0.7623 0.110 Uiso 1 1 calc R . . C177 C 0.0777(8) 0.4701(7) 0.7600(5) 0.111(6) Uani 1 1 d . . . H177 H 0.0615 0.4759 0.7307 0.133 Uiso 1 1 calc R . . C178 C 0.0369(6) 0.5012(5) 0.7831(5) 0.090(4) Uani 1 1 d . . . H178 H -0.0059 0.5287 0.7694 0.108 Uiso 1 1 calc R . . C179 C 0.0589(6) 0.4917(5) 0.8250(4) 0.062(3) Uani 1 1 d . . . H179 H 0.0312 0.5131 0.8408 0.074 Uiso 1 1 calc R . . C180 C 0.1219(5) 0.4509(4) 0.8458(3) 0.052(3) Uani 1 1 d . . . H180 H 0.1360 0.4443 0.8756 0.063 Uiso 1 1 calc R . . C181 C 0.4693(5) 0.4008(4) 0.8601(3) 0.039(2) Uani 1 1 d . . . C182 C 0.4881(5) 0.4423(4) 0.8391(3) 0.038(2) Uani 1 1 d . . . C183 C 0.5051(6) 0.4936(4) 0.8144(3) 0.043(2) Uani 1 1 d U . . C184 C 0.5789(6) 0.5052(4) 0.8164(3) 0.047(2) Uani 1 1 d U . . H184 H 0.6195 0.4785 0.8338 0.056 Uiso 1 1 calc R . . C185 C 0.5941(7) 0.5545(4) 0.7936(3) 0.063(3) Uani 1 1 d U . . H185 H 0.6445 0.5620 0.7949 0.075 Uiso 1 1 calc R . . C186 C 0.5320(9) 0.5938(4) 0.7682(4) 0.073(3) Uani 1 1 d U . . H186 H 0.5406 0.6283 0.7524 0.088 Uiso 1 1 calc R . . C187 C 0.4616(9) 0.5825(5) 0.7663(4) 0.081(4) Uani 1 1 d U . . H187 H 0.4218 0.6097 0.7488 0.097 Uiso 1 1 calc R . . C188 C 0.4423(6) 0.5327(4) 0.7887(3) 0.063(3) Uani 1 1 d U . . C189 C 0.4248(5) 0.2602(4) 0.9328(3) 0.041(2) Uani 1 1 d . . . C190 C 0.4137(5) 0.2186(4) 0.9586(3) 0.046(2) Uani 1 1 d . . . C191 C 0.3953(5) 0.1722(4) 0.9919(3) 0.045(2) Uani 1 1 d . . . C192 C 0.4457(6) 0.1442(4) 1.0285(3) 0.052(3) Uani 1 1 d . . . H192 H 0.4927 0.1556 1.0309 0.062 Uiso 1 1 calc R . . C193 C 0.4288(7) 0.1009(4) 1.0610(4) 0.060(3) Uani 1 1 d . . . H193 H 0.4640 0.0825 1.0855 0.072 Uiso 1 1 calc R . . C194 C 0.3613(8) 0.0840(5) 1.0582(4) 0.070(3) Uani 1 1 d . . . H194 H 0.3485 0.0542 1.0808 0.084 Uiso 1 1 calc R . . C195 C 0.3123(7) 0.1111(5) 1.0219(5) 0.078(4) Uani 1 1 d . . . H195 H 0.2662 0.0988 1.0195 0.094 Uiso 1 1 calc R . . C196 C 0.3275(6) 0.1557(4) 0.9887(4) 0.067(3) Uani 1 1 d . . . H196 H 0.2919 0.1742 0.9645 0.080 Uiso 1 1 calc R . . C197 C 0.6535(5) 0.3556(4) 0.9461(3) 0.0346(19) Uani 1 1 d . . . C198 C 0.6476(5) 0.4028(4) 0.9378(2) 0.0342(19) Uani 1 1 d . . . C199 C 0.6378(5) 0.4594(3) 0.9270(2) 0.0313(18) Uani 1 1 d . . . C200 C 0.7035(5) 0.4825(3) 0.9171(3) 0.040(2) Uani 1 1 d . . . H200 H 0.7543 0.4610 0.9203 0.048 Uiso 1 1 calc R . . C201 C 0.6942(6) 0.5366(4) 0.9029(3) 0.049(3) Uani 1 1 d . . . H201 H 0.7388 0.5524 0.8956 0.059 Uiso 1 1 calc R . . C202 C 0.6197(6) 0.5687(4) 0.8989(3) 0.043(2) Uani 1 1 d . . . H202 H 0.6134 0.6060 0.8886 0.052 Uiso 1 1 calc R . . C203 C 0.5553(6) 0.5451(4) 0.9100(3) 0.045(2) Uani 1 1 d . . . H203 H 0.5047 0.5664 0.9085 0.054 Uiso 1 1 calc R . . C204 C 0.5642(5) 0.4910(4) 0.9234(3) 0.038(2) Uani 1 1 d . . . H204 H 0.5194 0.4753 0.9301 0.045 Uiso 1 1 calc R . . C205 C 0.6535(5) 0.2024(3) 0.9717(3) 0.0340(19) Uani 1 1 d . . . C206 C 0.6494(5) 0.1568(3) 0.9792(3) 0.0344(19) Uani 1 1 d . . . C207 C 0.6447(5) 0.1023(3) 0.9904(3) 0.037(2) Uani 1 1 d . . . C208 C 0.6982(5) 0.0628(4) 1.0188(3) 0.043(2) Uani 1 1 d . . . H208 H 0.7410 0.0714 1.0302 0.051 Uiso 1 1 calc R . . C209 C 0.6900(6) 0.0091(4) 1.0315(3) 0.053(3) Uani 1 1 d . . . H209 H 0.7267 -0.0183 1.0514 0.063 Uiso 1 1 calc R . . C210 C 0.6269(6) -0.0020(4) 1.0141(3) 0.054(3) Uani 1 1 d . . . H210 H 0.6198 -0.0374 1.0229 0.065 Uiso 1 1 calc R . . C211 C 0.5743(6) 0.0370(4) 0.9844(3) 0.050(2) Uani 1 1 d . . . H211 H 0.5327 0.0283 0.9721 0.060 Uiso 1 1 calc R . . C212 C 0.5825(5) 0.0896(4) 0.9724(3) 0.041(2) Uani 1 1 d . . . H212 H 0.5461 0.1167 0.9521 0.049 Uiso 1 1 calc R . . C213 C 0.6799(5) 0.3442(3) 0.8201(2) 0.0331(19) Uani 1 1 d . . . C214 C 0.7153(5) 0.3801(3) 0.8132(3) 0.041(2) Uani 1 1 d . . . C215 C 0.7575(5) 0.4220(4) 0.8047(3) 0.044(2) Uani 1 1 d . . . C216 C 0.7648(7) 0.4547(4) 0.7608(3) 0.063(3) Uani 1 1 d . . . H216 H 0.7454 0.4472 0.7370 0.075 Uiso 1 1 calc R . . C217 C 0.8001(8) 0.4974(5) 0.7525(4) 0.086(4) Uani 1 1 d . . . H217 H 0.8032 0.5203 0.7231 0.104 Uiso 1 1 calc R . . C218 C 0.8315(7) 0.5071(5) 0.7875(4) 0.078(4) Uani 1 1 d . . . H218 H 0.8556 0.5367 0.7819 0.094 Uiso 1 1 calc R . . C219 C 0.8274(7) 0.4735(5) 0.8306(4) 0.071(3) Uani 1 1 d . . . H219 H 0.8502 0.4794 0.8542 0.085 Uiso 1 1 calc R . . C220 C 0.7903(6) 0.4316(4) 0.8389(3) 0.055(3) Uani 1 1 d . . . H220 H 0.7870 0.4090 0.8683 0.065 Uiso 1 1 calc R . . C221 C 0.5727(5) 0.2216(3) 0.8468(3) 0.0333(19) Uani 1 1 d . . . C222 C 0.5379(5) 0.1855(4) 0.8540(3) 0.037(2) Uani 1 1 d . . . C223 C 0.4964(5) 0.1436(3) 0.8618(3) 0.038(2) Uani 1 1 d . . . C224 C 0.5355(6) 0.0945(4) 0.8594(3) 0.044(2) Uani 1 1 d . . . H224 H 0.5894 0.0897 0.8527 0.053 Uiso 1 1 calc R . . C225 C 0.4970(7) 0.0533(4) 0.8667(3) 0.055(3) Uani 1 1 d . . . H225 H 0.5236 0.0204 0.8648 0.067 Uiso 1 1 calc R . . C226 C 0.4192(8) 0.0611(5) 0.8768(3) 0.067(3) Uani 1 1 d . . . H226 H 0.3922 0.0329 0.8823 0.080 Uiso 1 1 calc R . . C227 C 0.3786(7) 0.1094(5) 0.8793(3) 0.063(3) Uani 1 1 d . . . H227 H 0.3247 0.1142 0.8859 0.075 Uiso 1 1 calc R . . C228 C 0.4183(6) 0.1497(4) 0.8719(3) 0.051(2) Uani 1 1 d . . . H228 H 0.3913 0.1825 0.8737 0.061 Uiso 1 1 calc R . . C229 C 0.7344(5) 0.2949(4) 0.6069(3) 0.037(2) Uani 1 1 d . . . C230 C 0.7191(5) 0.3389(4) 0.5803(3) 0.042(2) Uani 1 1 d . . . C231 C 0.7026(8) 0.3923(5) 0.5492(5) 0.0902(19) Uani 1 1 d . . . C232 C 0.7578(9) 0.4129(5) 0.5216(5) 0.0902(19) Uani 1 1 d . . . H232 H 0.8090 0.3922 0.5235 0.108 Uiso 1 1 calc R . . C233 C 0.7415(8) 0.4634(4) 0.4906(5) 0.0902(19) Uani 1 1 d . . . H233 H 0.7807 0.4761 0.4708 0.108 Uiso 1 1 calc R . . C234 C 0.6715(8) 0.4940(5) 0.4884(5) 0.0902(19) Uani 1 1 d . . . H234 H 0.6615 0.5294 0.4688 0.108 Uiso 1 1 calc R . . C235 C 0.6133(8) 0.4739(5) 0.5150(5) 0.0902(19) Uani 1 1 d . . . H235 H 0.5619 0.4946 0.5115 0.108 Uiso 1 1 calc R . . C236 C 0.6285(8) 0.4233(4) 0.5471(5) 0.0902(19) Uani 1 1 d . . . H236 H 0.5892 0.4108 0.5668 0.108 Uiso 1 1 calc R . . C237 C 0.8058(5) 0.1461(4) 0.6837(3) 0.0350(19) Uani 1 1 d . . . C238 C 0.8299(5) 0.0992(4) 0.7044(3) 0.035(2) Uani 1 1 d . . . C239 C 0.8562(5) 0.0438(3) 0.7310(3) 0.0360(19) Uani 1 1 d . . . C240 C 0.8313(5) 0.0046(4) 0.7198(3) 0.046(2) Uani 1 1 d . . . H240 H 0.7975 0.0143 0.6948 0.055 Uiso 1 1 calc R . . C241 C 0.8551(7) -0.0483(4) 0.7445(4) 0.066(3) Uani 1 1 d . . . H241 H 0.8395 -0.0747 0.7359 0.079 Uiso 1 1 calc R . . C242 C 0.9012(6) -0.0618(4) 0.7812(4) 0.063(3) Uani 1 1 d . . . H242 H 0.9157 -0.0979 0.7990 0.076 Uiso 1 1 calc R . . C243 C 0.9268(6) -0.0244(5) 0.7929(3) 0.060(3) Uani 1 1 d . . . H243 H 0.9601 -0.0347 0.8181 0.072 Uiso 1 1 calc R . . C244 C 0.9045(6) 0.0286(4) 0.7678(3) 0.053(3) Uani 1 1 d . . . H244 H 0.9225 0.0545 0.7761 0.064 Uiso 1 1 calc R . . C245 C 0.6562(5) 0.2307(4) 0.5268(3) 0.039(2) Uani 1 1 d . . . C246 C 0.6029(6) 0.2676(4) 0.5130(3) 0.049(2) Uani 1 1 d . . . C247 C 0.5348(4) 0.3090(3) 0.4966(2) 0.0900(17) Uani 1 1 d GU . . C248 C 0.4631(5) 0.2963(3) 0.4927(3) 0.0900(17) Uani 1 1 d GU . . H248 H 0.4588 0.2604 0.5006 0.108 Uiso 1 1 calc R . . C249 C 0.3976(4) 0.3361(4) 0.4770(3) 0.0900(17) Uani 1 1 d GU . . H249 H 0.3485 0.3274 0.4743 0.108 Uiso 1 1 calc R . . C250 C 0.4038(4) 0.3887(3) 0.4654(2) 0.0900(17) Uani 1 1 d GU . . H250 H 0.3591 0.4159 0.4547 0.108 Uiso 1 1 calc R . . C251 C 0.4756(5) 0.4014(3) 0.4694(3) 0.0900(17) Uani 1 1 d GU . . H251 H 0.4799 0.4373 0.4614 0.108 Uiso 1 1 calc R . . C252 C 0.5411(4) 0.3616(4) 0.4850(3) 0.0900(17) Uani 1 1 d GU . . H252 H 0.5901 0.3703 0.4877 0.108 Uiso 1 1 calc R . . C253 C 0.8046(5) 0.0929(4) 0.5722(3) 0.035(2) Uani 1 1 d . . . C254 C 0.8462(5) 0.0498(4) 0.5860(3) 0.037(2) Uani 1 1 d . . . C255 C 0.8972(5) -0.0015(4) 0.6011(3) 0.046(2) Uani 1 1 d . . . C256 C 0.8717(7) -0.0444(4) 0.6308(3) 0.064(3) Uani 1 1 d . . . H256 H 0.8194 -0.0404 0.6405 0.077 Uiso 1 1 calc R . . C257 C 0.9208(8) -0.0918(5) 0.6460(4) 0.091(5) Uani 1 1 d . . . H257 H 0.9028 -0.1210 0.6665 0.109 Uiso 1 1 calc R . . C258 C 0.9969(7) -0.0980(5) 0.6320(4) 0.071(4) Uani 1 1 d . . . H258 H 1.0314 -0.1311 0.6439 0.086 Uiso 1 1 calc R . . C259 C 1.0237(6) -0.0566(5) 0.6007(5) 0.067(3) Uani 1 1 d . . . H259 H 1.0753 -0.0612 0.5899 0.081 Uiso 1 1 calc R . . C260 C 0.9729(5) -0.0090(4) 0.5859(4) 0.055(3) Uani 1 1 d . . . H260 H 0.9900 0.0199 0.5645 0.066 Uiso 1 1 calc R . . C261 C 0.8701(6) 0.2813(5) 0.5056(3) 0.053(3) Uani 1 1 d . . . C262 C 0.8401(6) 0.3176(5) 0.4750(4) 0.057(3) Uani 1 1 d . . . C263 C 0.8093(7) 0.3628(5) 0.4370(4) 0.073(3) Uani 1 1 d U . . C264 C 0.7376(9) 0.3657(7) 0.4185(5) 0.099(4) Uani 1 1 d U . . H264 H 0.7084 0.3386 0.4301 0.118 Uiso 1 1 calc R . . C265 C 0.7093(11) 0.4121(8) 0.3807(6) 0.125(6) Uani 1 1 d U . . H265 H 0.6615 0.4158 0.3660 0.150 Uiso 1 1 calc R . . C266 C 0.7540(12) 0.4514(8) 0.3663(6) 0.134(6) Uani 1 1 d U . . H266 H 0.7334 0.4817 0.3420 0.161 Uiso 1 1 calc R . . C267 C 0.8239(11) 0.4505(7) 0.3838(6) 0.124(6) Uani 1 1 d U . . H267 H 0.8506 0.4791 0.3731 0.149 Uiso 1 1 calc R . . C268 C 0.8546(9) 0.4027(5) 0.4200(4) 0.086(4) Uani 1 1 d U . . H268 H 0.9050 0.3980 0.4324 0.103 Uiso 1 1 calc R . . C269 C 0.9803(6) 0.1536(5) 0.6022(3) 0.054(3) Uani 1 1 d . . . C270 C 1.0121(5) 0.1153(5) 0.6319(4) 0.052(3) Uani 1 1 d . . . C271 C 1.0553(5) 0.0715(4) 0.6673(3) 0.049(2) Uani 1 1 d . . . C272 C 1.1163(5) 0.0769(4) 0.6895(3) 0.051(2) Uani 1 1 d . . . H272 H 1.1298 0.1105 0.6820 0.061 Uiso 1 1 calc R . . C273 C 1.1583(7) 0.0353(5) 0.7220(4) 0.067(3) Uani 1 1 d . . . H273 H 1.2023 0.0396 0.7356 0.081 Uiso 1 1 calc R . . C274 C 1.1363(7) -0.0135(5) 0.7352(4) 0.073(3) Uani 1 1 d . . . H274 H 1.1639 -0.0425 0.7584 0.088 Uiso 1 1 calc R . . C275 C 1.0733(8) -0.0191(5) 0.7136(5) 0.076(4) Uani 1 1 d . . . H275 H 1.0579 -0.0522 0.7224 0.091 Uiso 1 1 calc R . . C276 C 1.0329(7) 0.0221(5) 0.6800(4) 0.064(3) Uani 1 1 d . . . H276 H 0.9903 0.0175 0.6654 0.076 Uiso 1 1 calc R . . C277 C 0.9777(7) 0.4818(5) 0.4570(4) 0.064(3) Uani 1 1 d . . . C278 C 1.0064(7) 0.5228(5) 0.4247(4) 0.072(3) Uani 1 1 d . . . H27A H 1.0580 0.5245 0.4342 0.107 Uiso 1 1 calc R . . H27B H 0.9704 0.5564 0.4207 0.107 Uiso 1 1 calc R . . H27C H 1.0108 0.5158 0.3968 0.107 Uiso 1 1 calc R . . C279 C 0.3328(14) 0.0853(11) 0.2974(10) 0.26(2) Uani 1 1 d D . . C280 C 0.3668(14) 0.1289(7) 0.2709(7) 0.173(9) Uani 1 1 d D . . H28A H 0.3616 0.1330 0.2397 0.259 Uiso 1 1 calc R . . H28B H 0.4222 0.1221 0.2791 0.259 Uiso 1 1 calc R . . H28C H 0.3396 0.1612 0.2758 0.259 Uiso 1 1 calc R . . C281 C 0.9004(7) 0.4354(5) 0.1077(5) 0.071(3) Uani 1 1 d . . . C282 C 0.8641(7) 0.4042(6) 0.1462(5) 0.091(4) Uani 1 1 d . . . H28D H 0.9011 0.3906 0.1714 0.137 Uiso 1 1 calc R . . H28E H 0.8494 0.3746 0.1402 0.137 Uiso 1 1 calc R . . H28F H 0.8172 0.4263 0.1530 0.137 Uiso 1 1 calc R . . N4 N 0.2172(9) 0.2668(6) 0.0157(5) 0.044(4) Uani 0.512(10) 1 d PDU C 5 C283 C 0.1585(10) 0.2846(9) 0.0251(7) 0.067(6) Uani 0.512(10) 1 d PDU C 5 C284 C 0.0864(13) 0.2971(12) 0.0463(10) 0.106(10) Uani 0.512(10) 1 d PDU C 5 H28G H 0.0427 0.2931 0.0305 0.159 Uiso 0.512(10) 1 calc PR C 5 H28H H 0.0786 0.3336 0.0459 0.159 Uiso 0.512(10) 1 calc PR C 5 H28I H 0.0890 0.2732 0.0769 0.159 Uiso 0.512(10) 1 calc PR C 5 N4B N -0.0982(9) 0.2953(7) 0.1184(6) 0.055(5) Uani 0.488(10) 1 d PDU C 6 C28B C -0.0409(10) 0.2980(8) 0.1033(6) 0.051(5) Uani 0.488(10) 1 d PDU C 6 C28C C 0.0287(11) 0.2994(10) 0.0776(8) 0.075(7) Uani 0.488(10) 1 d PDU C 6 H28J H 0.0366 0.2710 0.0651 0.113 Uiso 0.488(10) 1 calc PR C 6 H28K H 0.0738 0.2948 0.0965 0.113 Uiso 0.488(10) 1 calc PR C 6 H28L H 0.0229 0.3335 0.0538 0.113 Uiso 0.488(10) 1 calc PR C 6 C285 C 0.2388(10) 0.3547(10) 0.3374(10) 0.225(12) Uani 1 1 d DU . . H28M H 0.2321 0.3593 0.3059 0.270 Uiso 1 1 calc R . . H28N H 0.2387 0.3172 0.3544 0.270 Uiso 1 1 calc R . . C286 C 0.3132(9) 0.3639(6) 0.3431(6) 0.111(5) Uani 1 1 d DU . . H28O H 0.3241 0.3934 0.3178 0.167 Uiso 1 1 calc R . . H28P H 0.3528 0.3321 0.3455 0.167 Uiso 1 1 calc R . . H28Q H 0.3147 0.3726 0.3701 0.167 Uiso 1 1 calc R . . C287 C 0.0990(11) 0.3759(9) 0.3429(8) 0.181(9) Uani 1 1 d DU . . H28R H 0.0939 0.3753 0.3126 0.217 Uiso 1 1 calc R . . H28S H 0.0928 0.3411 0.3639 0.217 Uiso 1 1 calc R . . C288 C 0.0403(10) 0.4154(8) 0.3493(6) 0.137(6) Uani 1 1 d DU . . H28T H 0.0470 0.4173 0.3787 0.206 Uiso 1 1 calc R . . H28U H -0.0110 0.4073 0.3468 0.206 Uiso 1 1 calc R . . H28V H 0.0438 0.4494 0.3269 0.206 Uiso 1 1 calc R . . N5 N 0.7496(11) 0.4303(11) 0.2377(7) 0.196(10) Uani 1 1 d . . . C289 C 0.7964(13) 0.4129(13) 0.2614(10) 0.184(13) Uani 1 1 d . . . C290 C 0.8601(11) 0.3833(11) 0.2957(7) 0.206(13) Uani 1 1 d . . . H29A H 0.8473 0.3918 0.3226 0.309 Uiso 1 1 calc R . . H29B H 0.9098 0.3934 0.2846 0.309 Uiso 1 1 calc R . . H29C H 0.8648 0.3453 0.3022 0.309 Uiso 1 1 calc R . . O2 O 0.8381(11) 0.0090(7) 0.1234(6) 0.220(5) Uani 1 1 d DU . . C291 C 0.8225(16) -0.0167(11) 0.1656(6) 0.220(5) Uani 1 1 d DU . . H29D H 0.8045 0.0090 0.1810 0.264 Uiso 1 1 calc R . . H29E H 0.8708 -0.0407 0.1809 0.264 Uiso 1 1 calc R . . C292 C 0.7634(15) -0.0466(10) 0.1672(9) 0.220(5) Uani 1 1 d DU . . H29F H 0.7345 -0.0504 0.1945 0.329 Uiso 1 1 calc R . . H29G H 0.7880 -0.0817 0.1664 0.329 Uiso 1 1 calc R . . H29H H 0.7273 -0.0283 0.1418 0.329 Uiso 1 1 calc R . . C293 C 0.8915(14) 0.0402(11) 0.1172(8) 0.220(5) Uani 1 1 d DU . . H29I H 0.9445 0.0182 0.1255 0.264 Uiso 1 1 calc R . . H29J H 0.8797 0.0626 0.1360 0.264 Uiso 1 1 calc R . . C294 C 0.8888(15) 0.0722(10) 0.0723(8) 0.220(5) Uani 1 1 d DU . . H29K H 0.8879 0.0505 0.0538 0.329 Uiso 1 1 calc R . . H29L H 0.9350 0.0883 0.0658 0.329 Uiso 1 1 calc R . . H29M H 0.8415 0.1000 0.0662 0.329 Uiso 1 1 calc R . . N6 N 0.8241(12) 0.1384(10) 0.1720(7) 0.243(11) Uani 1 1 d DU . . C295 C 0.7822(10) 0.1481(7) 0.1981(6) 0.141(7) Uani 1 1 d DU . . C296 C 0.7083(8) 0.1550(6) 0.2195(5) 0.098(4) Uani 1 1 d DU . . H29N H 0.6763 0.1895 0.2033 0.147 Uiso 1 1 calc R . . H29O H 0.7177 0.1532 0.2498 0.147 Uiso 1 1 calc R . . H29P H 0.6808 0.1271 0.2200 0.147 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.02567(16) 0.04410(19) 0.04181(18) -0.02807(16) -0.00309(13) -0.00330(14) Au2 0.02404(16) 0.0485(2) 0.0446(2) -0.02190(17) 0.00012(14) -0.00268(15) Au3 0.02956(16) 0.02879(16) 0.02174(14) -0.01171(13) -0.00404(12) 0.00106(12) Au4 0.03195(17) 0.03666(18) 0.02427(15) -0.01305(14) -0.00555(12) -0.00326(14) Au5 0.03642(18) 0.03196(17) 0.02070(15) -0.01248(13) 0.00230(12) 0.00120(13) Au6 0.02709(15) 0.02324(15) 0.01933(14) -0.00982(12) -0.00354(11) -0.00111(12) Au7 0.02649(15) 0.02504(15) 0.02032(14) -0.00913(12) -0.00014(11) 0.00231(12) Au8 0.02404(15) 0.02724(15) 0.02206(14) -0.01294(12) -0.00125(11) -0.00514(12) Au9 0.02393(15) 0.02381(15) 0.02246(14) -0.01149(12) 0.00213(11) -0.00449(12) Au10 0.02919(16) 0.04248(19) 0.02777(16) -0.02344(15) 0.00373(12) -0.00676(14) Au11 0.02459(16) 0.0454(2) 0.04533(19) -0.03182(17) -0.00537(14) -0.00270(14) Au12 0.02146(16) 0.0598(2) 0.03819(18) -0.03460(17) -0.00154(13) -0.00236(15) Au13 0.03390(19) 0.0787(3) 0.0408(2) -0.0201(2) 0.00695(15) -0.02751(19) Au14 0.02703(16) 0.02587(15) 0.02810(15) -0.01190(13) -0.00126(12) -0.00760(12) Ag1 0.0283(3) 0.0425(4) 0.0253(3) -0.0151(3) -0.0002(2) -0.0050(3) Ag2 0.0283(3) 0.0348(3) 0.0230(3) -0.0139(3) -0.0009(2) -0.0008(3) Ag3 0.0262(3) 0.0407(4) 0.0315(3) -0.0229(3) 0.0029(2) -0.0088(3) Ag4 0.0442(4) 0.0414(4) 0.0388(4) -0.0237(3) 0.0093(3) -0.0087(3) P1 0.0290(11) 0.0300(11) 0.0362(12) -0.0164(10) -0.0049(9) -0.0032(9) P2 0.0348(12) 0.0260(11) 0.0223(10) -0.0094(9) -0.0011(8) -0.0008(9) P3 0.0291(11) 0.0282(11) 0.0220(10) -0.0127(9) -0.0065(8) 0.0000(8) P4 0.0279(10) 0.0258(10) 0.0201(9) -0.0113(8) -0.0026(8) -0.0021(8) P5 0.0243(10) 0.0341(11) 0.0262(10) -0.0149(9) -0.0012(8) -0.0085(9) P6 0.0354(13) 0.113(2) 0.0559(16) -0.0657(17) 0.0150(12) -0.0340(15) P7 0.0251(11) 0.0414(12) 0.0326(11) -0.0253(10) -0.0091(9) 0.0075(9) P8 0.0298(11) 0.0351(12) 0.0389(12) -0.0207(10) -0.0041(9) -0.0076(9) P9 0.0251(10) 0.0262(10) 0.0240(10) -0.0106(8) 0.0022(8) -0.0074(8) P10 0.0268(10) 0.0306(11) 0.0224(10) -0.0123(9) 0.0021(8) -0.0076(9) P11 0.0392(13) 0.0362(12) 0.0240(10) -0.0128(10) -0.0015(9) 0.0107(10) P12 0.0220(11) 0.0568(15) 0.0444(13) -0.0338(12) -0.0018(9) -0.0042(10) P13 0.034(3) 0.042(3) 0.040(3) -0.013(2) -0.019(2) 0.007(2) F1 0.062(8) 0.070(8) 0.042(6) -0.016(6) -0.006(5) 0.003(6) F2 0.104(11) 0.063(8) 0.048(7) -0.022(6) 0.016(7) -0.034(8) F3 0.052(7) 0.042(6) 0.059(7) 0.002(6) -0.035(6) 0.005(5) F4 0.044(7) 0.064(8) 0.084(9) -0.036(7) -0.026(6) 0.004(6) F5 0.057(7) 0.075(8) 0.073(8) -0.045(7) 0.035(6) -0.034(6) F6 0.089(9) 0.055(7) 0.035(6) -0.010(6) -0.007(6) 0.002(7) P18 0.042(3) 0.093(4) 0.052(3) 0.020(3) -0.019(2) -0.017(3) F31 0.094(8) 0.151(10) 0.099(9) 0.003(7) 0.013(7) -0.011(7) F32 0.156(10) 0.111(9) 0.099(9) -0.046(7) -0.023(7) -0.013(8) F33 0.075(7) 0.077(7) 0.098(8) -0.027(6) 0.004(6) -0.006(6) F34 0.178(13) 0.188(13) 0.221(14) -0.062(9) -0.011(9) -0.026(9) F35 0.084(7) 0.073(7) 0.076(7) -0.006(6) -0.016(6) -0.020(6) F36 0.081(8) 0.110(9) 0.106(8) -0.016(7) -0.005(6) -0.018(7) P14 0.072(2) 0.151(4) 0.0553(19) -0.050(2) 0.0184(16) -0.061(2) P15 0.0545(15) 0.0459(14) 0.0375(13) -0.0118(11) -0.0055(11) -0.0253(12) P16 0.028(3) 0.039(3) 0.019(3) -0.006(2) 0.004(2) -0.001(2) F19 0.075(9) 0.103(10) 0.070(8) -0.020(7) 0.003(7) -0.022(7) F20 0.094(9) 0.070(8) 0.084(9) -0.046(7) 0.014(7) -0.022(7) F21 0.092(9) 0.100(10) 0.077(9) -0.034(8) 0.008(7) 0.000(7) F22 0.073(8) 0.063(8) 0.074(8) -0.019(7) 0.006(7) -0.007(7) F23 0.079(8) 0.071(8) 0.063(8) -0.020(7) 0.006(6) -0.030(7) F24 0.082(9) 0.065(8) 0.075(8) -0.008(7) 0.004(7) -0.025(7) P17 0.035(2) 0.044(2) 0.053(2) -0.0189(19) 0.0045(17) -0.0064(17) F25 0.074(7) 0.066(6) 0.059(6) -0.013(5) 0.019(5) 0.012(5) F26 0.052(5) 0.053(5) 0.034(4) -0.007(4) 0.004(4) 0.003(4) F27 0.098(9) 0.097(9) 0.092(9) -0.040(7) 0.013(7) 0.009(7) F28 0.079(7) 0.100(8) 0.063(6) -0.045(6) 0.043(5) -0.032(6) F29 0.093(9) 0.172(13) 0.128(11) -0.094(10) 0.033(8) -0.073(9) F30 0.097(8) 0.102(9) 0.085(8) -0.041(7) 0.036(6) -0.059(7) F7 0.093(6) 0.133(7) 0.088(5) -0.054(5) 0.015(4) -0.026(5) F8 0.128(7) 0.193(10) 0.045(4) -0.022(5) 0.001(4) -0.046(7) F9 0.090(6) 0.165(8) 0.114(6) -0.101(6) 0.010(5) -0.029(5) F10 0.106(6) 0.096(5) 0.059(4) -0.028(4) 0.018(4) -0.036(4) F11 0.084(5) 0.164(7) 0.054(4) -0.046(5) 0.009(3) -0.067(5) F12 0.095(6) 0.249(12) 0.132(7) -0.136(8) 0.023(5) -0.081(7) F13 0.073(4) 0.061(4) 0.088(5) -0.027(4) -0.019(4) 0.000(3) F14 0.078(4) 0.083(4) 0.057(4) 0.002(3) -0.018(3) -0.054(4) F15 0.098(5) 0.106(6) 0.096(5) -0.074(5) 0.024(4) -0.043(4) F16 0.079(4) 0.078(4) 0.047(3) -0.003(3) 0.000(3) -0.054(4) F17 0.089(5) 0.100(5) 0.040(3) 0.008(3) -0.023(3) -0.064(4) F18 0.067(4) 0.046(3) 0.054(3) -0.014(3) -0.026(3) -0.009(3) O1 0.200(10) 0.193(10) 0.191(10) -0.074(8) 0.015(8) -0.045(8) N1 0.097(9) 0.070(7) 0.087(8) -0.006(7) -0.035(7) -0.008(7) N2 0.126(15) 0.24(2) 0.21(2) -0.15(2) 0.017(14) -0.025(15) N3 0.098(9) 0.094(9) 0.075(8) 0.002(7) 0.010(7) 0.028(7) C1 0.028(4) 0.028(4) 0.034(4) -0.014(4) -0.006(3) 0.001(3) C2 0.033(5) 0.050(6) 0.037(5) -0.028(4) -0.002(4) 0.004(4) C3 0.051(6) 0.037(5) 0.031(5) -0.010(4) 0.005(4) -0.014(4) C4 0.040(5) 0.032(5) 0.043(5) -0.011(4) -0.006(4) -0.007(4) C5 0.046(5) 0.031(5) 0.033(5) -0.012(4) -0.011(4) -0.004(4) C6 0.047(5) 0.034(5) 0.026(4) -0.013(4) -0.007(4) -0.011(4) C7 0.034(5) 0.030(4) 0.039(5) -0.016(4) -0.004(4) -0.006(4) C8 0.043(5) 0.045(5) 0.037(5) -0.013(4) -0.002(4) 0.002(4) C9 0.040(6) 0.056(6) 0.064(7) -0.022(6) 0.004(5) -0.003(5) C10 0.043(6) 0.055(6) 0.046(6) -0.012(5) 0.013(4) -0.018(5) C11 0.044(6) 0.050(6) 0.043(5) -0.010(5) -0.001(4) -0.016(5) C12 0.040(5) 0.030(5) 0.043(5) -0.003(4) -0.003(4) -0.015(4) C13 0.028(4) 0.026(4) 0.032(4) -0.013(4) -0.009(3) 0.006(3) C14 0.040(5) 0.033(5) 0.058(6) -0.026(4) -0.006(4) -0.005(4) C15 0.048(5) 0.021(4) 0.039(5) -0.012(4) -0.008(4) -0.003(4) C16 0.029(4) 0.029(4) 0.027(4) -0.007(3) -0.003(3) -0.002(3) C17 0.028(4) 0.027(4) 0.028(4) -0.008(3) -0.002(3) -0.008(3) C18 0.033(4) 0.023(4) 0.035(4) -0.006(4) -0.001(4) -0.005(3) C19 0.043(5) 0.026(4) 0.019(4) -0.011(3) -0.002(3) 0.001(4) C20 0.053(6) 0.036(5) 0.033(5) -0.017(4) 0.005(4) -0.005(4) C21 0.065(7) 0.052(6) 0.040(5) -0.032(5) 0.010(5) -0.005(5) C22 0.061(7) 0.055(6) 0.032(5) -0.027(5) 0.000(4) -0.004(5) C23 0.045(6) 0.053(6) 0.041(5) -0.023(5) -0.010(4) -0.007(5) C24 0.044(5) 0.028(4) 0.026(4) -0.006(4) -0.010(4) 0.001(4) C25 0.049(5) 0.020(4) 0.029(4) -0.013(3) -0.006(4) -0.002(4) C26 0.048(6) 0.044(6) 0.051(6) -0.025(5) 0.015(5) -0.007(4) C27 0.075(7) 0.042(6) 0.051(6) -0.015(5) 0.020(5) -0.026(5) C28 0.097(8) 0.020(5) 0.039(5) 0.000(4) 0.006(5) -0.011(5) C29 0.113(10) 0.028(5) 0.053(6) -0.012(5) 0.023(6) -0.007(6) C30 0.080(7) 0.038(6) 0.038(5) -0.014(5) 0.018(5) 0.002(5) C31 0.034(4) 0.029(4) 0.028(4) -0.011(3) -0.010(3) -0.004(3) C32 0.046(6) 0.088(7) 0.065(6) -0.001(5) -0.006(5) 0.002(5) C33 0.071(7) 0.122(9) 0.075(7) 0.006(6) 0.001(6) 0.006(7) C34 0.046(5) 0.058(6) 0.059(6) 0.001(5) -0.021(5) 0.005(5) C35 0.036(5) 0.060(6) 0.059(6) -0.023(5) -0.006(4) -0.001(4) C36 0.043(5) 0.061(6) 0.042(5) -0.014(4) -0.008(4) 0.007(4) C37 0.031(4) 0.037(5) 0.034(4) -0.020(4) -0.010(4) -0.002(4) C38 0.053(6) 0.030(5) 0.034(5) -0.008(4) -0.001(4) -0.006(4) C39 0.073(7) 0.037(5) 0.047(6) -0.019(5) -0.005(5) -0.009(5) C40 0.057(6) 0.033(5) 0.062(7) -0.006(5) -0.023(5) -0.014(5) C41 0.061(7) 0.053(6) 0.060(7) -0.020(5) 0.007(5) -0.023(5) C42 0.044(5) 0.050(6) 0.060(6) -0.032(5) 0.010(5) -0.022(5) C43 0.032(4) 0.021(4) 0.024(4) -0.010(3) -0.005(3) -0.005(3) C44 0.048(5) 0.032(5) 0.028(4) -0.015(4) -0.015(4) 0.005(4) C45 0.043(5) 0.025(4) 0.032(4) -0.014(4) -0.016(4) 0.003(4) C46 0.032(4) 0.024(4) 0.026(4) -0.010(3) 0.000(3) -0.003(3) C47 0.034(4) 0.027(4) 0.026(4) -0.010(3) 0.000(3) -0.001(3) C48 0.031(4) 0.024(4) 0.027(4) -0.010(3) 0.001(3) -0.007(3) C49 0.027(4) 0.027(4) 0.025(4) -0.014(3) -0.008(3) -0.004(3) C50 0.034(5) 0.034(5) 0.033(4) -0.017(4) 0.004(4) -0.004(4) C51 0.046(6) 0.052(6) 0.041(5) -0.025(5) 0.013(4) -0.017(5) C52 0.053(6) 0.035(5) 0.029(4) -0.010(4) -0.011(4) -0.008(4) C53 0.041(5) 0.023(4) 0.043(5) -0.007(4) -0.014(4) 0.005(4) C54 0.035(5) 0.030(4) 0.030(4) -0.011(4) -0.004(3) -0.007(4) C55 0.030(4) 0.029(4) 0.031(4) -0.017(4) 0.005(3) -0.010(3) C56 0.040(5) 0.031(5) 0.037(5) -0.008(4) -0.003(4) -0.005(4) C57 0.044(5) 0.053(6) 0.027(4) -0.015(4) 0.007(4) 0.005(4) C58 0.047(6) 0.055(6) 0.063(7) -0.030(5) 0.024(5) -0.016(5) C59 0.044(6) 0.083(8) 0.080(8) -0.052(7) 0.009(5) -0.033(6) C60 0.041(6) 0.077(7) 0.055(6) -0.044(6) 0.010(5) -0.020(5) C61 0.029(4) 0.053(5) 0.018(4) -0.016(4) 0.001(3) -0.011(4) C62 0.033(5) 0.057(6) 0.065(6) -0.040(5) 0.001(4) -0.010(4) C63 0.028(5) 0.086(8) 0.085(8) -0.064(7) -0.008(5) 0.004(5) C64 0.022(5) 0.103(9) 0.075(7) -0.063(7) 0.008(5) -0.011(6) C65 0.032(6) 0.103(10) 0.051(6) -0.016(6) 0.013(5) -0.030(6) C66 0.039(5) 0.072(7) 0.041(5) -0.017(5) 0.007(4) -0.020(5) C67 0.029(4) 0.041(5) 0.027(4) -0.017(4) 0.000(3) -0.011(4) C68 0.033(5) 0.033(5) 0.029(4) -0.010(4) -0.002(3) -0.010(4) C69 0.036(5) 0.038(5) 0.029(4) -0.017(4) -0.002(3) 0.002(4) C70 0.053(6) 0.038(5) 0.037(5) -0.008(4) 0.003(4) -0.011(4) C71 0.063(7) 0.036(5) 0.048(6) -0.007(5) -0.005(5) -0.025(5) C72 0.043(5) 0.041(5) 0.043(5) -0.016(4) -0.007(4) -0.017(4) C73 0.030(4) 0.044(5) 0.031(4) -0.018(4) 0.005(3) -0.017(4) C74 0.033(5) 0.064(6) 0.037(5) -0.030(5) -0.006(4) -0.004(4) C75 0.041(5) 0.086(8) 0.046(6) -0.045(6) 0.002(4) -0.016(5) C76 0.030(5) 0.089(7) 0.047(5) -0.051(6) 0.021(4) -0.035(5) C77 0.039(5) 0.070(7) 0.048(6) -0.039(5) 0.008(4) -0.020(5) C78 0.031(5) 0.049(5) 0.039(5) -0.023(4) 0.003(4) -0.011(4) C79 0.101(9) 0.134(11) 0.070(7) -0.078(8) 0.043(7) -0.094(9) C80 0.118(11) 0.099(10) 0.066(7) -0.060(7) 0.031(7) -0.069(9) C81 0.149(14) 0.130(13) 0.100(11) -0.082(11) 0.019(10) -0.084(12) C82 0.173(17) 0.144(15) 0.103(12) -0.044(12) 0.019(12) -0.122(14) C83 0.198(19) 0.181(18) 0.116(13) -0.103(14) 0.077(13) -0.150(16) C84 0.130(12) 0.153(14) 0.102(10) -0.097(11) 0.056(9) -0.110(11) C85 0.079(3) 0.139(4) 0.104(3) -0.048(3) 0.007(3) -0.018(3) C86 0.079(3) 0.139(4) 0.104(3) -0.048(3) 0.007(3) -0.018(3) C87 0.079(3) 0.139(4) 0.104(3) -0.048(3) 0.007(3) -0.018(3) C88 0.079(3) 0.139(4) 0.104(3) -0.048(3) 0.007(3) -0.018(3) C89 0.079(3) 0.139(4) 0.104(3) -0.048(3) 0.007(3) -0.018(3) C90 0.079(3) 0.139(4) 0.104(3) -0.048(3) 0.007(3) -0.018(3) C91 0.030(4) 0.045(5) 0.023(4) -0.019(4) -0.010(3) 0.009(4) C92 0.031(5) 0.053(6) 0.045(5) -0.036(5) -0.011(4) 0.003(4) C93 0.032(5) 0.066(6) 0.048(5) -0.043(5) -0.002(4) 0.006(4) C94 0.041(5) 0.058(6) 0.047(5) -0.040(5) -0.001(4) 0.003(5) C95 0.038(5) 0.052(6) 0.057(6) -0.033(5) -0.010(4) -0.006(4) C96 0.028(4) 0.057(6) 0.037(5) -0.028(4) -0.008(4) -0.002(4) C97 0.046(6) 0.063(6) 0.036(5) -0.032(5) -0.022(4) 0.026(5) C98 0.070(7) 0.082(8) 0.036(5) -0.032(6) -0.023(5) 0.046(6) C99 0.155(14) 0.118(11) 0.038(6) -0.040(7) -0.028(7) 0.102(10) C100 0.225(19) 0.148(14) 0.026(6) -0.019(8) -0.016(9) 0.147(14) C101 0.163(15) 0.109(12) 0.040(7) -0.007(7) -0.002(8) 0.083(11) C102 0.101(10) 0.078(8) 0.043(6) -0.019(6) -0.011(6) 0.061(7) C103 0.026(4) 0.031(4) 0.029(4) -0.019(4) -0.008(3) 0.003(3) C104 0.043(6) 0.036(6) 0.083(8) -0.009(5) -0.024(5) 0.006(5) C105 0.039(6) 0.020(5) 0.116(9) -0.005(5) -0.017(6) -0.018(4) C106 0.034(5) 0.029(4) 0.039(5) -0.016(4) -0.002(4) -0.004(4) C107 0.031(5) 0.031(5) 0.036(5) 0.001(4) -0.010(4) -0.005(4) C108 0.031(5) 0.031(5) 0.055(6) 0.000(4) -0.014(4) -0.013(4) C109 0.081(3) 0.130(3) 0.062(3) -0.017(3) 0.001(2) -0.034(3) C110 0.081(3) 0.130(3) 0.062(3) -0.017(3) 0.001(2) -0.034(3) C111 0.081(3) 0.130(3) 0.062(3) -0.017(3) 0.001(2) -0.034(3) C112 0.081(3) 0.130(3) 0.062(3) -0.017(3) 0.001(2) -0.034(3) C113 0.081(3) 0.130(3) 0.062(3) -0.017(3) 0.001(2) -0.034(3) C114 0.081(3) 0.130(3) 0.062(3) -0.017(3) 0.001(2) -0.034(3) C115 0.020(4) 0.041(5) 0.075(7) -0.035(5) -0.005(4) -0.002(4) C116 0.066(7) 0.063(7) 0.085(8) -0.050(7) -0.048(6) 0.023(6) C117 0.062(8) 0.065(8) 0.135(12) -0.072(9) -0.044(8) 0.024(6) C118 0.040(6) 0.037(6) 0.111(10) -0.030(6) -0.023(6) -0.005(5) C119 0.055(6) 0.026(5) 0.076(7) -0.005(5) 0.010(5) -0.018(5) C120 0.046(6) 0.033(5) 0.052(6) -0.011(4) 0.006(4) -0.009(4) C121 0.032(4) 0.035(5) 0.031(4) -0.012(4) 0.000(3) -0.011(4) C122 0.041(5) 0.040(5) 0.049(6) -0.006(4) -0.015(4) -0.005(4) C123 0.038(5) 0.048(6) 0.045(5) 0.003(5) 0.001(4) 0.001(4) C124 0.030(5) 0.065(7) 0.040(5) -0.008(5) -0.003(4) -0.005(5) C125 0.043(6) 0.067(8) 0.079(8) -0.029(6) -0.031(5) 0.003(5) C126 0.043(6) 0.046(6) 0.070(7) -0.027(5) -0.015(5) -0.004(5) C127 0.024(4) 0.032(4) 0.031(4) -0.016(4) 0.006(3) -0.011(3) C128 0.042(5) 0.033(5) 0.035(5) -0.018(4) 0.002(4) -0.012(4) C129 0.063(6) 0.039(5) 0.039(5) -0.013(4) 0.010(4) -0.021(5) C130 0.050(6) 0.033(5) 0.049(6) -0.008(4) 0.013(4) -0.019(4) C131 0.048(5) 0.036(5) 0.045(5) -0.018(4) 0.013(4) -0.022(4) C132 0.039(5) 0.031(4) 0.032(4) -0.012(4) 0.005(4) -0.016(4) C133 0.035(4) 0.026(4) 0.029(4) -0.013(4) 0.002(3) -0.014(4) C134 0.036(5) 0.058(6) 0.015(4) -0.010(4) 0.000(3) -0.001(4) C135 0.039(5) 0.051(6) 0.021(4) -0.013(4) 0.001(4) 0.006(4) C136 0.025(4) 0.031(4) 0.033(4) -0.014(4) 0.007(3) -0.008(3) C137 0.061(7) 0.075(8) 0.047(6) 0.016(6) 0.044(5) 0.021(6) C138 0.069(7) 0.054(7) 0.053(6) 0.011(5) 0.035(6) 0.023(6) C139 0.032(5) 0.036(5) 0.029(4) -0.016(4) 0.006(3) -0.011(4) C140 0.071(7) 0.037(5) 0.042(5) -0.012(4) 0.010(5) -0.030(5) C141 0.120(11) 0.042(6) 0.041(6) -0.013(5) 0.016(6) -0.042(7) C142 0.103(10) 0.026(5) 0.041(6) -0.007(4) 0.033(6) -0.007(6) C143 0.048(6) 0.031(5) 0.058(6) -0.006(5) 0.010(5) 0.003(4) C144 0.043(5) 0.031(5) 0.040(5) -0.010(4) 0.014(4) -0.009(4) C145 0.038(4) 0.043(5) 0.032(4) -0.013(4) -0.003(3) -0.021(4) C146 0.080(7) 0.162(9) 0.060(6) -0.037(6) 0.000(5) -0.045(7) C147 0.098(8) 0.179(10) 0.101(8) -0.046(7) -0.008(7) -0.064(8) C148 0.077(7) 0.131(8) 0.048(6) -0.027(6) 0.001(5) -0.049(6) C149 0.051(5) 0.048(5) 0.048(5) -0.018(4) 0.002(4) -0.026(4) C150 0.041(5) 0.042(5) 0.035(4) -0.019(4) 0.004(4) -0.014(4) C151 0.053(6) 0.049(6) 0.032(5) -0.018(4) -0.013(4) 0.020(5) C152 0.063(7) 0.061(6) 0.028(5) -0.023(5) 0.002(4) 0.013(5) C153 0.078(8) 0.078(8) 0.032(5) -0.030(5) -0.015(5) 0.018(6) C154 0.108(11) 0.089(9) 0.047(7) -0.038(7) -0.031(7) 0.012(8) C155 0.068(8) 0.111(10) 0.046(6) -0.038(7) -0.029(6) 0.029(7) C156 0.059(7) 0.077(8) 0.047(6) -0.035(6) -0.016(5) 0.031(6) C157 0.054(6) 0.031(5) 0.025(4) -0.002(4) 0.012(4) 0.017(4) C158 0.053(6) 0.058(7) 0.042(6) 0.007(5) 0.013(5) 0.021(5) C159 0.078(9) 0.043(7) 0.065(8) 0.025(6) 0.027(7) 0.033(6) C160 0.106(11) 0.032(6) 0.071(9) -0.002(6) 0.040(8) 0.015(6) C161 0.121(11) 0.039(6) 0.061(7) -0.025(6) 0.049(7) -0.011(6) C162 0.101(8) 0.025(5) 0.030(5) -0.011(4) 0.027(5) 0.006(5) C163 0.032(5) 0.034(5) 0.033(4) -0.018(4) -0.004(3) -0.004(4) C164 0.045(5) 0.044(5) 0.027(4) -0.015(4) -0.002(4) 0.019(4) C165 0.046(5) 0.040(5) 0.035(5) -0.014(4) -0.004(4) 0.015(4) C166 0.023(4) 0.058(6) 0.043(5) -0.040(5) -0.006(4) -0.003(4) C167 0.026(4) 0.036(5) 0.055(5) -0.027(4) 0.000(4) -0.004(4) C168 0.024(4) 0.048(5) 0.049(5) -0.036(5) -0.007(4) 0.001(4) C169 0.028(5) 0.081(7) 0.062(6) -0.053(6) 0.013(4) -0.021(5) C170 0.090(9) 0.149(12) 0.087(9) -0.089(9) 0.048(7) -0.094(9) C171 0.153(14) 0.194(17) 0.117(12) -0.128(13) 0.086(11) -0.142(14) C172 0.082(9) 0.125(11) 0.104(10) -0.084(9) 0.045(8) -0.075(9) C173 0.061(7) 0.092(9) 0.054(6) -0.037(6) 0.010(5) -0.030(6) C174 0.051(6) 0.066(7) 0.058(6) -0.039(6) -0.006(5) -0.013(5) C175 0.027(5) 0.064(6) 0.072(7) -0.048(6) -0.011(4) 0.007(4) C176 0.065(8) 0.136(12) 0.082(9) -0.080(9) -0.041(7) 0.045(8) C177 0.076(9) 0.163(15) 0.094(10) -0.084(11) -0.050(8) 0.054(10) C178 0.040(7) 0.106(11) 0.125(12) -0.067(10) -0.030(7) 0.037(7) C179 0.039(6) 0.076(8) 0.072(8) -0.037(6) -0.011(5) 0.011(5) C180 0.034(5) 0.079(7) 0.054(6) -0.039(6) 0.005(4) -0.008(5) C181 0.038(5) 0.046(6) 0.023(4) -0.007(4) -0.008(4) 0.010(4) C182 0.033(5) 0.043(5) 0.029(4) -0.014(4) -0.009(4) 0.017(4) C183 0.058(5) 0.042(5) 0.020(4) -0.013(4) -0.002(4) 0.013(4) C184 0.067(6) 0.039(5) 0.033(4) -0.013(4) 0.006(4) -0.004(4) C185 0.096(7) 0.057(6) 0.046(5) -0.030(5) 0.016(5) -0.019(5) C186 0.123(8) 0.048(6) 0.045(5) -0.024(5) 0.029(6) 0.000(6) C187 0.102(8) 0.071(7) 0.041(5) -0.016(5) 0.016(5) 0.037(6) C188 0.074(6) 0.063(6) 0.034(5) -0.017(5) 0.011(4) 0.023(5) C189 0.027(5) 0.050(6) 0.057(6) -0.037(5) 0.005(4) -0.001(4) C190 0.024(5) 0.058(7) 0.071(7) -0.046(6) 0.010(4) -0.004(4) C191 0.036(5) 0.039(5) 0.066(7) -0.026(5) 0.017(5) -0.010(4) C192 0.053(6) 0.046(6) 0.069(7) -0.037(6) 0.007(5) -0.008(5) C193 0.087(9) 0.042(6) 0.059(7) -0.025(5) 0.011(6) -0.020(6) C194 0.096(10) 0.052(7) 0.068(8) -0.025(6) 0.029(7) -0.025(7) C195 0.059(8) 0.070(9) 0.120(12) -0.043(9) 0.031(8) -0.031(7) C196 0.041(6) 0.061(7) 0.103(9) -0.030(7) 0.016(6) -0.021(5) C197 0.035(5) 0.050(6) 0.024(4) -0.019(4) -0.007(3) -0.008(4) C198 0.033(5) 0.054(6) 0.019(4) -0.016(4) -0.002(3) -0.009(4) C199 0.037(5) 0.039(5) 0.024(4) -0.015(4) -0.005(3) -0.012(4) C200 0.052(6) 0.044(5) 0.031(5) -0.020(4) 0.004(4) -0.012(4) C201 0.061(7) 0.060(7) 0.043(5) -0.026(5) 0.015(5) -0.039(6) C202 0.059(6) 0.041(5) 0.032(5) -0.014(4) -0.002(4) -0.013(5) C203 0.049(6) 0.051(6) 0.033(5) -0.018(4) -0.007(4) 0.001(5) C204 0.042(5) 0.050(6) 0.026(4) -0.020(4) 0.000(4) -0.010(4) C205 0.027(4) 0.046(5) 0.031(4) -0.015(4) -0.009(3) -0.006(4) C206 0.032(5) 0.043(5) 0.027(4) -0.016(4) -0.007(3) 0.004(4) C207 0.043(5) 0.033(5) 0.037(5) -0.018(4) 0.011(4) -0.002(4) C208 0.042(5) 0.049(6) 0.031(5) -0.011(4) -0.001(4) 0.001(4) C209 0.055(6) 0.049(6) 0.039(5) -0.005(5) 0.009(5) 0.006(5) C210 0.061(7) 0.043(6) 0.047(6) -0.005(5) 0.018(5) -0.010(5) C211 0.055(6) 0.055(6) 0.043(6) -0.017(5) 0.012(5) -0.023(5) C212 0.036(5) 0.047(6) 0.038(5) -0.017(4) 0.008(4) -0.005(4) C213 0.042(5) 0.032(5) 0.018(4) -0.007(4) 0.006(3) 0.005(4) C214 0.053(6) 0.035(5) 0.026(4) -0.007(4) 0.020(4) -0.003(4) C215 0.047(6) 0.044(5) 0.044(5) -0.020(5) 0.022(4) -0.009(4) C216 0.091(8) 0.054(6) 0.050(6) -0.025(5) 0.041(6) -0.027(6) C217 0.126(12) 0.068(8) 0.080(9) -0.034(7) 0.064(8) -0.050(8) C218 0.080(9) 0.078(9) 0.099(10) -0.047(8) 0.048(8) -0.048(7) C219 0.071(8) 0.079(8) 0.077(8) -0.038(7) 0.027(6) -0.032(7) C220 0.061(7) 0.048(6) 0.054(6) -0.018(5) 0.023(5) -0.013(5) C221 0.034(5) 0.042(5) 0.026(4) -0.021(4) -0.005(3) 0.005(4) C222 0.042(5) 0.047(5) 0.030(4) -0.026(4) -0.002(4) -0.004(4) C223 0.045(5) 0.037(5) 0.033(5) -0.015(4) -0.001(4) -0.007(4) C224 0.062(6) 0.049(6) 0.022(4) -0.013(4) 0.003(4) -0.008(5) C225 0.088(9) 0.043(6) 0.040(6) -0.016(5) 0.004(5) -0.019(6) C226 0.102(10) 0.066(8) 0.048(6) -0.024(6) 0.009(6) -0.045(7) C227 0.062(7) 0.076(8) 0.061(7) -0.031(6) 0.018(5) -0.027(6) C228 0.058(7) 0.053(6) 0.050(6) -0.028(5) 0.005(5) -0.011(5) C229 0.033(5) 0.051(6) 0.048(5) -0.044(5) 0.007(4) -0.006(4) C230 0.039(5) 0.039(6) 0.058(6) -0.030(5) 0.004(4) -0.009(4) C231 0.093(5) 0.040(3) 0.131(5) -0.021(3) -0.036(4) -0.002(3) C232 0.093(5) 0.040(3) 0.131(5) -0.021(3) -0.036(4) -0.002(3) C233 0.093(5) 0.040(3) 0.131(5) -0.021(3) -0.036(4) -0.002(3) C234 0.093(5) 0.040(3) 0.131(5) -0.021(3) -0.036(4) -0.002(3) C235 0.093(5) 0.040(3) 0.131(5) -0.021(3) -0.036(4) -0.002(3) C236 0.093(5) 0.040(3) 0.131(5) -0.021(3) -0.036(4) -0.002(3) C237 0.038(5) 0.051(6) 0.023(4) -0.017(4) 0.005(4) -0.018(4) C238 0.031(5) 0.054(6) 0.028(4) -0.023(4) 0.002(4) -0.011(4) C239 0.031(5) 0.048(5) 0.023(4) -0.011(4) 0.000(3) 0.001(4) C240 0.051(6) 0.044(6) 0.042(5) -0.015(5) -0.006(4) -0.006(5) C241 0.077(8) 0.045(6) 0.069(8) -0.015(6) -0.022(6) 0.003(6) C242 0.072(8) 0.052(7) 0.053(7) -0.017(5) -0.017(6) 0.019(6) C243 0.054(6) 0.076(8) 0.038(6) -0.019(6) -0.016(5) 0.022(6) C244 0.051(6) 0.076(8) 0.039(5) -0.034(6) -0.001(4) 0.001(5) C245 0.026(5) 0.054(6) 0.045(5) -0.031(5) -0.007(4) 0.001(4) C246 0.041(6) 0.067(7) 0.047(6) -0.036(5) -0.005(4) -0.001(5) C247 0.084(3) 0.112(3) 0.055(2) -0.030(3) 0.003(2) 0.024(3) C248 0.084(3) 0.112(3) 0.055(2) -0.030(3) 0.003(2) 0.024(3) C249 0.084(3) 0.112(3) 0.055(2) -0.030(3) 0.003(2) 0.024(3) C250 0.084(3) 0.112(3) 0.055(2) -0.030(3) 0.003(2) 0.024(3) C251 0.084(3) 0.112(3) 0.055(2) -0.030(3) 0.003(2) 0.024(3) C252 0.084(3) 0.112(3) 0.055(2) -0.030(3) 0.003(2) 0.024(3) C253 0.023(4) 0.047(5) 0.052(5) -0.038(5) 0.004(4) -0.009(4) C254 0.031(5) 0.050(6) 0.050(5) -0.041(5) 0.001(4) -0.009(4) C255 0.038(5) 0.056(6) 0.057(6) -0.047(5) -0.010(4) 0.013(4) C256 0.071(8) 0.053(7) 0.054(6) -0.017(6) 0.021(6) 0.015(6) C257 0.093(10) 0.075(9) 0.062(8) 0.002(7) 0.021(7) 0.030(8) C258 0.069(8) 0.073(8) 0.065(7) -0.039(7) -0.026(6) 0.037(7) C259 0.042(6) 0.071(8) 0.107(10) -0.063(8) -0.004(6) 0.006(6) C260 0.036(5) 0.044(6) 0.100(8) -0.046(6) -0.006(5) -0.002(4) C261 0.051(6) 0.082(8) 0.034(5) -0.024(6) 0.014(5) -0.028(6) C262 0.058(7) 0.075(8) 0.046(6) -0.025(6) 0.013(5) -0.028(6) C263 0.063(6) 0.084(7) 0.069(6) -0.028(6) 0.004(5) -0.004(6) C264 0.088(8) 0.117(9) 0.080(7) -0.032(7) 0.015(6) -0.002(7) C265 0.105(9) 0.130(10) 0.124(9) -0.031(8) -0.005(7) -0.005(8) C266 0.134(10) 0.141(10) 0.116(9) -0.032(8) -0.004(8) -0.021(8) C267 0.125(9) 0.121(9) 0.117(9) -0.034(8) 0.005(8) -0.014(8) C268 0.094(8) 0.083(7) 0.069(7) -0.013(6) 0.002(6) -0.015(6) C269 0.037(6) 0.091(9) 0.048(6) -0.034(6) 0.015(5) -0.028(6) C270 0.020(5) 0.092(9) 0.059(7) -0.041(7) 0.013(5) -0.021(5) C271 0.038(5) 0.069(7) 0.054(6) -0.039(6) 0.018(5) -0.014(5) C272 0.034(5) 0.064(7) 0.055(6) -0.025(6) 0.001(5) -0.003(5) C273 0.056(7) 0.080(9) 0.068(8) -0.032(7) 0.009(6) -0.005(6) C274 0.062(8) 0.069(9) 0.082(9) -0.034(7) 0.011(7) 0.015(7) C275 0.081(9) 0.060(8) 0.103(10) -0.051(8) 0.052(8) -0.019(7) C276 0.058(7) 0.076(8) 0.062(7) -0.037(7) 0.023(6) -0.006(6) C277 0.066(8) 0.051(7) 0.064(8) -0.012(6) -0.019(6) 0.003(6) C278 0.062(8) 0.064(8) 0.080(8) -0.018(7) 0.007(6) -0.005(6) C279 0.14(2) 0.42(5) 0.22(3) -0.04(3) 0.09(2) -0.18(3) C280 0.20(2) 0.135(18) 0.16(2) -0.006(15) -0.011(17) -0.035(17) C281 0.061(8) 0.078(9) 0.066(8) -0.031(7) -0.018(7) 0.019(7) C282 0.063(8) 0.111(12) 0.104(11) -0.041(10) 0.007(8) -0.017(8) N4 0.044(7) 0.055(8) 0.049(7) -0.035(6) 0.000(6) -0.013(6) C283 0.080(10) 0.070(10) 0.058(9) -0.024(8) -0.009(8) -0.029(8) C284 0.112(13) 0.106(13) 0.114(13) -0.050(9) -0.009(9) -0.026(9) N4B 0.057(8) 0.060(8) 0.058(8) -0.030(7) 0.001(6) -0.018(7) C28B 0.053(9) 0.048(9) 0.060(9) -0.033(7) -0.009(7) 0.001(7) C28C 0.067(10) 0.081(11) 0.080(11) -0.027(8) -0.009(8) -0.016(8) C285 0.221(15) 0.215(15) 0.228(15) -0.079(10) 0.012(10) -0.016(10) C286 0.084(8) 0.078(8) 0.146(9) -0.006(7) 0.010(7) -0.015(6) C287 0.169(12) 0.192(13) 0.184(13) -0.058(9) 0.007(9) -0.054(9) C288 0.112(9) 0.158(10) 0.139(10) -0.039(8) -0.023(8) -0.034(8) N5 0.111(15) 0.34(3) 0.151(18) -0.10(2) -0.007(12) -0.052(18) C289 0.084(15) 0.33(4) 0.20(3) -0.19(3) -0.003(15) -0.022(19) C290 0.106(15) 0.36(4) 0.19(2) -0.18(3) -0.051(15) 0.026(19) O2 0.217(6) 0.218(6) 0.224(6) -0.063(4) 0.003(4) -0.065(4) C291 0.217(6) 0.218(6) 0.224(6) -0.063(4) 0.003(4) -0.065(4) C292 0.217(6) 0.218(6) 0.224(6) -0.063(4) 0.003(4) -0.065(4) C293 0.217(6) 0.218(6) 0.224(6) -0.063(4) 0.003(4) -0.065(4) C294 0.217(6) 0.218(6) 0.224(6) -0.063(4) 0.003(4) -0.065(4) N6 0.235(13) 0.227(13) 0.236(13) -0.057(9) 0.049(9) -0.023(9) C295 0.156(10) 0.101(9) 0.126(10) -0.008(7) 0.026(8) 0.002(8) C296 0.094(8) 0.089(8) 0.091(8) -0.002(6) -0.006(6) -0.019(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 P12 2.317(2) . yes Au1 P1 2.3180(19) . yes Au1 Au2 2.9097(4) . yes Au2 C181 1.986(10) . ? Au2 C189 2.007(10) . ? Au2 Ag1 2.8980(7) . yes Au2 Ag2 2.9891(7) . yes Au3 P3 2.318(2) . yes Au3 P2 2.323(2) . yes Au3 Au4 2.8540(4) . yes Au4 C205 2.003(9) . ? Au4 C197 2.004(9) . ? Au4 Ag2 2.8809(7) . yes Au4 Ag1 2.9718(6) . yes Au5 C213 2.002(9) . ? Au5 C221 2.005(9) . ? Au5 Au7 2.8424(4) . yes Au5 Au6 2.8516(4) . yes Au5 Ag2 2.9261(6) . yes Au5 Ag1 2.9352(7) . yes Au6 P4 2.3007(19) . yes Au6 Au7 2.7183(4) . yes Au6 Au9 2.7414(4) . yes Au6 Au8 2.7533(4) . yes Au7 P11 2.308(2) . yes Au7 Au9 2.7405(4) . yes Au7 Au8 2.7571(4) . yes Au8 P5 2.3151(19) . yes Au8 Au9 2.7121(4) . yes Au8 Au10 2.9149(4) . yes Au9 P10 2.3053(19) . yes Au9 Au10 2.8796(4) . yes Au10 C237 1.974(9) . ? Au10 C229 1.998(10) . ? Au10 Ag3 2.9730(6) . yes Au10 Ag4 3.0504(7) . yes Au11 C245 1.981(9) . ? Au11 C253 2.000(9) . ? Au11 Ag4 2.8535(7) . yes Au11 Ag3 2.8927(7) . yes Au11 Au12 2.9230(4) . yes Au12 P7 2.313(2) . yes Au12 P6 2.323(3) . yes Au13 C269 1.994(13) . ? Au13 C261 2.021(12) . ? Au13 Au14 2.9192(4) . yes Au13 Ag4 2.9266(8) . yes Au13 Ag3 2.9619(7) . yes Au14 P9 2.3213(18) . yes Au14 P8 2.3215(19) . yes Ag1 C205 2.326(7) . ? Ag1 C221 2.357(7) . ? Ag1 C189 2.374(8) . ? Ag1 C206 2.647(8) . ? Ag2 C181 2.353(8) . ? Ag2 C213 2.364(7) . ? Ag2 C197 2.373(7) . ? Ag2 C182 2.631(8) . ? Ag3 C253 2.373(7) . ? Ag3 C269 2.383(9) . ? Ag3 C237 2.383(7) . ? Ag3 C238 2.691(8) . ? Ag4 C261 2.341(9) . ? Ag4 C245 2.354(8) . ? Ag4 C229 2.379(7) . ? Ag4 C230 2.615(8) . ? P1 C7 1.805(8) . ? P1 C1 1.811(8) . ? P1 C13 1.823(8) . ? P2 C25 1.813(8) . ? P2 C16 1.824(8) . ? P2 C19 1.825(7) . ? P3 C37 1.813(8) . ? P3 C31 1.814(8) . ? P3 C43 1.827(7) . ? P4 C49 1.813(8) . ? P4 C46 1.818(7) . ? P4 C55 1.829(8) . ? P5 C67 1.811(9) . ? P5 C61 1.817(8) . ? P5 C73 1.826(8) . ? P6 C85 1.754(7) . ? P6 C79 1.759(13) . ? P6 C76 1.814(8) . ? P7 C91 1.809(7) . ? P7 C97 1.812(10) . ? P7 C103 1.818(7) . ? P8 C109 1.809(6) . ? P8 C106 1.813(8) . ? P8 C115 1.824(9) . ? P9 C121 1.813(8) . ? P9 C133 1.815(8) . ? P9 C127 1.818(8) . ? P10 C136 1.804(7) . ? P10 C145 1.805(8) . ? P10 C139 1.816(8) . ? P11 C151 1.795(9) . ? P11 C163 1.808(8) . ? P11 C157 1.811(9) . ? P12 C169 1.807(10) . ? P12 C175 1.809(9) . ? P12 C166 1.822(8) . ? P13 F3 1.464(13) . ? P13 F2 1.488(13) . ? P13 F5 1.555(13) . ? P13 F6 1.557(12) . ? P13 F4 1.610(11) . ? P13 F1 1.632(12) . ? P18 F32 1.417(11) . ? P18 F33 1.440(11) . ? P18 F31 1.474(11) . ? P18 F35 1.510(11) . ? P18 F34 1.513(13) . ? P18 F36 1.562(12) . ? P14 F10 1.581(7) . ? P14 F11 1.583(7) . ? P14 F9 1.595(9) . ? P14 F12 1.600(7) . ? P14 F8 1.614(9) . ? P14 F7 1.627(9) . ? P15 F15 1.585(7) . ? P15 F14 1.586(6) . ? P15 F17 1.591(6) . ? P15 F13 1.595(7) . ? P15 F18 1.597(5) . ? P15 F16 1.609(6) . ? P16 F20 1.480(12) . ? P16 F24 1.512(13) . ? P16 F21 1.529(12) . ? P16 F19 1.530(12) . ? P16 F22 1.540(12) . ? P16 F23 1.559(12) . ? P17 F27 1.527(12) . ? P17 F26 1.531(8) . ? P17 F30 1.549(11) . ? P17 F29 1.575(11) . ? P17 F25 1.588(10) . ? P17 F28 1.610(10) . ? O1 C285 1.39(3) . ? O1 C287 1.40(3) . ? N1 C277 1.164(15) . ? N2 C279 1.14(4) . ? N3 C281 1.132(16) . ? C1 C2 1.377(11) . ? C1 C6 1.403(10) . ? C2 C3 1.385(12) . ? C2 H2 0.9500 . ? C3 C4 1.386(11) . ? C3 H3 0.9500 . ? C4 C5 1.373(12) . ? C4 H4 0.9500 . ? C5 C6 1.378(11) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.391(11) . ? C7 C8 1.418(12) . ? C8 C9 1.390(13) . ? C8 H8 0.9500 . ? C9 C10 1.368(13) . ? C9 H9 0.9500 . ? C10 C11 1.374(13) . ? C10 H10 0.9500 . ? C11 C12 1.388(12) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.385(10) . ? C13 C14 1.391(11) . ? C14 C15 1.377(12) . ? C14 H14 0.9500 . ? C15 C16 1.401(12) . ? C15 H15 0.9500 . ? C16 C17 1.365(10) . ? C17 C18 1.382(10) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.398(11) . ? C19 C24 1.404(11) . ? C20 C21 1.407(11) . ? C20 H20 0.9500 . ? C21 C22 1.36(3) . ? C21 H21 0.9500 . ? C22 C23 1.383(12) . ? C22 H22 0.9500 . ? C23 C24 1.382(11) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.379(12) . ? C25 C30 1.398(11) . ? C26 C27 1.407(13) . ? C26 H26 0.9500 . ? C27 C28 1.388(13) . ? C27 H27 0.9500 . ? C28 C29 1.354(14) . ? C28 H28 0.9500 . ? C29 C30 1.357(13) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.347(13) . ? C31 C36 1.370(12) . ? C32 C33 1.399(16) . ? C32 H32 0.9500 . ? C33 C34 1.356(16) . ? C33 H33 0.9500 . ? C34 C35 1.320(14) . ? C34 H34 0.9500 . ? C35 C36 1.403(13) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.386(12) . ? C37 C38 1.403(11) . ? C38 C39 1.375(12) . ? C38 H38 0.9500 . ? C39 C40 1.408(14) . ? C39 H39 0.9500 . ? C40 C41 1.356(14) . ? C40 H40 0.9500 . ? C41 C42 1.385(13) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.378(10) . ? C43 C48 1.390(10) . ? C44 C45 1.390(10) . ? C44 H44 0.9500 . ? C45 C46 1.400(11) . ? C45 H45 0.9500 . ? C46 C47 1.391(10) . ? C47 C48 1.376(10) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C54 1.387(10) . ? C49 C50 1.398(10) . ? C50 C51 1.383(12) . ? C50 H50 0.9500 . ? C51 C52 1.368(12) . ? C51 H51 0.9500 . ? C52 C53 1.376(12) . ? C52 H52 0.9500 . ? C53 C54 1.384(11) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.365(11) . ? C55 C56 1.379(11) . ? C56 C57 1.389(11) . ? C56 H56 0.9500 . ? C57 C58 1.354(13) . ? C57 H57 0.9500 . ? C58 C59 1.388(13) . ? C58 H58 0.9500 . ? C59 C60 1.409(13) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.402(12) . ? C61 C62 1.408(12) . ? C62 C63 1.395(12) . ? C62 H62 0.9500 . ? C63 C64 1.367(15) . ? C63 H63 0.9500 . ? C64 C65 1.354(15) . ? C64 H64 0.9500 . ? C65 C66 1.424(13) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C72 1.382(11) . ? C67 C68 1.405(11) . ? C68 C69 1.383(11) . ? C68 H68 0.9500 . ? C69 C70 1.388(12) . ? C69 H69 0.9500 . ? C70 C71 1.386(13) . ? C70 H70 0.9500 . ? C71 C72 1.396(12) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C74 1.370(12) . ? C73 C78 1.403(11) . ? C74 C75 1.380(11) . ? C74 H74 0.9500 . ? C75 C76 1.392(13) . ? C75 H75 0.9500 . ? C76 C77 1.364(13) . ? C77 C78 1.380(11) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C80 1.391(14) . ? C79 C84 1.412(17) . ? C80 C81 1.428(19) . ? C80 H80 0.9500 . ? C81 C82 1.348(19) . ? C81 H81 0.9500 . ? C82 C83 1.41(2) . ? C82 H82 0.9500 . ? C83 C84 1.38(2) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C86 H86 0.9500 . ? C87 C88 1.3900 . ? C87 H87 0.9500 . ? C88 C89 1.3900 . ? C88 H88 0.9500 . ? C89 C90 1.3900 . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 C92 1.389(11) . ? C91 C96 1.402(11) . ? C92 C93 1.385(10) . ? C92 H92 0.9500 . ? C93 C94 1.377(13) . ? C93 H93 0.9500 . ? C94 C95 1.393(12) . ? C94 H94 0.9500 . ? C95 C96 1.401(11) . ? C95 H95 0.9500 . ? C96 H96 0.9500 . ? C97 C98 1.349(12) . ? C97 C102 1.422(15) . ? C98 C99 1.432(15) . ? C98 H98 0.9500 . ? C99 C100 1.33(2) . ? C99 H99 0.9500 . ? C100 C101 1.44(4) . ? C100 H100 0.9500 . ? C101 C102 1.359(16) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C108 1.363(11) . ? C103 C104 1.368(12) . ? C104 C105 1.371(12) . ? C104 H104 0.9500 . ? C105 C106 1.380(12) . ? C105 H105 0.9500 . ? C106 C107 1.370(11) . ? C107 C108 1.400(11) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 C110 1.3900 . ? C109 C114 1.3900 . ? C110 C111 1.3900 . ? C110 H110 0.9500 . ? C111 C112 1.3900 . ? C111 H111 0.9500 . ? C112 C113 1.3900 . ? C112 H112 0.9500 . ? C113 C114 1.3900 . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 C116 1.375(12) . ? C115 C120 1.380(13) . ? C116 C117 1.394(15) . ? C116 H116 0.9500 . ? C117 C118 1.375(17) . ? C117 H117 0.9500 . ? C118 C119 1.336(14) . ? C118 H118 0.9500 . ? C119 C120 1.392(13) . ? C119 H119 0.9500 . ? C120 H120 0.9500 . ? C121 C122 1.364(12) . ? C121 C126 1.399(11) . ? C122 C123 1.414(12) . ? C122 H122 0.9500 . ? C123 C124 1.370(13) . ? C123 H123 0.9500 . ? C124 C125 1.376(14) . ? C124 H124 0.9500 . ? C125 C126 1.376(13) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C127 C128 1.382(11) . ? C127 C132 1.390(10) . ? C128 C129 1.388(11) . ? C128 H128 0.9500 . ? C129 C130 1.395(12) . ? C129 H129 0.9500 . ? C130 C131 1.376(12) . ? C130 H130 0.9500 . ? C131 C132 1.386(11) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 C134 1.354(11) . ? C133 C138 1.405(12) . ? C134 C135 1.387(11) . ? C134 H134 0.9500 . ? C135 C136 1.364(11) . ? C135 H135 0.9500 . ? C136 C137 1.392(12) . ? C137 C138 1.376(12) . ? C137 H137 0.9500 . ? C138 H138 0.9500 . ? C139 C144 1.358(11) . ? C139 C140 1.403(11) . ? C140 C141 1.387(14) . ? C140 H140 0.9500 . ? C141 C142 1.371(16) . ? C141 H141 0.9500 . ? C142 C143 1.354(14) . ? C142 H142 0.9500 . ? C143 C144 1.383(12) . ? C143 H143 0.9500 . ? C144 H144 0.9500 . ? C145 C150 1.345(11) . ? C145 C146 1.373(15) . ? C146 C147 1.410(18) . ? C146 H146 0.9500 . ? C147 C148 1.402(19) . ? C147 H147 0.9500 . ? C148 C149 1.261(14) . ? C148 H148 0.9500 . ? C149 C150 1.401(12) . ? C149 H149 0.9500 . ? C150 H150 0.9500 . ? C151 C156 1.388(13) . ? C151 C152 1.415(12) . ? C152 C153 1.384(13) . ? C152 H152 0.9500 . ? C153 C154 1.357(15) . ? C153 H153 0.9500 . ? C154 C155 1.379(15) . ? C154 H154 0.9500 . ? C155 C156 1.395(13) . ? C155 H155 0.9500 . ? C156 H156 0.9500 . ? C157 C162 1.374(14) . ? C157 C158 1.384(12) . ? C158 C159 1.419(17) . ? C158 H158 0.9500 . ? C159 C160 1.369(18) . ? C159 H159 0.9500 . ? C160 C161 1.343(17) . ? C160 H160 0.9500 . ? C161 C162 1.391(13) . ? C161 H161 0.9500 . ? C162 H162 0.9500 . ? C163 C164 1.387(11) . ? C163 C168 1.395(12) . ? C164 C165 1.392(12) . ? C164 H164 0.9500 . ? C165 C166 1.378(12) . ? C165 H165 0.9500 . ? C166 C167 1.402(11) . ? C167 C168 1.397(11) . ? C167 H167 0.9500 . ? C168 H168 0.9500 . ? C169 C170 1.359(12) . ? C169 C174 1.404(14) . ? C170 C171 1.381(16) . ? C170 H170 0.9500 . ? C171 C172 1.358(18) . ? C171 H171 0.9500 . ? C172 C173 1.409(14) . ? C172 H172 0.9500 . ? C173 C174 1.402(14) . ? C173 H173 0.9500 . ? C174 H174 0.9500 . ? C175 C180 1.364(12) . ? C175 C176 1.401(14) . ? C176 C177 1.368(16) . ? C176 H176 0.9500 . ? C177 C178 1.387(16) . ? C177 H177 0.9500 . ? C178 C179 1.345(16) . ? C178 H178 0.9500 . ? C179 C180 1.406(14) . ? C179 H179 0.9500 . ? C180 H180 0.9500 . ? C181 C182 1.216(12) . ? C182 C183 1.450(13) . ? C183 C184 1.398(13) . ? C183 C188 1.430(13) . ? C184 C185 1.378(13) . ? C184 H184 0.9500 . ? C185 C186 1.422(16) . ? C185 H185 0.9500 . ? C186 C187 1.337(17) . ? C186 H186 0.9500 . ? C187 C188 1.417(17) . ? C187 H187 0.9500 . ? C189 C190 1.212(13) . ? C190 C191 1.446(14) . ? C191 C196 1.370(13) . ? C191 C192 1.403(14) . ? C192 C193 1.369(14) . ? C192 H192 0.9500 . ? C193 C194 1.369(16) . ? C193 H193 0.9500 . ? C194 C195 1.378(17) . ? C194 H194 0.9500 . ? C195 C196 1.393(16) . ? C195 H195 0.9500 . ? C196 H196 0.9500 . ? C197 C198 1.218(11) . ? C198 C199 1.449(12) . ? C199 C204 1.383(11) . ? C199 C200 1.396(11) . ? C200 C201 1.377(12) . ? C200 H200 0.9500 . ? C201 C202 1.401(13) . ? C201 H201 0.9500 . ? C202 C203 1.382(13) . ? C202 H202 0.9500 . ? C203 C204 1.379(12) . ? C203 H203 0.9500 . ? C204 H204 0.9500 . ? C205 C206 1.211(11) . ? C206 C207 1.435(12) . ? C207 C208 1.373(12) . ? C207 C212 1.410(12) . ? C208 C209 1.429(13) . ? C208 H208 0.9500 . ? C209 C210 1.390(14) . ? C209 H209 0.9500 . ? C210 C211 1.376(14) . ? C210 H210 0.9500 . ? C211 C212 1.400(13) . ? C211 H211 0.9500 . ? C212 H212 0.9500 . ? C213 C214 1.221(12) . ? C214 C215 1.435(13) . ? C215 C220 1.387(13) . ? C215 C216 1.415(13) . ? C216 C217 1.377(15) . ? C216 H216 0.9500 . ? C217 C218 1.402(18) . ? C217 H217 0.9500 . ? C218 C219 1.391(17) . ? C218 H218 0.9500 . ? C219 C220 1.376(14) . ? C219 H219 0.9500 . ? C220 H220 0.9500 . ? C221 C222 1.217(11) . ? C222 C223 1.429(12) . ? C223 C228 1.378(12) . ? C223 C224 1.409(12) . ? C224 C225 1.382(13) . ? C224 H224 0.9500 . ? C225 C226 1.375(15) . ? C225 H225 0.9500 . ? C226 C227 1.399(15) . ? C226 H226 0.9500 . ? C227 C228 1.372(14) . ? C227 H227 0.9500 . ? C228 H228 0.9500 . ? C229 C230 1.207(12) . ? C230 C231 1.449(16) . ? C231 C232 1.359(19) . ? C231 C236 1.389(18) . ? C232 C233 1.391(17) . ? C232 H232 0.9500 . ? C233 C234 1.326(17) . ? C233 H233 0.9500 . ? C234 C235 1.379(19) . ? C234 H234 0.9500 . ? C235 C236 1.405(17) . ? C235 H235 0.9500 . ? C236 H236 0.9500 . ? C237 C238 1.228(12) . ? C238 C239 1.461(12) . ? C239 C244 1.382(12) . ? C239 C240 1.397(12) . ? C240 C241 1.385(13) . ? C240 H240 0.9500 . ? C241 C242 1.362(14) . ? C241 H241 0.9500 . ? C242 C243 1.365(15) . ? C242 H242 0.9500 . ? C243 C244 1.389(14) . ? C243 H243 0.9500 . ? C244 H244 0.9500 . ? C245 C246 1.201(12) . ? C246 C247 1.445(11) . ? C247 C248 1.3900 . ? C247 C252 1.3900 . ? C248 C249 1.3900 . ? C248 H248 0.9500 . ? C249 C250 1.3900 . ? C249 H249 0.9500 . ? C250 C251 1.3900 . ? C250 H250 0.9500 . ? C251 C252 1.3900 . ? C251 H251 0.9500 . ? C252 H252 0.9500 . ? C253 C254 1.205(12) . ? C254 C255 1.443(12) . ? C255 C256 1.383(14) . ? C255 C260 1.390(13) . ? C256 C257 1.352(15) . ? C256 H256 0.9500 . ? C257 C258 1.382(17) . ? C257 H257 0.9500 . ? C258 C259 1.389(17) . ? C258 H258 0.9500 . ? C259 C260 1.369(14) . ? C259 H259 0.9500 . ? C260 H260 0.9500 . ? C261 C262 1.189(14) . ? C262 C263 1.447(17) . ? C263 C264 1.387(18) . ? C263 C268 1.427(17) . ? C264 C265 1.45(2) . ? C264 H264 0.9500 . ? C265 C266 1.40(2) . ? C265 H265 0.9500 . ? C266 C267 1.36(2) . ? C266 H266 0.9500 . ? C267 C268 1.45(2) . ? C267 H267 0.9500 . ? C268 H268 0.9500 . ? C269 C270 1.210(15) . ? C270 C271 1.449(16) . ? C271 C272 1.369(13) . ? C271 C276 1.408(15) . ? C272 C273 1.366(15) . ? C272 H272 0.9500 . ? C273 C274 1.391(16) . ? C273 H273 0.9500 . ? C274 C275 1.388(17) . ? C274 H274 0.9500 . ? C275 C276 1.367(17) . ? C275 H275 0.9500 . ? C276 H276 0.9500 . ? C277 C278 1.411(16) . ? C278 H27A 0.9800 . ? C278 H27B 0.9800 . ? C278 H27C 0.9800 . ? C279 C280 1.44(4) . ? C280 H28A 0.9800 . ? C280 H28B 0.9800 . ? C280 H28C 0.9800 . ? C281 C282 1.452(19) . ? C282 H28D 0.9800 . ? C282 H28E 0.9800 . ? C282 H28F 0.9800 . ? N4 C283 1.120(10) . ? C283 C284 1.441(10) . ? C284 H28G 0.9800 . ? C284 H28H 0.9800 . ? C284 H28I 0.9800 . ? N4B C28B 1.097(9) . ? C28B C28C 1.441(10) . ? C28C H28J 0.9800 . ? C28C H28K 0.9800 . ? C28C H28L 0.9800 . ? C285 C286 1.41(3) . ? C285 H28M 0.9900 . ? C285 H28N 0.9900 . ? C286 H28O 0.9800 . ? C286 H28P 0.9800 . ? C286 H28Q 0.9800 . ? C287 C288 1.40(3) . ? C287 H28R 0.9900 . ? C287 H28S 0.9900 . ? C288 H28T 0.9800 . ? C288 H28U 0.9800 . ? C288 H28V 0.9800 . ? N5 C289 1.06(3) . ? C289 C290 1.50(3) . ? C290 H29A 0.9800 . ? C290 H29B 0.9800 . ? C290 H29C 0.9800 . ? O2 C291 1.35(3) . ? O2 C293 1.36(3) . ? C291 C292 1.43(4) . ? C291 H29D 0.9900 . ? C291 H29E 0.9900 . ? C292 H29F 0.9800 . ? C292 H29G 0.9800 . ? C292 H29H 0.9800 . ? C293 C294 1.41(3) . ? C293 H29I 0.9900 . ? C293 H29J 0.9900 . ? C294 H29K 0.9800 . ? C294 H29L 0.9800 . ? C294 H29M 0.9800 . ? N6 C295 1.16(3) . ? C295 C296 1.45(2) . ? C296 H29N 0.9800 . ? C296 H29O 0.9800 . ? C296 H29P 0.9800 . ? 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 P12 Au1 P1 169.62(8) . . ? P12 Au1 Au2 90.18(5) . . ? P1 Au1 Au2 97.61(5) . . ? C181 Au2 C189 178.5(3) . . ? C181 Au2 Ag1 125.8(2) . . ? C189 Au2 Ag1 54.3(2) . . ? C181 Au2 Au1 91.9(2) . . ? C189 Au2 Au1 87.9(2) . . ? Ag1 Au2 Au1 142.212(19) . . ? C181 Au2 Ag2 51.8(2) . . ? C189 Au2 Ag2 127.8(2) . . ? Ag1 Au2 Ag2 76.509(18) . . ? Au1 Au2 Ag2 137.738(18) . . ? P3 Au3 P2 173.61(7) . . ? P3 Au3 Au4 94.25(5) . . ? P2 Au3 Au4 91.94(5) . . ? C205 Au4 C197 179.0(3) . . ? C205 Au4 Au3 92.3(2) . . ? C197 Au4 Au3 87.9(2) . . ? C205 Au4 Ag2 125.4(2) . . ? C197 Au4 Ag2 54.6(2) . . ? Au3 Au4 Ag2 141.248(17) . . ? C205 Au4 Ag1 51.4(2) . . ? C197 Au4 Ag1 128.3(2) . . ? Au3 Au4 Ag1 141.645(18) . . ? Ag2 Au4 Ag1 77.043(18) . . ? C213 Au5 C221 179.1(3) . . ? C213 Au5 Au7 88.1(2) . . ? C221 Au5 Au7 92.3(2) . . ? C213 Au5 Au6 98.8(2) . . ? C221 Au5 Au6 80.9(2) . . ? Au7 Au5 Au6 57.031(10) . . ? C213 Au5 Ag2 53.4(2) . . ? C221 Au5 Ag2 126.7(2) . . ? Au7 Au5 Ag2 128.102(17) . . ? Au6 Au5 Ag2 147.422(18) . . ? C213 Au5 Ag1 126.7(2) . . ? C221 Au5 Ag1 53.0(2) . . ? Au7 Au5 Ag1 143.389(17) . . ? Au6 Au5 Ag1 118.635(17) . . ? Ag2 Au5 Ag1 76.925(17) . . ? P4 Au6 Au7 166.79(5) . . ? P4 Au6 Au9 120.58(5) . . ? Au7 Au6 Au9 60.257(10) . . ? P4 Au6 Au8 132.28(5) . . ? Au7 Au6 Au8 60.513(10) . . ? Au9 Au6 Au8 59.153(10) . . ? P4 Au6 Au5 109.56(5) . . ? Au7 Au6 Au5 61.315(10) . . ? Au9 Au6 Au5 113.186(13) . . ? Au8 Au6 Au5 112.797(13) . . ? P11 Au7 Au6 168.62(5) . . ? P11 Au7 Au9 130.64(6) . . ? Au6 Au7 Au9 60.289(10) . . ? P11 Au7 Au8 125.83(5) . . ? Au6 Au7 Au8 60.371(10) . . ? Au9 Au7 Au8 59.117(10) . . ? P11 Au7 Au5 107.52(5) . . ? Au6 Au7 Au5 61.654(10) . . ? Au9 Au7 Au5 113.500(13) . . ? Au8 Au7 Au5 112.963(13) . . ? P5 Au8 Au9 169.60(5) . . ? P5 Au8 Au6 127.65(5) . . ? Au9 Au8 Au6 60.205(10) . . ? P5 Au8 Au7 128.65(5) . . ? Au9 Au8 Au7 60.137(10) . . ? Au6 Au8 Au7 59.116(10) . . ? P5 Au8 Au10 108.21(5) . . ? Au9 Au8 Au10 61.434(10) . . ? Au6 Au8 Au10 113.396(12) . . ? Au7 Au8 Au10 112.365(13) . . ? P10 Au9 Au8 171.89(5) . . ? P10 Au9 Au7 125.69(5) . . ? Au8 Au9 Au7 60.747(10) . . ? P10 Au9 Au6 126.03(5) . . ? Au8 Au9 Au6 60.642(10) . . ? Au7 Au9 Au6 59.454(10) . . ? P10 Au9 Au10 109.13(5) . . ? Au8 Au9 Au10 62.754(10) . . ? Au7 Au9 Au10 113.971(12) . . ? Au6 Au9 Au10 114.885(13) . . ? C237 Au10 C229 177.4(3) . . ? C237 Au10 Au9 102.3(2) . . ? C229 Au10 Au9 79.7(2) . . ? C237 Au10 Au8 77.1(2) . . ? C229 Au10 Au8 105.4(2) . . ? Au9 Au10 Au8 55.811(9) . . ? C237 Au10 Ag3 53.1(2) . . ? C229 Au10 Ag3 124.4(2) . . ? Au9 Au10 Ag3 145.665(17) . . ? Au8 Au10 Ag3 125.456(17) . . ? C237 Au10 Ag4 126.5(2) . . ? C229 Au10 Ag4 51.2(2) . . ? Au9 Au10 Ag4 129.597(17) . . ? Au8 Au10 Ag4 139.613(18) . . ? Ag3 Au10 Ag4 74.400(18) . . ? C245 Au11 C253 176.4(3) . . ? C245 Au11 Ag4 54.8(2) . . ? C253 Au11 Ag4 128.8(2) . . ? C245 Au11 Ag3 128.5(2) . . ? C253 Au11 Ag3 54.4(2) . . ? Ag4 Au11 Ag3 78.67(2) . . ? C245 Au11 Au12 79.6(2) . . ? C253 Au11 Au12 97.4(2) . . ? Ag4 Au11 Au12 128.46(2) . . ? Ag3 Au11 Au12 151.653(18) . . ? P7 Au12 P6 169.13(7) . . ? P7 Au12 Au11 96.86(5) . . ? P6 Au12 Au11 94.00(5) . . ? C269 Au13 C261 179.8(4) . . ? C269 Au13 Au14 90.5(3) . . ? C261 Au13 Au14 89.3(3) . . ? C269 Au13 Ag4 127.5(3) . . ? C261 Au13 Ag4 52.7(3) . . ? Au14 Au13 Ag4 141.99(2) . . ? C269 Au13 Ag3 53.2(3) . . ? C261 Au13 Ag3 127.0(3) . . ? Au14 Au13 Ag3 139.20(2) . . ? Ag4 Au13 Ag3 76.416(19) . . ? P9 Au14 P8 168.45(7) . . ? P9 Au14 Au13 93.77(5) . . ? P8 Au14 Au13 96.19(5) . . ? C205 Ag1 C221 125.2(3) . . ? C205 Ag1 C189 120.1(3) . . ? C221 Ag1 C189 114.1(3) . . ? C205 Ag1 C206 27.2(3) . . ? C221 Ag1 C206 113.9(3) . . ? C189 Ag1 C206 119.6(3) . . ? C205 Ag1 Au2 123.6(2) . . ? C221 Ag1 Au2 100.8(2) . . ? C189 Ag1 Au2 43.3(3) . . ? C206 Ag1 Au2 144.76(17) . . ? C205 Ag1 Au5 107.8(2) . . ? C221 Ag1 Au5 42.8(2) . . ? C189 Ag1 Au5 121.6(3) . . ? C206 Ag1 Au5 118.27(18) . . ? Au2 Ag1 Au5 83.467(19) . . ? C205 Ag1 Au4 42.3(2) . . ? C221 Ag1 Au4 126.8(2) . . ? C189 Ag1 Au4 106.5(2) . . ? C206 Ag1 Au4 69.48(18) . . ? Au2 Ag1 Au4 85.669(18) . . ? Au5 Ag1 Au4 86.895(18) . . ? C181 Ag2 C213 117.4(3) . . ? C181 Ag2 C197 118.1(3) . . ? C213 Ag2 C197 123.9(3) . . ? C181 Ag2 C182 27.5(3) . . ? C213 Ag2 C182 106.9(3) . . ? C197 Ag2 C182 118.3(3) . . ? C181 Ag2 Au4 122.4(2) . . ? C213 Ag2 Au4 108.10(19) . . ? C197 Ag2 Au4 43.5(2) . . ? C182 Ag2 Au4 143.90(19) . . ? C181 Ag2 Au5 101.2(2) . . ? C213 Ag2 Au5 42.8(2) . . ? C197 Ag2 Au5 129.0(2) . . ? C182 Ag2 Au5 111.69(18) . . ? Au4 Ag2 Au5 88.779(18) . . ? C181 Ag2 Au2 41.6(2) . . ? C213 Ag2 Au2 120.8(2) . . ? C197 Ag2 Au2 105.8(2) . . ? C182 Ag2 Au2 69.1(2) . . ? Au4 Ag2 Au2 85.654(18) . . ? Au5 Ag2 Au2 82.053(17) . . ? C253 Ag3 C269 117.8(3) . . ? C253 Ag3 C237 130.6(3) . . ? C269 Ag3 C237 110.9(3) . . ? C253 Ag3 C238 119.3(3) . . ? C269 Ag3 C238 110.8(3) . . ? C237 Ag3 C238 27.1(3) . . ? C253 Ag3 Au11 43.3(2) . . ? C269 Ag3 Au11 123.0(3) . . ? C237 Ag3 Au11 113.1(2) . . ? C238 Ag3 Au11 124.96(17) . . ? C253 Ag3 Au13 104.4(2) . . ? C269 Ag3 Au13 42.1(3) . . ? C237 Ag3 Au13 117.4(2) . . ? C238 Ag3 Au13 136.33(18) . . ? Au11 Ag3 Au13 85.283(19) . . ? C253 Ag3 Au10 127.9(2) . . ? C269 Ag3 Au10 102.7(3) . . ? C237 Ag3 Au10 41.4(2) . . ? C238 Ag3 Au10 68.59(19) . . ? Au11 Ag3 Au10 87.911(18) . . ? Au13 Ag3 Au10 83.835(18) . . ? C261 Ag4 C245 126.6(3) . . ? C261 Ag4 C229 117.1(3) . . ? C245 Ag4 C229 115.6(3) . . ? C261 Ag4 C230 105.5(3) . . ? C245 Ag4 C230 117.1(3) . . ? C229 Ag4 C230 27.5(3) . . ? C261 Ag4 Au11 109.2(3) . . ? C245 Ag4 Au11 43.4(2) . . ? C229 Ag4 Au11 122.5(2) . . ? C230 Ag4 Au11 144.3(2) . . ? C261 Ag4 Au13 43.4(3) . . ? C245 Ag4 Au13 127.3(2) . . ? C229 Ag4 Au13 104.3(2) . . ? C230 Ag4 Au13 114.2(2) . . ? Au11 Ag4 Au13 86.65(2) . . ? C261 Ag4 Au10 120.1(3) . . ? C245 Ag4 Au10 105.1(2) . . ? C229 Ag4 Au10 40.9(2) . . ? C230 Ag4 Au10 68.3(2) . . ? Au11 Ag4 Au10 87.14(2) . . ? Au13 Ag4 Au10 83.08(2) . . ? C7 P1 C1 104.2(4) . . ? C7 P1 C13 105.3(4) . . ? C1 P1 C13 108.6(4) . . ? C7 P1 Au1 115.3(3) . . ? C1 P1 Au1 108.2(3) . . ? C13 P1 Au1 114.6(2) . . ? C25 P2 C16 106.5(4) . . ? C25 P2 C19 105.8(3) . . ? C16 P2 C19 105.4(3) . . ? C25 P2 Au3 112.8(3) . . ? C16 P2 Au3 114.9(3) . . ? C19 P2 Au3 110.9(3) . . ? C37 P3 C31 106.4(4) . . ? C37 P3 C43 106.8(3) . . ? C31 P3 C43 105.2(3) . . ? C37 P3 Au3 113.7(3) . . ? C31 P3 Au3 113.1(3) . . ? C43 P3 Au3 111.1(2) . . ? C49 P4 C46 102.7(3) . . ? C49 P4 C55 104.1(3) . . ? C46 P4 C55 107.6(3) . . ? C49 P4 Au6 118.5(2) . . ? C46 P4 Au6 114.5(3) . . ? C55 P4 Au6 108.5(3) . . ? C67 P5 C61 108.7(4) . . ? C67 P5 C73 103.4(4) . . ? C61 P5 C73 103.0(3) . . ? C67 P5 Au8 112.7(2) . . ? C61 P5 Au8 112.0(3) . . ? C73 P5 Au8 116.2(3) . . ? C85 P6 C79 102.2(5) . . ? C85 P6 C76 105.2(4) . . ? C79 P6 C76 107.0(5) . . ? C85 P6 Au12 114.2(4) . . ? C79 P6 Au12 113.8(4) . . ? C76 P6 Au12 113.5(3) . . ? C91 P7 C97 106.8(4) . . ? C91 P7 C103 104.9(3) . . ? C97 P7 C103 106.9(4) . . ? C91 P7 Au12 111.0(3) . . ? C97 P7 Au12 112.5(3) . . ? C103 P7 Au12 114.1(3) . . ? C109 P8 C106 107.0(4) . . ? C109 P8 C115 105.2(4) . . ? C106 P8 C115 106.3(4) . . ? C109 P8 Au14 114.1(3) . . ? C106 P8 Au14 114.6(3) . . ? C115 P8 Au14 108.9(3) . . ? C121 P9 C133 104.9(4) . . ? C121 P9 C127 107.0(4) . . ? C133 P9 C127 105.0(3) . . ? C121 P9 Au14 110.2(3) . . ? C133 P9 Au14 115.1(2) . . ? C127 P9 Au14 113.9(2) . . ? C136 P10 C145 106.0(4) . . ? C136 P10 C139 105.1(4) . . ? C145 P10 C139 104.4(4) . . ? C136 P10 Au9 115.1(2) . . ? C145 P10 Au9 113.6(3) . . ? C139 P10 Au9 111.7(3) . . ? C151 P11 C163 108.3(4) . . ? C151 P11 C157 105.3(4) . . ? C163 P11 C157 102.2(4) . . ? C151 P11 Au7 108.4(3) . . ? C163 P11 Au7 112.9(3) . . ? C157 P11 Au7 119.1(3) . . ? C169 P12 C175 106.1(4) . . ? C169 P12 C166 105.5(4) . . ? C175 P12 C166 105.4(4) . . ? C169 P12 Au1 114.0(3) . . ? C175 P12 Au1 112.0(3) . . ? C166 P12 Au1 113.1(2) . . ? F3 P13 F2 93.5(7) . . ? F3 P13 F5 92.0(6) . . ? F2 P13 F5 86.2(7) . . ? F3 P13 F6 91.0(7) . . ? F2 P13 F6 94.3(7) . . ? F5 P13 F6 176.9(7) . . ? F3 P13 F4 91.2(7) . . ? F2 P13 F4 174.3(8) . . ? F5 P13 F4 90.4(6) . . ? F6 P13 F4 88.8(7) . . ? F3 P13 F1 177.6(7) . . ? F2 P13 F1 88.9(7) . . ? F5 P13 F1 88.1(6) . . ? F6 P13 F1 88.8(6) . . ? F4 P13 F1 86.4(7) . . ? F32 P18 F33 92.6(6) . . ? F32 P18 F31 92.1(7) . . ? F33 P18 F31 175.2(8) . . ? F32 P18 F35 91.5(7) . . ? F33 P18 F35 91.1(6) . . ? F31 P18 F35 89.8(7) . . ? F32 P18 F34 179.6(11) . . ? F33 P18 F34 87.6(7) . . ? F31 P18 F34 87.7(7) . . ? F35 P18 F34 88.8(7) . . ? F32 P18 F36 91.0(7) . . ? F33 P18 F36 90.5(7) . . ? F31 P18 F36 88.4(7) . . ? F35 P18 F36 177.0(7) . . ? F34 P18 F36 88.7(7) . . ? F10 P14 F11 89.7(4) . . ? F10 P14 F9 90.1(5) . . ? F11 P14 F9 88.1(4) . . ? F10 P14 F12 88.3(5) . . ? F11 P14 F12 175.8(6) . . ? F9 P14 F12 88.3(5) . . ? F10 P14 F8 177.3(5) . . ? F11 P14 F8 91.6(4) . . ? F9 P14 F8 92.3(5) . . ? F12 P14 F8 90.5(5) . . ? F10 P14 F7 89.7(4) . . ? F11 P14 F7 91.4(4) . . ? F9 P14 F7 179.4(4) . . ? F12 P14 F7 92.2(5) . . ? F8 P14 F7 88.0(5) . . ? F15 P15 F14 90.2(4) . . ? F15 P15 F17 92.2(4) . . ? F14 P15 F17 90.6(3) . . ? F15 P15 F13 178.3(4) . . ? F14 P15 F13 90.6(4) . . ? F17 P15 F13 89.3(4) . . ? F15 P15 F18 89.9(4) . . ? F14 P15 F18 90.1(3) . . ? F17 P15 F18 177.8(4) . . ? F13 P15 F18 88.6(3) . . ? F15 P15 F16 90.1(4) . . ? F14 P15 F16 179.4(3) . . ? F17 P15 F16 89.8(3) . . ? F13 P15 F16 89.1(4) . . ? F18 P15 F16 89.5(3) . . ? F20 P16 F24 89.6(7) . . ? F20 P16 F21 91.3(6) . . ? F24 P16 F21 87.2(7) . . ? F20 P16 F19 90.8(6) . . ? F24 P16 F19 90.1(7) . . ? F21 P16 F19 176.6(9) . . ? F20 P16 F22 178.8(9) . . ? F24 P16 F22 89.4(7) . . ? F21 P16 F22 89.2(6) . . ? F19 P16 F22 88.6(6) . . ? F20 P16 F23 92.4(7) . . ? F24 P16 F23 177.6(7) . . ? F21 P16 F23 91.4(7) . . ? F19 P16 F23 91.2(7) . . ? F22 P16 F23 88.7(6) . . ? F27 P17 F26 94.1(6) . . ? F27 P17 F30 89.2(7) . . ? F26 P17 F30 93.1(5) . . ? F27 P17 F29 89.9(8) . . ? F26 P17 F29 87.9(6) . . ? F30 P17 F29 178.8(7) . . ? F27 P17 F25 178.3(6) . . ? F26 P17 F25 87.5(5) . . ? F30 P17 F25 90.2(6) . . ? F29 P17 F25 90.6(7) . . ? F27 P17 F28 89.3(6) . . ? F26 P17 F28 176.3(6) . . ? F30 P17 F28 88.5(6) . . ? F29 P17 F28 90.6(6) . . ? F25 P17 F28 89.1(5) . . ? C285 O1 C287 119.2(17) . . ? C2 C1 C6 118.7(7) . . ? C2 C1 P1 120.1(6) . . ? C6 C1 P1 121.1(6) . . ? C1 C2 C3 121.1(7) . . ? C1 C2 H2 119.5 . . ? C3 C2 H2 119.5 . . ? C2 C3 C4 119.3(8) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 120.5(8) . . ? C5 C4 H4 119.7 . . ? C3 C4 H4 119.7 . . ? C4 C5 C6 120.0(7) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.4(8) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? C12 C7 C8 119.1(8) . . ? C12 C7 P1 123.5(7) . . ? C8 C7 P1 117.4(6) . . ? C9 C8 C7 118.6(9) . . ? C9 C8 H8 120.7 . . ? C7 C8 H8 120.7 . . ? C10 C9 C8 121.0(9) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 121.0(9) . . ? C9 C10 H10 119.5 . . ? C11 C10 H10 119.5 . . ? C10 C11 C12 119.4(9) . . ? C10 C11 H11 120.3 . . ? C12 C11 H11 120.3 . . ? C11 C12 C7 120.8(8) . . ? C11 C12 H12 119.6 . . ? C7 C12 H12 119.6 . . ? C18 C13 C14 118.6(7) . . ? C18 C13 P1 123.6(6) . . ? C14 C13 P1 117.8(6) . . ? C15 C14 C13 120.9(7) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C14 C15 C16 119.8(7) . . ? C14 C15 H15 120.1 . . ? C16 C15 H15 120.1 . . ? C17 C16 C15 119.3(7) . . ? C17 C16 P2 120.4(6) . . ? C15 C16 P2 120.2(6) . . ? C16 C17 C18 121.0(7) . . ? C16 C17 H17 119.5 . . ? C18 C17 H17 119.5 . . ? C17 C18 C13 120.4(7) . . ? C17 C18 H18 119.8 . . ? C13 C18 H18 119.8 . . ? C20 C19 C24 120.8(7) . . ? C20 C19 P2 121.4(6) . . ? C24 C19 P2 117.8(6) . . ? C19 C20 C21 117.6(8) . . ? C19 C20 H20 121.2 . . ? C21 C20 H20 121.2 . . ? C22 C21 C20 121.6(9) . . ? C22 C21 H21 119.2 . . ? C20 C21 H21 119.2 . . ? C21 C22 C23 120.5(8) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C24 C23 C22 120.2(8) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C19 119.3(8) . . ? C23 C24 H24 120.4 . . ? C19 C24 H24 120.4 . . ? C26 C25 C30 118.6(8) . . ? C26 C25 P2 120.7(6) . . ? C30 C25 P2 120.7(7) . . ? C25 C26 C27 120.2(8) . . ? C25 C26 H26 119.9 . . ? C27 C26 H26 119.9 . . ? C28 C27 C26 119.1(9) . . ? C28 C27 H27 120.5 . . ? C26 C27 H27 120.5 . . ? C29 C28 C27 120.1(9) . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 121.3(9) . . ? C28 C29 H29 119.4 . . ? C30 C29 H29 119.4 . . ? C29 C30 C25 120.7(9) . . ? C29 C30 H30 119.7 . . ? C25 C30 H30 119.7 . . ? C32 C31 C36 118.1(8) . . ? C32 C31 P3 120.2(7) . . ? C36 C31 P3 121.7(7) . . ? C31 C32 C33 120.4(11) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C34 C33 C32 120.6(12) . . ? C34 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C35 C34 C33 119.6(10) . . ? C35 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C34 C35 C36 120.5(9) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C31 C36 C35 120.7(9) . . ? C31 C36 H36 119.6 . . ? C35 C36 H36 119.6 . . ? C42 C37 C38 118.4(8) . . ? C42 C37 P3 122.4(6) . . ? C38 C37 P3 119.2(6) . . ? C39 C38 C37 120.8(9) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C38 C39 C40 119.4(9) . . ? C38 C39 H39 120.3 . . ? C40 C39 H39 120.3 . . ? C41 C40 C39 119.8(9) . . ? C41 C40 H40 120.1 . . ? C39 C40 H40 120.1 . . ? C40 C41 C42 120.9(10) . . ? C40 C41 H41 119.6 . . ? C42 C41 H41 119.6 . . ? C41 C42 C37 120.6(8) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? C44 C43 C48 119.6(6) . . ? C44 C43 P3 119.9(6) . . ? C48 C43 P3 120.1(5) . . ? C43 C44 C45 120.4(7) . . ? C43 C44 H44 119.8 . . ? C45 C44 H44 119.8 . . ? C44 C45 C46 119.9(7) . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C47 C46 C45 119.1(7) . . ? C47 C46 P4 118.7(6) . . ? C45 C46 P4 122.2(5) . . ? C48 C47 C46 120.3(7) . . ? C48 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C47 C48 C43 120.6(7) . . ? C47 C48 H48 119.7 . . ? C43 C48 H48 119.7 . . ? C54 C49 C50 119.3(7) . . ? C54 C49 P4 122.6(6) . . ? C50 C49 P4 117.6(6) . . ? C51 C50 C49 119.6(8) . . ? C51 C50 H50 120.2 . . ? C49 C50 H50 120.2 . . ? C52 C51 C50 120.5(8) . . ? C52 C51 H51 119.7 . . ? C50 C51 H51 119.7 . . ? C51 C52 C53 120.3(8) . . ? C51 C52 H52 119.9 . . ? C53 C52 H52 119.9 . . ? C52 C53 C54 120.2(8) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C53 C54 C49 120.0(8) . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C60 C55 C56 120.0(8) . . ? C60 C55 P4 122.7(6) . . ? C56 C55 P4 117.0(6) . . ? C55 C56 C57 120.4(8) . . ? C55 C56 H56 119.8 . . ? C57 C56 H56 119.8 . . ? C58 C57 C56 120.2(8) . . ? C58 C57 H57 119.9 . . ? C56 C57 H57 119.9 . . ? C57 C58 C59 120.4(9) . . ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 . . ? C58 C59 C60 119.4(9) . . ? C58 C59 H59 120.3 . . ? C60 C59 H59 120.3 . . ? C55 C60 C59 119.7(8) . . ? C55 C60 H60 120.2 . . ? C59 C60 H60 120.2 . . ? C66 C61 C62 119.4(8) . . ? C66 C61 P5 122.7(7) . . ? C62 C61 P5 117.7(6) . . ? C63 C62 C61 120.6(9) . . ? C63 C62 H62 119.7 . . ? C61 C62 H62 119.7 . . ? C64 C63 C62 119.9(10) . . ? C64 C63 H63 120.0 . . ? C62 C63 H63 120.0 . . ? C65 C64 C63 120.5(9) . . ? C65 C64 H64 119.7 . . ? C63 C64 H64 119.7 . . ? C64 C65 C66 122.1(10) . . ? C64 C65 H65 119.0 . . ? C66 C65 H65 119.0 . . ? C61 C66 C65 117.6(10) . . ? C61 C66 H66 121.2 . . ? C65 C66 H66 121.2 . . ? C72 C67 C68 118.8(8) . . ? C72 C67 P5 121.9(6) . . ? C68 C67 P5 119.1(6) . . ? C69 C68 C67 120.7(7) . . ? C69 C68 H68 119.6 . . ? C67 C68 H68 119.6 . . ? C68 C69 C70 119.8(8) . . ? C68 C69 H69 120.1 . . ? C70 C69 H69 120.1 . . ? C71 C70 C69 120.1(9) . . ? C71 C70 H70 120.0 . . ? C69 C70 H70 120.0 . . ? C70 C71 C72 120.0(8) . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C67 C72 C71 120.5(8) . . ? C67 C72 H72 119.8 . . ? C71 C72 H72 119.8 . . ? C74 C73 C78 118.8(7) . . ? C74 C73 P5 120.7(6) . . ? C78 C73 P5 120.5(6) . . ? C73 C74 C75 120.2(9) . . ? C73 C74 H74 119.9 . . ? C75 C74 H74 119.9 . . ? C74 C75 C76 120.7(9) . . ? C74 C75 H75 119.7 . . ? C76 C75 H75 119.7 . . ? C77 C76 C75 119.5(8) . . ? C77 C76 P6 119.6(7) . . ? C75 C76 P6 120.6(8) . . ? C76 C77 C78 120.0(9) . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C77 C78 C73 120.7(8) . . ? C77 C78 H78 119.6 . . ? C73 C78 H78 119.6 . . ? C80 C79 C84 117.2(12) . . ? C80 C79 P6 119.2(9) . . ? C84 C79 P6 123.6(9) . . ? C79 C80 C81 119.4(12) . . ? C79 C80 H80 120.3 . . ? C81 C80 H80 120.3 . . ? C82 C81 C80 121.4(14) . . ? C82 C81 H81 119.3 . . ? C80 C81 H81 119.3 . . ? C81 C82 C83 120.6(16) . . ? C81 C82 H82 119.7 . . ? C83 C82 H82 119.7 . . ? C84 C83 C82 117.6(14) . . ? C84 C83 H83 121.2 . . ? C82 C83 H83 121.2 . . ? C83 C84 C79 123.6(12) . . ? C83 C84 H84 118.2 . . ? C79 C84 H84 118.2 . . ? C86 C85 C90 120.0 . . ? C86 C85 P6 119.1(6) . . ? C90 C85 P6 120.8(6) . . ? C87 C86 C85 120.0 . . ? C87 C86 H86 120.0 . . ? C85 C86 H86 120.0 . . ? C88 C87 C86 120.0 . . ? C88 C87 H87 120.0 . . ? C86 C87 H87 120.0 . . ? C87 C88 C89 120.0 . . ? C87 C88 H88 120.0 . . ? C89 C88 H88 120.0 . . ? C88 C89 C90 120.0 . . ? C88 C89 H89 120.0 . . ? C90 C89 H89 120.0 . . ? C89 C90 C85 120.0 . . ? C89 C90 H90 120.0 . . ? C85 C90 H90 120.0 . . ? C92 C91 C96 119.4(7) . . ? C92 C91 P7 121.8(6) . . ? C96 C91 P7 118.8(6) . . ? C93 C92 C91 121.0(8) . . ? C93 C92 H92 119.5 . . ? C91 C92 H92 119.5 . . ? C94 C93 C92 119.8(8) . . ? C94 C93 H93 120.1 . . ? C92 C93 H93 120.1 . . ? C93 C94 C95 120.4(8) . . ? C93 C94 H94 119.8 . . ? C95 C94 H94 119.8 . . ? C94 C95 C96 119.9(8) . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C95 C96 C91 119.5(8) . . ? C95 C96 H96 120.3 . . ? C91 C96 H96 120.3 . . ? C98 C97 C102 119.6(9) . . ? C98 C97 P7 119.7(8) . . ? C102 C97 P7 120.6(7) . . ? C97 C98 C99 120.1(11) . . ? C97 C98 H98 119.9 . . ? C99 C98 H98 119.9 . . ? C100 C99 C98 119.5(10) . . ? C100 C99 H99 120.3 . . ? C98 C99 H99 120.3 . . ? C99 C100 C101 121.4(12) . . ? C99 C100 H100 119.3 . . ? C101 C100 H100 119.3 . . ? C102 C101 C100 117.7(14) . . ? C102 C101 H101 121.1 . . ? C100 C101 H101 121.1 . . ? C101 C102 C97 121.0(10) . . ? C101 C102 H102 119.5 . . ? C97 C102 H102 119.5 . . ? C108 C103 C104 118.6(7) . . ? C108 C103 P7 117.2(6) . . ? C104 C103 P7 124.2(6) . . ? C103 C104 C105 120.9(9) . . ? C103 C104 H104 119.5 . . ? C105 C104 H104 119.5 . . ? C104 C105 C106 121.3(8) . . ? C104 C105 H105 119.3 . . ? C106 C105 H105 119.3 . . ? C107 C106 C105 117.8(7) . . ? C107 C106 P8 122.7(6) . . ? C105 C106 P8 119.3(6) . . ? C106 C107 C108 120.4(8) . . ? C106 C107 H107 119.8 . . ? C108 C107 H107 119.8 . . ? C103 C108 C107 120.8(7) . . ? C103 C108 H108 119.6 . . ? C107 C108 H108 119.6 . . ? C110 C109 C114 120.0 . . ? C110 C109 P8 122.3(5) . . ? C114 C109 P8 117.7(5) . . ? C109 C110 C111 120.0 . . ? C109 C110 H110 120.0 . . ? C111 C110 H110 120.0 . . ? C112 C111 C110 120.0 . . ? C112 C111 H111 120.0 . . ? C110 C111 H111 120.0 . . ? C111 C112 C113 120.0 . . ? C111 C112 H112 120.0 . . ? C113 C112 H112 120.0 . . ? C114 C113 C112 120.0 . . ? C114 C113 H113 120.0 . . ? C112 C113 H113 120.0 . . ? C113 C114 C109 120.0 . . ? C113 C114 H114 120.0 . . ? C109 C114 H114 120.0 . . ? C116 C115 C120 119.7(9) . . ? C116 C115 P8 121.0(8) . . ? C120 C115 P8 119.3(6) . . ? C115 C116 C117 119.0(11) . . ? C115 C116 H116 120.5 . . ? C117 C116 H116 120.5 . . ? C118 C117 C116 120.7(10) . . ? C118 C117 H117 119.6 . . ? C116 C117 H117 119.6 . . ? C119 C118 C117 120.1(10) . . ? C119 C118 H118 120.0 . . ? C117 C118 H118 120.0 . . ? C118 C119 C120 120.6(11) . . ? C118 C119 H119 119.7 . . ? C120 C119 H119 119.7 . . ? C115 C120 C119 120.0(9) . . ? C115 C120 H120 120.0 . . ? C119 C120 H120 120.0 . . ? C122 C121 C126 118.9(8) . . ? C122 C121 P9 118.4(6) . . ? C126 C121 P9 122.6(7) . . ? C121 C122 C123 120.3(8) . . ? C121 C122 H122 119.8 . . ? C123 C122 H122 119.8 . . ? C124 C123 C122 120.0(9) . . ? C124 C123 H123 120.0 . . ? C122 C123 H123 120.0 . . ? C123 C124 C125 119.6(9) . . ? C123 C124 H124 120.2 . . ? C125 C124 H124 120.2 . . ? C124 C125 C126 120.7(9) . . ? C124 C125 H125 119.7 . . ? C126 C125 H125 119.7 . . ? C125 C126 C121 120.5(9) . . ? C125 C126 H126 119.8 . . ? C121 C126 H126 119.8 . . ? C128 C127 C132 119.6(7) . . ? C128 C127 P9 120.4(5) . . ? C132 C127 P9 119.9(6) . . ? C127 C128 C129 121.3(7) . . ? C127 C128 H128 119.3 . . ? C129 C128 H128 119.3 . . ? C128 C129 C130 118.3(8) . . ? C128 C129 H129 120.9 . . ? C130 C129 H129 120.9 . . ? C131 C130 C129 120.7(8) . . ? C131 C130 H130 119.6 . . ? C129 C130 H130 119.6 . . ? C130 C131 C132 120.4(8) . . ? C130 C131 H131 119.8 . . ? C132 C131 H131 119.8 . . ? C131 C132 C127 119.6(7) . . ? C131 C132 H132 120.2 . . ? C127 C132 H132 120.2 . . ? C134 C133 C138 118.7(7) . . ? C134 C133 P9 120.8(6) . . ? C138 C133 P9 120.5(6) . . ? C133 C134 C135 121.2(8) . . ? C133 C134 H134 119.4 . . ? C135 C134 H134 119.4 . . ? C136 C135 C134 121.2(8) . . ? C136 C135 H135 119.4 . . ? C134 C135 H135 119.4 . . ? C135 C136 C137 117.8(7) . . ? C135 C136 P10 124.2(6) . . ? C137 C136 P10 118.0(6) . . ? C138 C137 C136 121.5(9) . . ? C138 C137 H137 119.2 . . ? C136 C137 H137 119.2 . . ? C137 C138 C133 119.5(9) . . ? C137 C138 H138 120.3 . . ? C133 C138 H138 120.3 . . ? C144 C139 C140 118.9(8) . . ? C144 C139 P10 120.5(6) . . ? C140 C139 P10 120.5(7) . . ? C141 C140 C139 119.3(10) . . ? C141 C140 H140 120.3 . . ? C139 C140 H140 120.3 . . ? C142 C141 C140 120.4(9) . . ? C142 C141 H141 119.8 . . ? C140 C141 H141 119.8 . . ? C143 C142 C141 119.8(10) . . ? C143 C142 H142 120.1 . . ? C141 C142 H142 120.1 . . ? C142 C143 C144 120.6(10) . . ? C142 C143 H143 119.7 . . ? C144 C143 H143 119.7 . . ? C139 C144 C143 120.9(8) . . ? C139 C144 H144 119.5 . . ? C143 C144 H144 119.5 . . ? C150 C145 C146 118.2(8) . . ? C150 C145 P10 120.1(6) . . ? C146 C145 P10 120.9(7) . . ? C145 C146 C147 117.7(12) . . ? C145 C146 H146 121.2 . . ? C147 C146 H146 121.2 . . ? C148 C147 C146 120.9(13) . . ? C148 C147 H147 119.6 . . ? C146 C147 H147 119.6 . . ? C149 C148 C147 119.7(11) . . ? C149 C148 H148 120.1 . . ? C147 C148 H148 120.1 . . ? C148 C149 C150 120.4(10) . . ? C148 C149 H149 119.8 . . ? C150 C149 H149 119.8 . . ? C145 C150 C149 122.8(8) . . ? C145 C150 H150 118.6 . . ? C149 C150 H150 118.6 . . ? C156 C151 C152 118.5(8) . . ? C156 C151 P11 122.9(7) . . ? C152 C151 P11 118.5(7) . . ? C153 C152 C151 119.8(10) . . ? C153 C152 H152 120.1 . . ? C151 C152 H152 120.1 . . ? C154 C153 C152 120.6(10) . . ? C154 C153 H153 119.7 . . ? C152 C153 H153 119.7 . . ? C153 C154 C155 120.9(10) . . ? C153 C154 H154 119.5 . . ? C155 C154 H154 119.5 . . ? C154 C155 C156 119.6(10) . . ? C154 C155 H155 120.2 . . ? C156 C155 H155 120.2 . . ? C151 C156 C155 120.4(9) . . ? C151 C156 H156 119.8 . . ? C155 C156 H156 119.8 . . ? C162 C157 C158 118.8(9) . . ? C162 C157 P11 118.6(6) . . ? C158 C157 P11 122.4(9) . . ? C157 C158 C159 119.6(12) . . ? C157 C158 H158 120.2 . . ? C159 C158 H158 120.2 . . ? C160 C159 C158 119.3(11) . . ? C160 C159 H159 120.3 . . ? C158 C159 H159 120.3 . . ? C161 C160 C159 121.1(12) . . ? C161 C160 H160 119.5 . . ? C159 C160 H160 119.5 . . ? C160 C161 C162 120.0(13) . . ? C160 C161 H161 120.0 . . ? C162 C161 H161 120.0 . . ? C157 C162 C161 121.1(10) . . ? C157 C162 H162 119.4 . . ? C161 C162 H162 119.4 . . ? C164 C163 C168 118.3(8) . . ? C164 C163 P11 123.8(7) . . ? C168 C163 P11 117.9(6) . . ? C163 C164 C165 121.6(9) . . ? C163 C164 H164 119.2 . . ? C165 C164 H164 119.2 . . ? C166 C165 C164 119.7(8) . . ? C166 C165 H165 120.2 . . ? C164 C165 H165 120.2 . . ? C165 C166 C167 120.1(8) . . ? C165 C166 P12 120.8(6) . . ? C167 C166 P12 118.8(7) . . ? C168 C167 C166 119.3(8) . . ? C168 C167 H167 120.3 . . ? C166 C167 H167 120.3 . . ? C163 C168 C167 120.9(7) . . ? C163 C168 H168 119.5 . . ? C167 C168 H168 119.5 . . ? C170 C169 C174 118.3(9) . . ? C170 C169 P12 123.4(8) . . ? C174 C169 P12 118.3(6) . . ? C169 C170 C171 121.9(11) . . ? C169 C170 H170 119.0 . . ? C171 C170 H170 119.0 . . ? C172 C171 C170 119.8(10) . . ? C172 C171 H171 120.1 . . ? C170 C171 H171 120.1 . . ? C171 C172 C173 121.6(11) . . ? C171 C172 H172 119.2 . . ? C173 C172 H172 119.2 . . ? C174 C173 C172 116.9(10) . . ? C174 C173 H173 121.6 . . ? C172 C173 H173 121.6 . . ? C173 C174 C169 121.5(9) . . ? C173 C174 H174 119.2 . . ? C169 C174 H174 119.2 . . ? C180 C175 C176 119.7(9) . . ? C180 C175 P12 119.5(8) . . ? C176 C175 P12 120.8(7) . . ? C177 C176 C175 119.5(10) . . ? C177 C176 H176 120.2 . . ? C175 C176 H176 120.2 . . ? C176 C177 C178 120.9(11) . . ? C176 C177 H177 119.6 . . ? C178 C177 H177 119.6 . . ? C179 C178 C177 119.2(11) . . ? C179 C178 H178 120.4 . . ? C177 C178 H178 120.4 . . ? C178 C179 C180 121.3(10) . . ? C178 C179 H179 119.4 . . ? C180 C179 H179 119.4 . . ? C175 C180 C179 119.3(9) . . ? C175 C180 H180 120.4 . . ? C179 C180 H180 120.4 . . ? C182 C181 Au2 175.7(8) . . ? C182 C181 Ag2 89.1(6) . . ? Au2 C181 Ag2 86.7(3) . . ? C181 C182 C183 175.9(9) . . ? C181 C182 Ag2 63.4(5) . . ? C183 C182 Ag2 120.4(6) . . ? C184 C183 C188 121.1(9) . . ? C184 C183 C182 121.8(8) . . ? C188 C183 C182 117.0(9) . . ? C185 C184 C183 121.5(10) . . ? C185 C184 H184 119.3 . . ? C183 C184 H184 119.3 . . ? C184 C185 C186 118.0(11) . . ? C184 C185 H185 121.0 . . ? C186 C185 H185 121.0 . . ? C187 C186 C185 120.2(11) . . ? C187 C186 H186 119.9 . . ? C185 C186 H186 119.9 . . ? C186 C187 C188 124.6(12) . . ? C186 C187 H187 117.7 . . ? C188 C187 H187 117.7 . . ? C187 C188 C183 114.5(11) . . ? C190 C189 Au2 174.1(8) . . ? C190 C189 Ag1 97.6(6) . . ? Au2 C189 Ag1 82.4(3) . . ? C189 C190 C191 173.8(9) . . ? C196 C191 C192 119.1(10) . . ? C196 C191 C190 120.6(10) . . ? C192 C191 C190 120.3(8) . . ? C193 C192 C191 121.6(10) . . ? C193 C192 H192 119.2 . . ? C191 C192 H192 119.2 . . ? C192 C193 C194 120.0(12) . . ? C192 C193 H193 120.0 . . ? C194 C193 H193 120.0 . . ? C193 C194 C195 118.4(11) . . ? C193 C194 H194 120.8 . . ? C195 C194 H194 120.8 . . ? C194 C195 C196 122.9(11) . . ? C194 C195 H195 118.6 . . ? C196 C195 H195 118.6 . . ? C191 C196 C195 118.1(12) . . ? C191 C196 H196 120.9 . . ? C195 C196 H196 120.9 . . ? C198 C197 Au4 175.7(7) . . ? C198 C197 Ag2 95.7(6) . . ? Au4 C197 Ag2 81.9(3) . . ? C197 C198 C199 177.8(9) . . ? C204 C199 C200 119.7(8) . . ? C204 C199 C198 121.1(7) . . ? C200 C199 C198 119.0(8) . . ? C201 C200 C199 119.5(9) . . ? C201 C200 H200 120.2 . . ? C199 C200 H200 120.2 . . ? C200 C201 C202 120.8(8) . . ? C200 C201 H201 119.6 . . ? C202 C201 H201 119.6 . . ? C203 C202 C201 119.0(9) . . ? C203 C202 H202 120.5 . . ? C201 C202 H202 120.5 . . ? C204 C203 C202 120.5(9) . . ? C204 C203 H203 119.8 . . ? C202 C203 H203 119.8 . . ? C203 C204 C199 120.5(8) . . ? C203 C204 H204 119.7 . . ? C199 C204 H204 119.7 . . ? C206 C205 Au4 177.2(7) . . ? C206 C205 Ag1 91.4(5) . . ? Au4 C205 Ag1 86.4(3) . . ? C205 C206 C207 177.3(8) . . ? C205 C206 Ag1 61.4(5) . . ? C207 C206 Ag1 120.4(6) . . ? C208 C207 C212 119.7(8) . . ? C208 C207 C206 121.4(8) . . ? C212 C207 C206 118.9(8) . . ? C207 C208 C209 120.7(9) . . ? C207 C208 H208 119.7 . . ? C209 C208 H208 119.7 . . ? C210 C209 C208 118.1(9) . . ? C210 C209 H209 120.9 . . ? C208 C209 H209 120.9 . . ? C211 C210 C209 121.8(9) . . ? C211 C210 H210 119.1 . . ? C209 C210 H210 119.1 . . ? C210 C211 C212 119.5(9) . . ? C210 C211 H211 120.2 . . ? C212 C211 H211 120.2 . . ? C211 C212 C207 120.1(9) . . ? C211 C212 H212 119.9 . . ? C207 C212 H212 119.9 . . ? C214 C213 Au5 177.5(8) . . ? C214 C213 Ag2 96.5(5) . . ? Au5 C213 Ag2 83.7(3) . . ? C213 C214 C215 179.3(9) . . ? C220 C215 C216 119.4(9) . . ? C220 C215 C214 121.3(8) . . ? C216 C215 C214 119.3(9) . . ? C217 C216 C215 119.8(11) . . ? C217 C216 H216 120.1 . . ? C215 C216 H216 120.1 . . ? C216 C217 C218 120.0(11) . . ? C216 C217 H217 120.0 . . ? C218 C217 H217 120.0 . . ? C219 C218 C217 120.1(11) . . ? C219 C218 H218 120.0 . . ? C217 C218 H218 120.0 . . ? C220 C219 C218 119.9(11) . . ? C220 C219 H219 120.1 . . ? C218 C219 H219 120.1 . . ? C219 C220 C215 120.8(10) . . ? C219 C220 H220 119.6 . . ? C215 C220 H220 119.6 . . ? C222 C221 Au5 177.3(8) . . ? C222 C221 Ag1 96.5(6) . . ? Au5 C221 Ag1 84.2(3) . . ? C221 C222 C223 178.9(10) . . ? C228 C223 C224 118.5(8) . . ? C228 C223 C222 121.6(8) . . ? C224 C223 C222 119.9(8) . . ? C225 C224 C223 121.3(9) . . ? C225 C224 H224 119.4 . . ? C223 C224 H224 119.4 . . ? C226 C225 C224 118.2(10) . . ? C226 C225 H225 120.9 . . ? C224 C225 H225 120.9 . . ? C225 C226 C227 121.9(10) . . ? C225 C226 H226 119.0 . . ? C227 C226 H226 119.0 . . ? C228 C227 C226 118.7(10) . . ? C228 C227 H227 120.7 . . ? C226 C227 H227 120.7 . . ? C227 C228 C223 121.4(9) . . ? C227 C228 H228 119.3 . . ? C223 C228 H228 119.3 . . ? C230 C229 Au10 173.8(7) . . ? C230 C229 Ag4 87.2(6) . . ? Au10 C229 Ag4 87.9(3) . . ? C229 C230 C231 178.0(10) . . ? C229 C230 Ag4 65.3(5) . . ? C231 C230 Ag4 116.0(8) . . ? C232 C231 C236 118.8(13) . . ? C232 C231 C230 121.6(12) . . ? C236 C231 C230 119.7(14) . . ? C231 C232 C233 121.9(14) . . ? C231 C232 H232 119.1 . . ? C233 C232 H232 119.1 . . ? C234 C233 C232 120.3(16) . . ? C234 C233 H233 119.8 . . ? C232 C233 H233 119.8 . . ? C233 C234 C235 119.4(13) . . ? C233 C234 H234 120.3 . . ? C235 C234 H234 120.3 . . ? C234 C235 C236 121.3(13) . . ? C234 C235 H235 119.3 . . ? C236 C235 H235 119.3 . . ? C231 C236 C235 118.1(15) . . ? C231 C236 H236 120.9 . . ? C235 C236 H236 120.9 . . ? C238 C237 Au10 176.0(7) . . ? C238 C237 Ag3 90.5(6) . . ? Au10 C237 Ag3 85.5(3) . . ? C237 C238 C239 176.9(8) . . ? C237 C238 Ag3 62.3(5) . . ? C239 C238 Ag3 120.7(5) . . ? C244 C239 C240 118.2(9) . . ? C244 C239 C238 121.9(8) . . ? C240 C239 C238 119.9(7) . . ? C241 C240 C239 121.1(9) . . ? C241 C240 H240 119.4 . . ? C239 C240 H240 119.4 . . ? C242 C241 C240 119.2(10) . . ? C242 C241 H241 120.4 . . ? C240 C241 H241 120.4 . . ? C241 C242 C243 121.0(10) . . ? C241 C242 H242 119.5 . . ? C243 C242 H242 119.5 . . ? C242 C243 C244 120.2(9) . . ? C242 C243 H243 119.9 . . ? C244 C243 H243 119.9 . . ? C239 C244 C243 120.2(9) . . ? C239 C244 H244 119.9 . . ? C243 C244 H244 119.9 . . ? C246 C245 Au11 171.4(8) . . ? C246 C245 Ag4 106.6(7) . . ? Au11 C245 Ag4 81.8(3) . . ? C245 C246 C247 175.5(10) . . ? C248 C247 C252 120.0 . . ? C248 C247 C246 120.0(8) . . ? C252 C247 C246 120.0(8) . . ? C249 C248 C247 120.0 . . ? C249 C248 H248 120.0 . . ? C247 C248 H248 120.0 . . ? C250 C249 C248 120.0 . . ? C250 C249 H249 120.0 . . ? C248 C249 H249 120.0 . . ? C249 C250 C251 120.0 . . ? C249 C250 H250 120.0 . . ? C251 C250 H250 120.0 . . ? C250 C251 C252 120.0 . . ? C250 C251 H251 120.0 . . ? C252 C251 H251 120.0 . . ? C251 C252 C247 120.0 . . ? C251 C252 H252 120.0 . . ? C247 C252 H252 120.0 . . ? C254 C253 Au11 178.2(7) . . ? C254 C253 Ag3 98.8(6) . . ? Au11 C253 Ag3 82.4(3) . . ? C253 C254 C255 178.0(9) . . ? C256 C255 C260 118.5(9) . . ? C256 C255 C254 120.8(8) . . ? C260 C255 C254 120.7(10) . . ? C257 C256 C255 120.4(11) . . ? C257 C256 H256 119.8 . . ? C255 C256 H256 119.8 . . ? C256 C257 C258 120.3(13) . . ? C256 C257 H257 119.9 . . ? C258 C257 H257 119.9 . . ? C257 C258 C259 121.1(11) . . ? C257 C258 H258 119.4 . . ? C259 C258 H258 119.4 . . ? C260 C259 C258 117.3(10) . . ? C260 C259 H259 121.3 . . ? C258 C259 H259 121.3 . . ? C259 C260 C255 122.3(11) . . ? C259 C260 H260 118.9 . . ? C255 C260 H260 118.9 . . ? C262 C261 Au13 175.5(9) . . ? C262 C261 Ag4 98.9(8) . . ? Au13 C261 Ag4 84.0(4) . . ? C261 C262 C263 175.7(12) . . ? C264 C263 C268 122.7(13) . . ? C264 C263 C262 119.2(13) . . ? C268 C263 C262 118.1(11) . . ? C263 C264 C265 116.9(16) . . ? C263 C264 H264 121.6 . . ? C265 C264 H264 121.6 . . ? C266 C265 C264 118.5(18) . . ? C266 C265 H265 120.7 . . ? C264 C265 H265 120.7 . . ? C267 C266 C265 127(2) . . ? C267 C266 H266 116.7 . . ? C265 C266 H266 116.7 . . ? C266 C267 C268 115.0(18) . . ? C266 C267 H267 122.5 . . ? C268 C267 H267 122.5 . . ? C263 C268 C267 120.2(14) . . ? C263 C268 H268 119.9 . . ? C267 C268 H268 119.9 . . ? C270 C269 Au13 178.5(9) . . ? C270 C269 Ag3 94.1(7) . . ? Au13 C269 Ag3 84.7(4) . . ? C269 C270 C271 175.5(10) . . ? C272 C271 C276 118.8(11) . . ? C272 C271 C270 121.9(9) . . ? C276 C271 C270 119.3(9) . . ? C273 C272 C271 122.0(11) . . ? C273 C272 H272 119.0 . . ? C271 C272 H272 119.0 . . ? C272 C273 C274 119.7(12) . . ? C272 C273 H273 120.1 . . ? C274 C273 H273 120.1 . . ? C275 C274 C273 118.7(12) . . ? C275 C274 H274 120.7 . . ? C273 C274 H274 120.7 . . ? C276 C275 C274 121.5(12) . . ? C276 C275 H275 119.2 . . ? C274 C275 H275 119.2 . . ? C275 C276 C271 119.3(11) . . ? C275 C276 H276 120.4 . . ? C271 C276 H276 120.4 . . ? N1 C277 C278 179.6(14) . . ? C277 C278 H27A 109.5 . . ? C277 C278 H27B 109.5 . . ? H27A C278 H27B 109.5 . . ? C277 C278 H27C 109.5 . . ? H27A C278 H27C 109.5 . . ? H27B C278 H27C 109.5 . . ? N2 C279 C280 177(4) . . ? C279 C280 H28A 109.5 . . ? C279 C280 H28B 109.5 . . ? H28A C280 H28B 109.5 . . ? C279 C280 H28C 109.5 . . ? H28A C280 H28C 109.5 . . ? H28B C280 H28C 109.5 . . ? N3 C281 C282 176.7(15) . . ? C281 C282 H28D 109.5 . . ? C281 C282 H28E 109.5 . . ? H28D C282 H28E 109.5 . . ? C281 C282 H28F 109.5 . . ? H28D C282 H28F 109.5 . . ? H28E C282 H28F 109.5 . . ? N4 C283 C284 167(3) . . ? N4B C28B C28C 170(2) . . ? O1 C285 C286 119(2) . . ? O1 C285 H28M 107.5 . . ? C286 C285 H28M 107.5 . . ? O1 C285 H28N 107.5 . . ? C286 C285 H28N 107.5 . . ? H28M C285 H28N 107.0 . . ? C285 C286 H28O 109.5 . . ? C285 C286 H28P 109.5 . . ? H28O C286 H28P 109.5 . . ? C285 C286 H28Q 109.5 . . ? H28O C286 H28Q 109.5 . . ? H28P C286 H28Q 109.5 . . ? C288 C287 O1 110.7(18) . . ? C288 C287 H28R 109.5 . . ? O1 C287 H28R 109.5 . . ? C288 C287 H28S 109.5 . . ? O1 C287 H28S 109.5 . . ? H28R C287 H28S 108.1 . . ? C287 C288 H28T 109.5 . . ? C287 C288 H28U 109.5 . . ? H28T C288 H28U 109.5 . . ? C287 C288 H28V 109.5 . . ? H28T C288 H28V 109.5 . . ? H28U C288 H28V 109.5 . . ? N5 C289 C290 174(4) . . ? C289 C290 H29A 109.5 . . ? C289 C290 H29B 109.5 . . ? H29A C290 H29B 109.5 . . ? C289 C290 H29C 109.5 . . ? H29A C290 H29C 109.5 . . ? H29B C290 H29C 109.5 . . ? C291 O2 C293 116(2) . . ? O2 C291 C292 110.2(16) . . ? O2 C291 H29D 109.6 . . ? C292 C291 H29D 109.6 . . ? O2 C291 H29E 109.6 . . ? C292 C291 H29E 109.6 . . ? H29D C291 H29E 108.1 . . ? C291 C292 H29F 109.5 . . ? C291 C292 H29G 109.5 . . ? H29F C292 H29G 109.5 . . ? C291 C292 H29H 109.5 . . ? H29F C292 H29H 109.5 . . ? H29G C292 H29H 109.5 . . ? O2 C293 C294 108.7(16) . . ? O2 C293 H29I 109.9 . . ? C294 C293 H29I 109.9 . . ? O2 C293 H29J 109.9 . . ? C294 C293 H29J 109.9 . . ? H29I C293 H29J 108.3 . . ? C293 C294 H29K 109.5 . . ? C293 C294 H29L 109.5 . . ? H29K C294 H29L 109.5 . . ? C293 C294 H29M 109.5 . . ? H29K C294 H29M 109.5 . . ? H29L C294 H29M 109.5 . . ? N6 C295 C296 156(2) . . ? C295 C296 H29N 109.5 . . ? C295 C296 H29O 109.5 . . ? H29N C296 H29O 109.5 . . ? C295 C296 H29P 109.5 . . ? H29N C296 H29P 109.5 . . ? H29O C296 H29P 109.5 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.463 _refine_diff_density_min -2.242 _refine_diff_density_rms 0.183 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.258 0.085 0.391 10 1 ' ' 2 0.193 0.183 0.163 168 26 ' ' 3 0.508 0.212 0.320 132 37 ' ' 4 0.161 0.232 0.710 24 6 ' ' 5 0.006 0.322 0.431 10 2 ' ' 6 0.994 0.677 0.569 10 2 ' ' 7 0.492 0.788 0.680 132 38 ' ' 8 0.839 0.768 0.290 24 6 ' ' 9 0.807 0.817 0.837 167 26 ' ' 10 0.742 0.915 0.609 10 1 ' ' _platon_squeeze_details ; The contribution of the missing solvent to the calculated structure factors was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990), implemented as the SQUEEZE option in PLATON (Spek, 2003). ; # start Validation Reply Form _vrf_PUBL0220_GLOBAL ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) RESPONSE: Aromatic rings of some acetylide ligands were slightly disordered but no disorder model was used in the final refinement. The non-disordered model gave the best results. ; _vrf_PUBL0222_GLOBAL ; PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) RESPONSE: This is due to the same reason than Alert 220. ; _vrf_PUBL0366_GLOBAL ; PROBLEM: Short? C(sp?)-C(sp?) Bond C261---C262 RESPONSE: This is a Csp-Csp triple bond. Since it was not severely shortened, no geometric constraints was used. ; _vrf_PUBL0431_GLOBAL ; PROBLEM: Short Inter HL..A Contact F34...F21 RESPONSE: The apparent problem arise from disordered PF~6~ groups. ; # end Validation Reply Form