data_7029SADABS _publ_requested_journal 'Journal of the American Chemical Society' _publ_section_title ; One-Point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites with TADDOL-Related but Acyclic Backbones ; loop_ _publ_author_name _publ_author_address 'Henrick Teller' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Matthieu Corbet' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Luca Mantilli' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'G. Gopakumar' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Richard Goddard' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Walter Thiel' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Alois F\"urstner' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_creation_date 2012-04-15 _audit_block_code TLL-TB-070-01 _chemical_compound_source hexane _chemical_formula_moiety 'C62 H78 Au Cl N O4 P' _chemical_formula_sum 'C62 H78 Au Cl N O4 P' _chemical_formula_weight 1164.64 _chemical_melting_point ? _chemical_name_systematic ; ? ; 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 'x+1/2, -y+1/2, -z' 4 '-x, y+1/2, -z+1/2' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -1.00 1.00 0.00 0.0050 1.00 -1.00 0.00 0.0050 -1.00 0.00 1.00 0.0100 1.00 0.00 -1.00 0.0100 1.00 1.00 0.00 0.0100 -1.00 -1.00 0.00 0.0100 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.3398(15) _cell_length_b 20.632(3) _cell_length_c 24.048(3) _cell_measurement_reflns_used 9923 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.5788 _cell_measurement_theta_min 2.2174 _cell_volume 5626.2(13) _exptl_absorpt_coefficient_mu 2.737 _exptl_absorpt_correction_T_max 0.97611 _exptl_absorpt_correction_T_min 0.93832 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'SADABS (Bruker AXS, 2008)' _exptl_crystal_F_000 2400 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_size_max 0.002 _exptl_crystal_size_mid 0.002 _exptl_crystal_size_min 0.001 _exptl_special_details ; Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75 ; _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 66.67 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker-AXS Kappa Mach3 APEX-II' _diffrn_measurement_method 'CCD \f- and \w-scans' _diffrn_radiation_monochromator 'Incoatec Helios mirrors' _diffrn_radiation_source '0.2 x 2mm^2^ focus rotating anode' _diffrn_radiation_type Mo-K\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1487 _diffrn_reflns_av_sigmaI/netI 0.0810 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 158764 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 30.82 _diffrn_reflns_theta_min 1.30 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 11988 _reflns_number_total 17484 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement 'SAINT software (Bruker AXS, 2004)' _computing_data_collection 'APEX2 (Bruker AXS, 2008)' _computing_data_reduction 'SAINT software (Bruker AXS, 2004)' _computing_molecular_graphics 'DIAMOND (Crystal Impact GbR, 2005)' _computing_publication_material ; OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341 ; _computing_structure_refinement 'SHELXL-97 (G. M. Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (G. M. Sheldrick, 2008)' _refine_diff_density_max 1.226 _refine_diff_density_min -1.356 _refine_diff_density_rms 0.130 _refine_ls_R_factor_all 0.0895 _refine_ls_R_factor_gt 0.0446 _refine_ls_abs_structure_Flack -0.004(5) _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _chemical_absolute_configuration rmad _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 647 _refine_ls_number_reflns 17484 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_wR_factor_gt 0.0832 _refine_ls_wR_factor_ref 0.1004 _refine_ls_weighting_details ; calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _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. The minimum and maximum estimated transmissions from the multi-scan scaling are 0.8611 and 1.0000 (SADABS). One of the tert-butyl groups and the methyl group of one of the methozy groups are disordered over two positions (0.5:0.5). Disordered atoms were refined with isotropic atomic displacement parameters. INTENSITY STATISTICS FOR DATASET Resolution #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge Rsigma Inf - 2.84 263 265 99.2 11.81 163.5 47.86 0.0393 0.0168 2.84 - 1.88 636 636 100.0 12.16 102.1 40.20 0.0505 0.0198 1.88 - 1.50 859 859 100.0 12.03 68.7 31.57 0.0659 0.0239 1.50 - 1.31 891 891 100.0 11.67 46.6 24.70 0.0868 0.0313 1.31 - 1.19 878 878 100.0 11.14 38.6 20.46 0.1059 0.0388 1.19 - 1.10 929 929 100.0 10.50 33.9 17.40 0.1210 0.0471 1.10 - 1.04 809 809 100.0 9.99 30.1 14.98 0.1319 0.0558 1.04 - 0.98 1027 1027 100.0 9.45 22.7 11.43 0.1665 0.0745 0.98 - 0.94 831 831 100.0 9.04 19.1 9.59 0.1916 0.0922 0.94 - 0.90 992 992 100.0 8.66 16.9 8.22 0.2099 0.1076 0.90 - 0.87 861 861 100.0 8.39 14.5 7.06 0.2388 0.1299 0.87 - 0.85 660 660 100.0 8.13 11.9 5.77 0.2806 0.1608 0.85 - 0.82 1101 1101 100.0 7.83 11.8 5.48 0.2898 0.1722 0.82 - 0.80 784 794 98.7 7.51 9.9 4.43 0.3349 0.2117 0.80 - 0.78 832 908 91.6 6.96 10.4 4.66 0.3457 0.2055 0.78 - 0.76 847 1015 83.4 6.33 8.8 3.92 0.3854 0.2465 0.76 - 0.74 854 1139 75.0 5.74 7.6 3.38 0.4328 0.2867 0.74 - 0.72 841 1251 67.2 5.19 7.9 3.47 0.4153 0.2822 0.72 - 0.69 1093 2138 51.1 3.94 7.1 3.05 0.4557 0.3241 0.69 - 0.66 806 2546 31.7 2.54 6.4 2.81 0.5050 0.3567 0.66 - 0.60 728 6537 11.1 0.93 6.4 2.63 0.5248 0.3761 ------------------------------------------------------------------------------ 0.70 - 0.60 1864 9855 18.9 1.53 6.6 2.81 0.4985 0.3549 Inf - 0.60 17522 27067 64.7 5.87 25.2 11.49 0.1353 0.0771 ------------------------------------------------------------------------------- Data were measured with an average redundancy of ca. 6. Rint is for all measured data to a resolution of 0.6. Highest peak 1.23 at 0.9260 0.5443 0.1064 [ 0.84 A from AU1 ] Deepest hole -1.36 at 0.9862 0.5459 0.1053 [ 0.22 A from AU1 ] ; _iucr_refine_instructions_details ; TITL 7029sadabs in P212121 #19 CELL 0.71073 11.3398 20.632 24.0476 90 90 90 ZERR 4 0.0015 0.0026 0.0031 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H N O P Cl Au UNIT 248 312 4 16 4 4 4 L.S. 10 PLAN 40 SIZE 0.011 0.027 0.029 TEMP -173 BOND FMAP 2 ACTA 55 WGHT 0.0411 FVAR 0.08034 Au1 7 -0.00096 0.54438 0.11195 11.00000 0.03691 0.01873 0.02233 = -0.00466 0.00409 -0.00410 Cl1 6 -0.05544 0.45734 0.05912 11.00000 0.08103 0.03736 0.04673 = -0.02346 0.00768 -0.02122 P1 5 0.05086 0.62887 0.16263 11.00000 0.02201 0.01367 0.01797 = 0.00020 0.00264 0.00003 O1 4 -0.01324 0.63797 0.22165 11.00000 0.02272 0.02092 0.01711 = 0.00004 0.00383 0.00121 O2 4 0.02633 0.69898 0.13436 11.00000 0.01883 0.01755 0.02143 = -0.00001 0.00108 -0.00107 O3 4 -0.30203 0.71822 0.21304 11.00000 0.02665 0.01653 0.02963 = -0.00239 0.00973 0.00306 O4 4 -0.28023 0.73058 0.10433 11.00000 0.01936 0.02832 0.03225 = 0.00772 0.00105 0.00211 N1 3 0.18942 0.63582 0.18192 11.00000 0.01820 0.01613 0.02308 = -0.00050 0.00059 0.00202 C1 1 -0.14182 0.64549 0.22947 11.00000 0.02514 0.01671 0.02082 = -0.00172 0.00764 -0.00070 C2 1 -0.18596 0.70381 0.19393 11.00000 0.01940 0.01606 0.02495 = -0.00017 0.00710 0.00336 AFIX 13 H2 2 -0.13534 0.74122 0.20172 11.00000 -1.20000 AFIX 0 C3 1 -0.18925 0.69305 0.12954 11.00000 0.02058 0.01841 0.02122 = 0.00276 0.00441 0.00060 AFIX 13 H3 2 -0.20342 0.64705 0.12188 11.00000 -1.20000 AFIX 0 C4 1 -0.07155 0.71480 0.09959 11.00000 0.02642 0.01571 0.01906 = 0.00254 0.00480 0.00326 PART 1 C5A 1 -0.31325 0.77919 0.23998 10.60000 0.03557 AFIX 137 H5Aa 2 -0.27585 0.77732 0.27575 10.60000 -1.50000 H5Ac 2 -0.39527 0.78938 0.24459 10.60000 -1.50000 H5Ab 2 -0.27621 0.81208 0.21779 10.60000 -1.50000 AFIX 0 PART 0 PART 2 C5B 1 -0.33322 0.78668 0.21008 10.40000 0.03747 AFIX 137 H5Bc 2 -0.29472 0.80972 0.23963 10.40000 -1.50000 H5Bb 2 -0.41709 0.79136 0.21371 10.40000 -1.50000 H5Ba 2 -0.30838 0.80404 0.17494 10.40000 -1.50000 AFIX 0 PART 0 C6 1 -0.39071 0.69860 0.09985 11.00000 0.02199 0.05166 0.04721 = 0.01459 -0.00055 -0.00059 AFIX 137 H6c 2 -0.44326 0.72429 0.07764 11.00000 -1.50000 H6b 2 -0.42380 0.69283 0.13626 11.00000 -1.50000 H6a 2 -0.37974 0.65705 0.08263 11.00000 -1.50000 AFIX 0 C7 1 0.22764 0.69731 0.20919 11.00000 0.02386 0.01644 0.03139 = -0.00134 -0.00422 -0.00283 AFIX 13 H7 2 0.15520 0.72026 0.21948 11.00000 -1.20000 AFIX 0 C8 1 0.29269 0.68379 0.26337 11.00000 0.02607 0.01515 0.03426 = -0.00357 -0.00390 0.00349 C9 1 0.22758 0.66548 0.30960 11.00000 0.03759 0.01745 0.03352 = 0.00187 -0.00555 -0.00609 AFIX 43 H9 2 0.14638 0.66008 0.30677 11.00000 -1.20000 AFIX 0 C10 1 0.28461 0.65512 0.36076 11.00000 0.06509 0.01844 0.02861 = -0.00093 -0.00355 -0.00489 AFIX 43 H10 2 0.24100 0.64299 0.39181 11.00000 -1.20000 AFIX 0 C11 1 0.40334 0.66281 0.36492 11.00000 0.06586 0.02705 0.04824 = -0.00484 -0.02842 0.00592 AFIX 43 H11 2 0.44066 0.65530 0.39875 11.00000 -1.20000 AFIX 0 C12 1 0.46940 0.68178 0.31908 11.00000 0.03153 0.04068 0.04898 = -0.00390 -0.01644 0.01431 AFIX 43 H12 2 0.55034 0.68800 0.32234 11.00000 -1.20000 AFIX 0 C13 1 0.41396 0.69132 0.26867 11.00000 0.04008 0.02840 0.04398 = -0.00223 -0.00249 0.00303 AFIX 43 H13 2 0.45843 0.70297 0.23776 11.00000 -1.20000 AFIX 0 C14 1 0.29439 0.74235 0.16943 11.00000 0.02881 0.02900 0.04008 = 0.00837 -0.00023 -0.00583 AFIX 137 H14a 2 0.36566 0.72155 0.15736 11.00000 -1.50000 H14c 2 0.31353 0.78198 0.18829 11.00000 -1.50000 H14b 2 0.24577 0.75171 0.13775 11.00000 -1.50000 AFIX 0 C15 1 0.28148 0.58645 0.16805 11.00000 0.02634 0.02674 0.02815 = 0.00037 0.00532 0.00161 AFIX 13 H15 2 0.35128 0.59698 0.19032 11.00000 -1.20000 AFIX 0 C16 1 0.24101 0.51910 0.18595 11.00000 0.03325 0.01877 0.02712 = -0.00510 -0.00384 0.01143 C17 1 0.20917 0.50855 0.24141 11.00000 0.03776 0.02729 0.02507 = -0.00229 -0.00280 0.00066 AFIX 43 H17 2 0.21920 0.54183 0.26706 11.00000 -1.20000 AFIX 0 C18 1 0.16378 0.45079 0.25893 11.00000 0.04967 0.02367 0.03455 = 0.00622 -0.00259 0.00348 AFIX 43 H18 2 0.14330 0.44496 0.29604 11.00000 -1.20000 AFIX 0 C19 1 0.14863 0.40153 0.22153 11.00000 0.07207 0.01599 0.06505 = 0.00921 -0.01828 0.00082 AFIX 43 H19 2 0.11460 0.36268 0.23281 11.00000 -1.20000 AFIX 0 C20 1 0.18398 0.40958 0.16692 11.00000 0.13041 0.02022 0.05070 = -0.00645 -0.02976 0.00040 AFIX 43 H20 2 0.17616 0.37554 0.14183 11.00000 -1.20000 AFIX 0 C21 1 0.23119 0.46835 0.14936 11.00000 0.07924 0.02666 0.03319 = -0.00728 -0.00482 0.01057 AFIX 43 H21 2 0.25613 0.47325 0.11276 11.00000 -1.20000 AFIX 0 C22 1 0.31793 0.59157 0.10703 11.00000 0.03289 0.03899 0.02984 = -0.00256 0.00937 0.01037 AFIX 137 H22b 2 0.37956 0.56092 0.09946 11.00000 -1.50000 H22c 2 0.34592 0.63461 0.09955 11.00000 -1.50000 H22a 2 0.25122 0.58241 0.08374 11.00000 -1.50000 AFIX 0 C23 1 -0.15095 0.66509 0.29136 11.00000 0.02505 0.02099 0.01921 = -0.00390 0.00334 0.00376 C24 1 -0.22752 0.63458 0.32732 11.00000 0.02511 0.02814 0.01969 = 0.00186 0.00312 0.00160 AFIX 43 H24 2 -0.27298 0.60003 0.31478 11.00000 -1.20000 AFIX 0 C25 1 -0.23748 0.65523 0.38271 11.00000 0.02439 0.03170 0.02331 = 0.00274 0.00197 0.00391 AFIX 43 H25 2 -0.28918 0.63350 0.40624 11.00000 -1.20000 AFIX 0 C26 1 -0.17398 0.70610 0.40333 11.00000 0.03074 0.02848 0.01658 = -0.00148 -0.00109 0.01009 C27 1 -0.09414 0.73581 0.36707 11.00000 0.04655 0.01642 0.02636 = -0.00655 0.00469 -0.00173 AFIX 43 H27 2 -0.04675 0.76936 0.38004 11.00000 -1.20000 AFIX 0 C28 1 -0.08439 0.71624 0.31234 11.00000 0.03768 0.02041 0.02807 = 0.00055 0.00854 -0.00576 AFIX 43 H28 2 -0.03211 0.73774 0.28894 11.00000 -1.20000 AFIX 0 C29 1 -0.18283 0.72922 0.46345 11.00000 0.04698 0.02878 0.02260 = 0.00118 0.00186 0.00462 C30 1 -0.27392 0.68920 0.49673 11.00000 0.06021 0.05490 0.01896 = -0.00062 0.00876 0.00828 AFIX 137 H30b 2 -0.34789 0.68910 0.47731 11.00000 -1.50000 H30c 2 -0.28435 0.70816 0.53286 11.00000 -1.50000 H30a 2 -0.24609 0.64551 0.50069 11.00000 -1.50000 AFIX 0 C31 1 -0.06399 0.72101 0.49212 11.00000 0.05633 0.06191 0.03293 = 0.00016 -0.00787 -0.00701 AFIX 137 H31a 2 -0.04187 0.67610 0.49167 11.00000 -1.50000 H31c 2 -0.06970 0.73571 0.52990 11.00000 -1.50000 H31b 2 -0.00547 0.74604 0.47286 11.00000 -1.50000 AFIX 0 C32 1 -0.22078 0.80036 0.46515 11.00000 0.11648 0.04086 0.02961 = -0.00584 0.02376 0.02031 AFIX 137 H32b 2 -0.16003 0.82683 0.44912 11.00000 -1.50000 H32c 2 -0.23369 0.81322 0.50303 11.00000 -1.50000 H32a 2 -0.29242 0.80566 0.44438 11.00000 -1.50000 AFIX 0 C33 1 -0.20159 0.58141 0.21789 11.00000 0.02826 0.01231 0.01629 = -0.00032 0.00601 -0.00258 C34 1 -0.13846 0.52346 0.22477 11.00000 0.02817 0.02239 0.02165 = 0.00246 0.00481 -0.00123 AFIX 43 H34 2 -0.06248 0.52475 0.23929 11.00000 -1.20000 AFIX 0 C35 1 -0.18820 0.46367 0.21007 11.00000 0.03074 0.01770 0.02901 = 0.00587 0.00385 0.00461 AFIX 43 H35 2 -0.14405 0.42602 0.21440 11.00000 -1.20000 AFIX 0 C36 1 -0.30296 0.45951 0.18904 11.00000 0.04110 0.01649 0.02056 = -0.00015 0.00676 -0.00139 C37 1 -0.36877 0.51655 0.18735 11.00000 0.02841 0.02542 0.03163 = 0.00408 -0.00148 -0.00894 AFIX 43 H37 2 -0.44743 0.51486 0.17652 11.00000 -1.20000 AFIX 0 C38 1 -0.31885 0.57628 0.20162 11.00000 0.02949 0.02106 0.02877 = 0.00015 0.00638 -0.00050 AFIX 43 H38 2 -0.36521 0.61343 0.20020 11.00000 -1.20000 AFIX 0 C39 1 -0.35527 0.39626 0.16603 11.00000 0.04575 0.02071 0.03409 = -0.00406 0.00503 -0.00519 C40 1 -0.46150 0.37679 0.20034 11.00000 0.05981 0.02840 0.06427 = -0.01371 0.01464 -0.01978 AFIX 137 H40a 2 -0.49898 0.33994 0.18356 11.00000 -1.50000 H40c 2 -0.51625 0.41224 0.20188 11.00000 -1.50000 H40b 2 -0.43662 0.36586 0.23733 11.00000 -1.50000 AFIX 0 C41 1 -0.39754 0.40902 0.10624 11.00000 0.06630 0.03660 0.04620 = -0.00760 -0.01199 -0.01094 AFIX 137 H41b 2 -0.33261 0.42421 0.08418 11.00000 -1.50000 H41c 2 -0.45862 0.44123 0.10667 11.00000 -1.50000 H41a 2 -0.42776 0.36959 0.09056 11.00000 -1.50000 AFIX 0 C42 1 -0.26400 0.34192 0.16336 11.00000 0.06536 0.01872 0.06418 = -0.01029 0.00445 -0.00850 AFIX 137 H42a 2 -0.30051 0.30320 0.14946 11.00000 -1.50000 H42c 2 -0.23323 0.33397 0.19992 11.00000 -1.50000 H42b 2 -0.20087 0.35445 0.13903 11.00000 -1.50000 AFIX 0 C43 1 -0.06304 0.78899 0.09193 11.00000 0.02027 0.01405 0.02424 = 0.00390 0.00515 -0.00104 C44 1 0.00018 0.82706 0.12955 11.00000 0.02854 0.02265 0.02235 = 0.00380 0.00146 0.00076 AFIX 43 H44 2 0.03390 0.80806 0.16081 11.00000 -1.20000 AFIX 0 C45 1 0.01305 0.89377 0.12043 11.00000 0.02927 0.01651 0.03096 = -0.00282 -0.00593 0.00009 AFIX 43 H45 2 0.05757 0.91796 0.14541 11.00000 -1.20000 AFIX 0 C46 1 -0.03856 0.92515 0.07519 11.00000 0.02991 0.01868 0.03123 = 0.00032 0.00046 -0.00228 C47 1 -0.10075 0.88611 0.03892 11.00000 0.03405 0.02253 0.02539 = 0.00788 -0.00342 -0.00055 AFIX 43 H47 2 -0.13590 0.90502 0.00797 11.00000 -1.20000 AFIX 0 C48 1 -0.11296 0.81964 0.04679 11.00000 0.03230 0.02239 0.02342 = 0.00006 0.00048 -0.00640 AFIX 43 H48 2 -0.15562 0.79544 0.02110 11.00000 -1.20000 AFIX 0 C49 1 -0.01779 0.99761 0.06454 11.00000 0.04237 0.01835 0.03172 = 0.00374 0.00021 -0.00356 C50 1 0.10841 1.00697 0.04510 11.00000 0.06222 0.02187 0.08456 = 0.02182 0.01335 0.00237 AFIX 137 H50b 2 0.16158 0.99130 0.07311 11.00000 -1.50000 H50c 2 0.12280 1.05221 0.03869 11.00000 -1.50000 H50a 2 0.12068 0.98331 0.01121 11.00000 -1.50000 AFIX 0 C51 1 -0.03871 1.03769 0.11696 11.00000 0.06797 0.02216 0.04667 = 0.00381 -0.00716 0.00129 AFIX 137 H51b 2 -0.11712 1.02996 0.13047 11.00000 -1.50000 H51c 2 -0.02958 1.08287 0.10845 11.00000 -1.50000 H51a 2 0.01743 1.02545 0.14494 11.00000 -1.50000 AFIX 0 C52 1 -0.09843 1.02543 0.02043 11.00000 0.07073 0.02321 0.05051 = 0.01263 -0.01866 -0.00518 AFIX 137 H52a 2 -0.08448 1.00377 -0.01429 11.00000 -1.50000 H52c 2 -0.08289 1.07091 0.01624 11.00000 -1.50000 H52b 2 -0.17908 1.01925 0.03136 11.00000 -1.50000 AFIX 0 C53 1 -0.05700 0.67949 0.04408 11.00000 0.02625 0.02151 0.01525 = 0.00135 0.00153 -0.00134 C54 1 -0.15045 0.65238 0.01474 11.00000 0.02585 0.04282 0.03552 = -0.01319 0.00359 -0.00275 AFIX 43 H54 2 -0.22686 0.65812 0.02789 11.00000 -1.20000 AFIX 0 C55 1 -0.13275 0.61678 -0.03393 11.00000 0.03373 0.04995 0.04170 = -0.01631 -0.00351 -0.00699 AFIX 43 H55 2 -0.19721 0.59884 -0.05222 11.00000 -1.20000 AFIX 0 C56 1 -0.01983 0.60776 -0.05547 11.00000 0.03832 0.03410 0.02371 = -0.00349 0.00311 -0.00143 C57 1 0.07271 0.63814 -0.02821 11.00000 0.02842 0.04669 0.02206 = -0.00201 0.00867 0.00641 AFIX 43 H57 2 0.14867 0.63427 -0.04240 11.00000 -1.20000 AFIX 0 C58 1 0.05430 0.67468 0.02044 11.00000 0.02720 0.03193 0.01737 = 0.00187 -0.00152 -0.00203 AFIX 43 H58 2 0.11760 0.69589 0.03698 11.00000 -1.20000 AFIX 0 C59 1 0.00350 0.56450 -0.10608 11.00000 0.06242 0.05391 0.03262 = -0.01166 -0.00267 0.02165 PART 1 C60A 1 0.07208 0.61226 -0.15090 10.50000 0.03454 AFIX 137 H60b 2 0.14609 0.62589 -0.13545 10.50000 -1.50000 H60c 2 0.02407 0.64958 -0.15839 10.50000 -1.50000 H60a 2 0.08586 0.58901 -0.18487 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C60B 1 -0.04130 0.48919 -0.08764 10.50000 0.04043 AFIX 137 H60e 2 -0.05164 0.46324 -0.12042 10.50000 -1.50000 H60f 2 -0.11475 0.49203 -0.06794 10.50000 -1.50000 H60d 2 0.01709 0.46961 -0.06412 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C61A 1 -0.09644 0.53966 -0.13186 10.50000 0.06807 AFIX 137 H61b 2 -0.07358 0.51540 -0.16418 10.50000 -1.50000 H61c 2 -0.14722 0.57466 -0.14275 10.50000 -1.50000 H61a 2 -0.13754 0.51175 -0.10647 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C61B 1 -0.09168 0.57805 -0.15044 10.50000 0.04905 AFIX 137 H61e 2 -0.07185 0.55569 -0.18418 10.50000 -1.50000 H61f 2 -0.09562 0.62379 -0.15753 10.50000 -1.50000 H61d 2 -0.16679 0.56311 -0.13722 10.50000 -1.50000 AFIX 0 PART 0 PART 1 C62A 1 0.10079 0.51656 -0.09207 10.50000 0.05621 AFIX 137 H62d 2 0.07249 0.48614 -0.06498 10.50000 -1.50000 H62f 2 0.16745 0.53947 -0.07726 10.50000 -1.50000 H62e 2 0.12390 0.49378 -0.12513 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C62B 1 0.12045 0.55695 -0.12645 10.50000 0.06464 AFIX 137 H62a 2 0.16853 0.53716 -0.09832 10.50000 -1.50000 H62c 2 0.15228 0.59866 -0.13584 10.50000 -1.50000 H62b 2 0.11948 0.52994 -0.15895 10.50000 -1.50000 AFIX 0 HKLF 4 END ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 -0.00096(3) 0.544378(8) 0.111952(6) 0.02599(5) Uani 1 1 d . . . Cl1 Cl -0.05544(16) 0.45734(8) 0.05912(7) 0.0550(4) Uani 1 1 d . . . P1 P 0.05086(11) 0.62887(6) 0.16263(5) 0.0179(2) Uani 1 1 d . . . O1 O -0.0132(4) 0.63797(14) 0.22165(11) 0.0202(7) Uani 1 1 d . A . O2 O 0.0263(2) 0.69898(15) 0.13436(12) 0.0193(8) Uani 1 1 d . . . O3 O -0.3020(3) 0.71822(16) 0.21304(14) 0.0243(7) Uani 1 1 d . . . O4 O -0.2802(3) 0.73058(17) 0.10433(14) 0.0266(8) Uani 1 1 d . A . N1 N 0.1894(3) 0.63582(19) 0.18192(15) 0.0191(8) Uani 1 1 d . . . C1 C -0.1418(4) 0.6455(2) 0.22947(19) 0.0209(10) Uani 1 1 d . . . C2 C -0.1860(4) 0.7038(2) 0.1939(2) 0.0201(11) Uani 1 1 d . A . H2 H -0.1353 0.7412 0.2017 0.024 Uiso 1 1 calc R . . C3 C -0.1893(4) 0.6930(2) 0.12954(19) 0.0201(10) Uani 1 1 d . . . H3 H -0.2034 0.6471 0.1219 0.024 Uiso 1 1 calc R A . C4 C -0.0715(4) 0.7148(2) 0.09958(18) 0.0204(10) Uani 1 1 d . A . C5A C -0.3133(9) 0.7792(5) 0.2400(4) 0.036(2) Uiso 0.60 1 d P A 1 H5AA H -0.2759 0.7773 0.2758 0.053 Uiso 0.60 1 calc PR A 1 H5AC H -0.3953 0.7894 0.2446 0.053 Uiso 0.60 1 calc PR A 1 H5AB H -0.2762 0.8121 0.2178 0.053 Uiso 0.60 1 calc PR A 1 C5B C -0.3332(14) 0.7867(7) 0.2101(7) 0.037(3) Uiso 0.40 1 d P A 2 H5BC H -0.2947 0.8097 0.2396 0.056 Uiso 0.40 1 calc PR A 2 H5BB H -0.4171 0.7914 0.2137 0.056 Uiso 0.40 1 calc PR A 2 H5BA H -0.3084 0.8040 0.1749 0.056 Uiso 0.40 1 calc PR A 2 C6 C -0.3907(5) 0.6986(3) 0.0999(2) 0.0403(15) Uani 1 1 d . . . H6C H -0.4433 0.7243 0.0776 0.060 Uiso 1 1 calc R A . H6B H -0.4238 0.6928 0.1363 0.060 Uiso 1 1 calc R . . H6A H -0.3797 0.6571 0.0826 0.060 Uiso 1 1 calc R . . C7 C 0.2276(5) 0.6973(2) 0.2092(2) 0.0239(11) Uani 1 1 d . . . H7 H 0.1552 0.7203 0.2195 0.029 Uiso 1 1 calc R . . C8 C 0.2927(5) 0.6838(2) 0.2634(2) 0.0252(11) Uani 1 1 d . . . C9 C 0.2276(5) 0.6655(2) 0.3096(2) 0.0295(12) Uani 1 1 d . . . H9 H 0.1464 0.6601 0.3068 0.035 Uiso 1 1 calc R . . C10 C 0.2846(6) 0.6551(3) 0.3608(2) 0.0374(15) Uani 1 1 d . . . H10 H 0.2410 0.6430 0.3918 0.045 Uiso 1 1 calc R . . C11 C 0.4033(6) 0.6628(3) 0.3649(3) 0.0471(17) Uani 1 1 d . . . H11 H 0.4407 0.6553 0.3987 0.056 Uiso 1 1 calc R . . C12 C 0.4694(5) 0.6818(3) 0.3191(2) 0.0404(16) Uani 1 1 d . . . H12 H 0.5503 0.6880 0.3223 0.048 Uiso 1 1 calc R . . C13 C 0.4140(5) 0.6913(3) 0.2687(3) 0.0375(14) Uani 1 1 d . . . H13 H 0.4584 0.7030 0.2378 0.045 Uiso 1 1 calc R . . C14 C 0.2944(5) 0.7423(3) 0.1694(2) 0.0326(12) Uani 1 1 d . . . H14A H 0.3657 0.7215 0.1574 0.049 Uiso 1 1 calc R . . H14C H 0.3135 0.7820 0.1883 0.049 Uiso 1 1 calc R . . H14B H 0.2458 0.7517 0.1378 0.049 Uiso 1 1 calc R . . C15 C 0.2815(5) 0.5864(2) 0.1681(2) 0.0271(11) Uani 1 1 d . . . H15 H 0.3513 0.5970 0.1903 0.032 Uiso 1 1 calc R . . C16 C 0.2410(5) 0.5191(2) 0.1859(2) 0.0264(11) Uani 1 1 d . . . C17 C 0.2092(5) 0.5085(3) 0.2414(2) 0.0300(12) Uani 1 1 d . . . H17 H 0.2192 0.5418 0.2671 0.036 Uiso 1 1 calc R . . C18 C 0.1638(5) 0.4508(3) 0.2589(2) 0.0360(13) Uani 1 1 d . . . H18 H 0.1433 0.4450 0.2960 0.043 Uiso 1 1 calc R . . C19 C 0.1486(7) 0.4015(3) 0.2215(3) 0.0510(18) Uani 1 1 d . . . H19 H 0.1146 0.3627 0.2328 0.061 Uiso 1 1 calc R . . C20 C 0.1840(8) 0.4096(3) 0.1669(3) 0.067(2) Uani 1 1 d . . . H20 H 0.1762 0.3755 0.1418 0.081 Uiso 1 1 calc R . . C21 C 0.2312(6) 0.4683(3) 0.1494(2) 0.0464(16) Uani 1 1 d . . . H21 H 0.2561 0.4733 0.1128 0.056 Uiso 1 1 calc R . . C22 C 0.3179(5) 0.5916(3) 0.1070(2) 0.0339(12) Uani 1 1 d . . . H22B H 0.3796 0.5609 0.0995 0.051 Uiso 1 1 calc R . . H22C H 0.3459 0.6346 0.0995 0.051 Uiso 1 1 calc R . . H22A H 0.2512 0.5824 0.0837 0.051 Uiso 1 1 calc R . . C23 C -0.1509(4) 0.6651(2) 0.29136(19) 0.0218(10) Uani 1 1 d . A . C24 C -0.2275(4) 0.6346(3) 0.32732(19) 0.0243(10) Uani 1 1 d . . . H24 H -0.2730 0.6000 0.3148 0.029 Uiso 1 1 calc R A . C25 C -0.2375(4) 0.6552(2) 0.3827(2) 0.0265(11) Uani 1 1 d . A . H25 H -0.2892 0.6335 0.4062 0.032 Uiso 1 1 calc R . . C26 C -0.1740(5) 0.7061(3) 0.40333(19) 0.0253(11) Uani 1 1 d . . . C27 C -0.0941(5) 0.7358(2) 0.3671(2) 0.0298(12) Uani 1 1 d . A . H27 H -0.0468 0.7694 0.3800 0.036 Uiso 1 1 calc R . . C28 C -0.0844(5) 0.7162(2) 0.3123(2) 0.0287(12) Uani 1 1 d . . . H28 H -0.0321 0.7377 0.2889 0.034 Uiso 1 1 calc R A . C29 C -0.1828(5) 0.7292(3) 0.4635(2) 0.0328(13) Uani 1 1 d . A . C30 C -0.2739(6) 0.6892(3) 0.4967(2) 0.0447(16) Uani 1 1 d . . . H30B H -0.3479 0.6891 0.4773 0.067 Uiso 1 1 calc R A . H30C H -0.2844 0.7082 0.5329 0.067 Uiso 1 1 calc R . . H30A H -0.2461 0.6455 0.5007 0.067 Uiso 1 1 calc R . . C31 C -0.0640(6) 0.7210(4) 0.4921(3) 0.0504(17) Uani 1 1 d . . . H31A H -0.0419 0.6761 0.4917 0.076 Uiso 1 1 calc R A . H31C H -0.0697 0.7357 0.5299 0.076 Uiso 1 1 calc R . . H31B H -0.0055 0.7460 0.4729 0.076 Uiso 1 1 calc R . . C32 C -0.2208(8) 0.8004(3) 0.4652(3) 0.062(2) Uani 1 1 d . . . H32B H -0.1600 0.8268 0.4491 0.093 Uiso 1 1 calc R A . H32C H -0.2337 0.8132 0.5030 0.093 Uiso 1 1 calc R . . H32A H -0.2924 0.8057 0.4444 0.093 Uiso 1 1 calc R . . C33 C -0.2016(4) 0.5814(2) 0.21789(18) 0.0190(10) Uani 1 1 d . A . C34 C -0.1385(5) 0.5235(2) 0.2248(2) 0.0241(11) Uani 1 1 d . . . H34 H -0.0625 0.5247 0.2393 0.029 Uiso 1 1 calc R A . C35 C -0.1882(4) 0.4637(2) 0.2101(2) 0.0258(11) Uani 1 1 d . A . H35 H -0.1440 0.4260 0.2144 0.031 Uiso 1 1 calc R . . C36 C -0.3030(5) 0.4595(2) 0.18904(18) 0.0261(10) Uani 1 1 d . . . C37 C -0.3688(5) 0.5166(3) 0.1874(2) 0.0285(12) Uani 1 1 d . A . H37 H -0.4474 0.5149 0.1765 0.034 Uiso 1 1 calc R . . C38 C -0.3189(5) 0.5763(3) 0.2016(2) 0.0264(11) Uani 1 1 d . . . H38 H -0.3652 0.6134 0.2002 0.032 Uiso 1 1 calc R A . C39 C -0.3553(5) 0.3963(3) 0.1660(2) 0.0335(13) Uani 1 1 d . A . C40 C -0.4615(6) 0.3768(3) 0.2003(3) 0.0508(18) Uani 1 1 d . . . H40A H -0.4990 0.3399 0.1836 0.076 Uiso 1 1 calc R A . H40C H -0.5162 0.4122 0.2019 0.076 Uiso 1 1 calc R . . H40B H -0.4366 0.3659 0.2373 0.076 Uiso 1 1 calc R . . C41 C -0.3975(6) 0.4090(3) 0.1062(3) 0.0497(17) Uani 1 1 d . . . H41B H -0.3326 0.4242 0.0842 0.075 Uiso 1 1 calc R A . H41C H -0.4586 0.4412 0.1067 0.075 Uiso 1 1 calc R . . H41A H -0.4278 0.3696 0.0906 0.075 Uiso 1 1 calc R . . C42 C -0.2640(6) 0.3419(3) 0.1634(3) 0.0494(17) Uani 1 1 d . . . H42A H -0.3005 0.3032 0.1495 0.074 Uiso 1 1 calc R A . H42C H -0.2332 0.3340 0.1999 0.074 Uiso 1 1 calc R . . H42B H -0.2009 0.3544 0.1390 0.074 Uiso 1 1 calc R . . C43 C -0.0630(4) 0.7890(2) 0.09193(19) 0.0195(10) Uani 1 1 d . . . C44 C 0.0002(7) 0.8271(2) 0.12955(16) 0.0245(8) Uani 1 1 d . A . H44 H 0.0339 0.8081 0.1608 0.029 Uiso 1 1 calc R . . C45 C 0.0131(6) 0.8938(2) 0.12043(19) 0.0256(11) Uani 1 1 d . . . H45 H 0.0576 0.9180 0.1454 0.031 Uiso 1 1 calc R A . C46 C -0.0386(4) 0.9252(2) 0.0752(2) 0.0266(12) Uani 1 1 d . A . C47 C -0.1007(5) 0.8861(2) 0.0389(2) 0.0273(12) Uani 1 1 d . . . H47 H -0.1359 0.9050 0.0080 0.033 Uiso 1 1 calc R A . C48 C -0.1130(5) 0.8196(2) 0.0468(2) 0.0260(11) Uani 1 1 d . A . H48 H -0.1556 0.7954 0.0211 0.031 Uiso 1 1 calc R . . C49 C -0.0178(6) 0.9976(2) 0.0645(2) 0.0308(14) Uani 1 1 d . . . C50 C 0.1084(7) 1.0070(3) 0.0451(3) 0.056(2) Uani 1 1 d . A . H50B H 0.1616 0.9913 0.0731 0.084 Uiso 1 1 calc R . . H50C H 0.1228 1.0522 0.0387 0.084 Uiso 1 1 calc R . . H50A H 0.1207 0.9833 0.0112 0.084 Uiso 1 1 calc R . . C51 C -0.0387(6) 1.0377(3) 0.1170(3) 0.0456(16) Uani 1 1 d . A . H51B H -0.1171 1.0300 0.1305 0.068 Uiso 1 1 calc R . . H51C H -0.0296 1.0829 0.1085 0.068 Uiso 1 1 calc R . . H51A H 0.0174 1.0254 0.1449 0.068 Uiso 1 1 calc R . . C52 C -0.0984(7) 1.0254(3) 0.0204(3) 0.0482(18) Uani 1 1 d . A . H52A H -0.0845 1.0038 -0.0143 0.072 Uiso 1 1 calc R . . H52C H -0.0829 1.0709 0.0162 0.072 Uiso 1 1 calc R . . H52B H -0.1791 1.0193 0.0314 0.072 Uiso 1 1 calc R . . C53 C -0.0570(5) 0.6795(2) 0.04409(19) 0.0210(11) Uani 1 1 d . . . C54 C -0.1505(5) 0.6524(3) 0.0147(2) 0.0347(13) Uani 1 1 d . A . H54 H -0.2269 0.6581 0.0279 0.042 Uiso 1 1 calc R . . C55 C -0.1328(6) 0.6168(3) -0.0339(3) 0.0418(15) Uani 1 1 d . . . H55 H -0.1972 0.5988 -0.0522 0.050 Uiso 1 1 calc R A . C56 C -0.0198(6) 0.6078(3) -0.0555(2) 0.0320(14) Uani 1 1 d . A . C57 C 0.0727(5) 0.6381(3) -0.0282(2) 0.0324(13) Uani 1 1 d . . . H57 H 0.1487 0.6343 -0.0424 0.039 Uiso 1 1 calc R A . C58 C 0.0543(5) 0.6747(3) 0.0204(2) 0.0255(12) Uani 1 1 d . A . H58 H 0.1176 0.6959 0.0370 0.031 Uiso 1 1 calc R . . C59 C 0.0035(8) 0.5645(3) -0.1061(2) 0.0496(14) Uani 1 1 d . . . C60A C 0.0721(10) 0.6123(6) -0.1509(5) 0.035(3) Uiso 0.50 1 d P A 1 H60B H 0.1461 0.6259 -0.1355 0.052 Uiso 0.50 1 calc PR A 1 H60C H 0.0241 0.6496 -0.1584 0.052 Uiso 0.50 1 calc PR A 1 H60A H 0.0859 0.5890 -0.1849 0.052 Uiso 0.50 1 calc PR A 1 C60B C -0.0413(10) 0.4892(6) -0.0876(5) 0.040(3) Uiso 0.50 1 d P A 2 H60E H -0.0516 0.4632 -0.1204 0.061 Uiso 0.50 1 calc PR A 2 H60F H -0.1147 0.4920 -0.0679 0.061 Uiso 0.50 1 calc PR A 2 H60D H 0.0171 0.4696 -0.0641 0.061 Uiso 0.50 1 calc PR A 2 C61A C -0.0964(15) 0.5397(9) -0.1319(7) 0.068(5) Uiso 0.50 1 d P A 1 H61B H -0.0736 0.5154 -0.1642 0.102 Uiso 0.50 1 calc PR A 1 H61C H -0.1472 0.5747 -0.1427 0.102 Uiso 0.50 1 calc PR A 1 H61A H -0.1375 0.5117 -0.1065 0.102 Uiso 0.50 1 calc PR A 1 C61B C -0.0917(12) 0.5781(8) -0.1504(6) 0.049(3) Uiso 0.50 1 d P A 2 H61E H -0.0719 0.5557 -0.1842 0.074 Uiso 0.50 1 calc PR A 2 H61F H -0.0956 0.6238 -0.1575 0.074 Uiso 0.50 1 calc PR A 2 H61D H -0.1668 0.5631 -0.1372 0.074 Uiso 0.50 1 calc PR A 2 C62A C 0.1008(13) 0.5166(7) -0.0921(6) 0.056(4) Uiso 0.50 1 d P A 1 H62D H 0.0725 0.4861 -0.0650 0.084 Uiso 0.50 1 calc PR A 1 H62F H 0.1674 0.5395 -0.0773 0.084 Uiso 0.50 1 calc PR A 1 H62E H 0.1239 0.4938 -0.1251 0.084 Uiso 0.50 1 calc PR A 1 C62B C 0.1205(14) 0.5570(8) -0.1265(7) 0.065(4) Uiso 0.50 1 d P A 2 H62A H 0.1685 0.5372 -0.0983 0.097 Uiso 0.50 1 calc PR A 2 H62C H 0.1523 0.5987 -0.1358 0.097 Uiso 0.50 1 calc PR A 2 H62B H 0.1195 0.5299 -0.1590 0.097 Uiso 0.50 1 calc PR A 2 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 0.03691(9) 0.01873(7) 0.02233(7) -0.00466(7) 0.00409(14) -0.00410(14) Cl1 0.0810(11) 0.0374(8) 0.0467(8) -0.0235(7) 0.0077(8) -0.0212(9) P1 0.0220(6) 0.0137(6) 0.0180(5) 0.0002(4) 0.0026(5) 0.0000(5) O1 0.023(2) 0.0209(14) 0.0171(12) 0.0000(10) 0.0038(15) 0.0012(17) O2 0.019(2) 0.0175(16) 0.0214(14) 0.0000(12) 0.0011(12) -0.0011(12) O3 0.0267(19) 0.0165(18) 0.0296(19) -0.0024(14) 0.0097(15) 0.0031(15) O4 0.0194(17) 0.0283(19) 0.0322(19) 0.0077(15) 0.0011(15) 0.0021(14) N1 0.018(2) 0.016(2) 0.0231(19) -0.0005(16) 0.0006(15) 0.0020(16) C1 0.025(3) 0.017(2) 0.021(2) -0.0017(18) 0.0076(19) -0.001(2) C2 0.019(3) 0.016(3) 0.025(3) -0.0002(19) 0.007(2) 0.003(2) C3 0.021(2) 0.018(2) 0.021(2) 0.0028(17) 0.0044(18) 0.0006(19) C4 0.026(3) 0.016(2) 0.019(2) 0.0025(17) 0.0048(18) 0.0033(19) C6 0.022(3) 0.052(4) 0.047(4) 0.015(3) -0.001(2) -0.001(3) C7 0.024(3) 0.016(3) 0.031(3) -0.001(2) -0.004(2) -0.003(2) C8 0.026(3) 0.015(2) 0.034(3) -0.004(2) -0.004(2) 0.003(2) C9 0.038(3) 0.017(3) 0.034(3) 0.002(2) -0.006(2) -0.006(2) C10 0.065(5) 0.018(3) 0.029(3) -0.001(2) -0.004(3) -0.005(3) C11 0.066(5) 0.027(3) 0.048(4) -0.005(3) -0.028(3) 0.006(3) C12 0.032(4) 0.041(3) 0.049(3) -0.004(3) -0.016(2) 0.014(2) C13 0.040(3) 0.028(3) 0.044(3) -0.002(2) -0.002(3) 0.003(3) C14 0.029(3) 0.029(3) 0.040(3) 0.008(2) 0.000(2) -0.006(2) C15 0.026(3) 0.027(3) 0.028(3) 0.000(2) 0.005(2) 0.002(2) C16 0.033(3) 0.019(3) 0.027(3) -0.005(2) -0.004(2) 0.011(2) C17 0.038(3) 0.027(3) 0.025(3) -0.002(2) -0.003(2) 0.001(2) C18 0.050(4) 0.024(3) 0.035(3) 0.006(2) -0.003(2) 0.003(3) C19 0.072(5) 0.016(3) 0.065(5) 0.009(3) -0.018(4) 0.001(3) C20 0.130(8) 0.020(3) 0.051(4) -0.006(3) -0.030(5) 0.000(4) C21 0.079(5) 0.027(3) 0.033(3) -0.007(2) -0.005(3) 0.011(3) C22 0.033(3) 0.039(3) 0.030(3) -0.003(3) 0.009(2) 0.010(2) C23 0.025(3) 0.021(3) 0.019(2) -0.0039(18) 0.003(2) 0.004(2) C24 0.025(3) 0.028(3) 0.020(2) 0.002(2) 0.003(2) 0.002(2) C25 0.024(3) 0.032(3) 0.023(3) 0.003(2) 0.002(2) 0.004(2) C26 0.031(3) 0.028(3) 0.017(2) -0.0015(18) -0.0011(19) 0.010(2) C27 0.047(3) 0.016(3) 0.026(2) -0.0066(19) 0.005(2) -0.002(2) C28 0.038(3) 0.020(3) 0.028(3) 0.001(2) 0.009(2) -0.006(2) C29 0.047(4) 0.029(3) 0.023(3) 0.001(2) 0.002(2) 0.005(3) C30 0.060(4) 0.055(4) 0.019(3) -0.001(3) 0.009(3) 0.008(3) C31 0.056(4) 0.062(5) 0.033(3) 0.000(3) -0.008(3) -0.007(4) C32 0.116(7) 0.041(4) 0.030(3) -0.006(3) 0.024(4) 0.020(4) C33 0.028(3) 0.012(2) 0.016(2) -0.0003(16) 0.0060(19) -0.0026(19) C34 0.028(3) 0.022(3) 0.022(2) 0.0025(19) 0.005(2) -0.001(2) C35 0.031(3) 0.018(3) 0.029(2) 0.006(2) 0.004(2) 0.005(2) C36 0.041(3) 0.016(2) 0.021(2) 0.000(2) 0.007(2) -0.001(2) C37 0.028(3) 0.025(3) 0.032(3) 0.004(2) -0.001(2) -0.009(2) C38 0.029(3) 0.021(3) 0.029(3) 0.000(2) 0.006(2) 0.000(2) C39 0.046(3) 0.021(3) 0.034(3) -0.004(2) 0.005(3) -0.005(2) C40 0.060(5) 0.028(3) 0.064(4) -0.014(3) 0.015(3) -0.020(3) C41 0.066(5) 0.037(4) 0.046(4) -0.008(3) -0.012(4) -0.011(3) C42 0.065(5) 0.019(3) 0.064(4) -0.010(3) 0.004(4) -0.008(3) C43 0.020(2) 0.014(2) 0.024(2) 0.0039(17) 0.0051(19) -0.0010(18) C44 0.029(2) 0.023(2) 0.0223(18) 0.0038(15) 0.001(3) 0.001(3) C45 0.029(3) 0.017(2) 0.031(2) -0.0028(16) -0.006(3) 0.000(2) C46 0.030(3) 0.019(3) 0.031(3) 0.000(2) 0.000(2) -0.002(2) C47 0.034(3) 0.023(3) 0.025(3) 0.008(2) -0.003(2) -0.001(2) C48 0.032(3) 0.022(3) 0.023(2) 0.000(2) 0.000(2) -0.006(2) C49 0.042(4) 0.018(2) 0.032(2) 0.0037(18) 0.000(3) -0.004(3) C50 0.062(5) 0.022(4) 0.085(6) 0.022(3) 0.013(4) 0.002(3) C51 0.068(4) 0.022(3) 0.047(3) 0.004(3) -0.007(3) 0.001(3) C52 0.071(5) 0.023(3) 0.051(4) 0.013(3) -0.019(4) -0.005(3) C53 0.026(3) 0.022(3) 0.015(2) 0.0013(19) 0.002(2) -0.001(2) C54 0.026(3) 0.043(4) 0.036(3) -0.013(3) 0.004(2) -0.003(3) C55 0.034(3) 0.050(4) 0.042(3) -0.016(3) -0.004(3) -0.007(3) C56 0.038(4) 0.034(3) 0.024(2) -0.0035(19) 0.003(2) -0.001(3) C57 0.028(3) 0.047(4) 0.022(3) -0.002(2) 0.009(2) 0.006(3) C58 0.027(3) 0.032(3) 0.017(2) 0.002(2) -0.002(2) -0.002(2) C59 0.062(4) 0.054(3) 0.033(3) -0.012(2) -0.003(5) 0.022(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 Cl1 2.2849(14) . y Au1 P1 2.2067(12) . y P1 O1 1.606(3) . y P1 O2 1.622(3) . y P1 N1 1.644(4) . y O1 C1 1.478(6) . y O2 C4 1.427(6) . y O3 C2 1.425(6) . y O3 C5A 1.421(10) . y O3 C5B 1.458(15) . y O4 C3 1.425(6) . y O4 C6 1.420(6) . y N1 C7 1.492(6) . y N1 C15 1.496(6) . y C1 C2 1.558(7) . y C1 C23 1.546(6) . y C1 C33 1.512(6) . y C2 C3 1.565(6) . y C3 C4 1.582(6) . y C4 C43 1.545(6) . y C4 C53 1.529(6) . y C7 C8 1.523(7) . y C7 C14 1.533(7) . y C8 C9 1.387(7) . y C8 C13 1.390(8) . y C9 C10 1.406(8) . y C10 C11 1.359(9) . y C11 C12 1.389(9) . y C12 C13 1.380(8) . y C15 C16 1.525(7) . y C15 C22 1.528(7) . y C16 C17 1.399(7) . y C16 C21 1.372(7) . y C17 C18 1.365(8) . y C18 C19 1.368(8) . y C19 C20 1.383(10) . y C20 C21 1.391(9) . y C23 C24 1.378(7) . y C23 C28 1.392(7) . y C24 C25 1.403(7) . y C25 C26 1.366(7) . y C26 C27 1.399(7) . y C26 C29 1.526(7) . y C27 C28 1.381(7) . y C29 C30 1.546(8) . y C29 C31 1.523(8) . y C29 C32 1.530(8) . y C33 C34 1.403(7) . y C33 C38 1.390(7) . y C34 C35 1.402(7) . y C35 C36 1.399(7) . y C36 C37 1.394(7) . y C36 C39 1.537(7) . y C37 C38 1.399(7) . y C39 C40 1.514(8) . y C39 C41 1.538(8) . y C39 C42 1.527(8) . y C43 C44 1.396(7) . y C43 C48 1.378(7) . y C44 C45 1.401(6) . y C45 C46 1.395(7) . y C46 C47 1.381(7) . y C46 C49 1.535(7) . y C47 C48 1.391(7) . y C49 C50 1.518(9) . y C49 C51 1.526(8) . y C49 C52 1.513(8) . y C53 C54 1.391(7) . y C53 C58 1.388(6) . y C54 C55 1.396(8) . y C55 C56 1.394(9) . y C56 C57 1.387(8) . y C56 C59 1.532(7) . y C57 C58 1.407(7) . y C59 C60A 1.655(13) . y C59 C60B 1.694(13) . y C59 C61A 1.390(17) . y C59 C61B 1.543(15) . y C59 C62A 1.519(16) . y C59 C62B 1.422(17) . y loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 Cl1 179.60(6) . . y O1 P1 Au1 117.39(13) . . y O1 P1 O2 100.87(16) . . y O1 P1 N1 99.97(19) . . y O1 C1 C2 109.2(4) . . y O1 C1 C23 102.5(4) . . y O1 C1 C33 109.1(4) . . y O2 P1 Au1 115.29(12) . . y O2 P1 N1 101.79(18) . . y O2 C4 C3 108.9(3) . . y O2 C4 C43 104.4(4) . . y O2 C4 C53 108.6(4) . . y O3 C2 C1 106.3(4) . . y O3 C2 C3 109.1(4) . . y O4 C3 C2 111.2(4) . . y O4 C3 C4 105.2(3) . . y N1 P1 Au1 118.62(15) . . y N1 C7 C8 111.2(4) . . y N1 C7 C14 112.6(4) . . y N1 C15 C16 110.3(4) . . y N1 C15 C22 110.8(4) . . y C1 O1 P1 124.8(3) . . y C1 C2 C3 116.1(4) . . y C2 O3 C5B 114.2(7) . . y C2 C3 C4 113.0(4) . . y C4 O2 P1 125.6(3) . . y C5A O3 C2 114.5(5) . . y C6 O4 C3 114.7(4) . . y C7 N1 P1 118.4(3) . . y C7 N1 C15 118.3(4) . . y C8 C7 C14 113.9(4) . . y C8 C9 C10 119.9(6) . . y C9 C8 C7 118.5(5) . . y C9 C8 C13 118.9(5) . . y C10 C11 C12 120.6(6) . . y C11 C10 C9 120.1(6) . . y C12 C13 C8 121.0(6) . . y C13 C8 C7 122.5(5) . . y C13 C12 C11 119.4(6) . . y C15 N1 P1 123.0(3) . . y C16 C15 C22 114.5(4) . . y C16 C21 C20 120.1(6) . . y C17 C16 C15 119.2(4) . . y C17 C18 C19 119.5(6) . . y C18 C17 C16 121.8(5) . . y C18 C19 C20 119.9(6) . . y C19 C20 C21 120.3(6) . . y C21 C16 C15 122.6(5) . . y C21 C16 C17 118.1(5) . . y C23 C1 C2 107.7(4) . . y C23 C24 C25 120.5(5) . . y C24 C23 C1 121.8(4) . . y C24 C23 C28 117.4(4) . . y C25 C26 C27 116.8(4) . . y C25 C26 C29 123.3(5) . . y C26 C25 C24 122.4(5) . . y C26 C29 C30 111.6(5) . . y C26 C29 C32 110.1(4) . . y C27 C26 C29 119.8(5) . . y C27 C28 C23 121.6(5) . . y C28 C23 C1 120.7(4) . . y C28 C27 C26 121.2(5) . . y C31 C29 C26 109.6(5) . . y C31 C29 C30 107.3(5) . . y C31 C29 C32 110.1(6) . . y C32 C29 C30 108.1(5) . . y C33 C1 C2 115.5(4) . . y C33 C1 C23 112.1(4) . . y C33 C38 C37 121.5(5) . . y C34 C33 C1 119.7(4) . . y C35 C34 C33 121.0(5) . . y C35 C36 C39 122.8(5) . . y C36 C35 C34 121.3(5) . . y C36 C37 C38 121.3(5) . . y C36 C39 C41 108.2(4) . . y C37 C36 C35 117.2(5) . . y C37 C36 C39 120.0(5) . . y C38 C33 C1 123.2(4) . . y C38 C33 C34 117.1(4) . . y C40 C39 C36 109.6(4) . . y C40 C39 C41 107.9(5) . . y C40 C39 C42 111.5(5) . . y C42 C39 C36 112.1(5) . . y C42 C39 C41 107.3(5) . . y C43 C4 C3 112.8(4) . . y C43 C44 C45 120.3(5) . . y C43 C48 C47 121.2(5) . . y C44 C43 C4 120.8(4) . . y C45 C46 C49 121.2(5) . . y C46 C45 C44 122.3(5) . . y C46 C47 C48 122.7(5) . . y C47 C46 C45 115.9(5) . . y C47 C46 C49 122.8(5) . . y C48 C43 C4 121.5(4) . . y C48 C43 C44 117.6(4) . . y C50 C49 C46 108.7(5) . . y C50 C49 C51 109.4(5) . . y C51 C49 C46 111.5(4) . . y C52 C49 C46 113.2(5) . . y C52 C49 C50 107.8(5) . . y C52 C49 C51 106.2(5) . . y C53 C4 C3 110.7(4) . . y C53 C4 C43 111.2(4) . . y C53 C54 C55 121.8(5) . . y C53 C58 C57 120.9(5) . . y C54 C53 C4 123.5(5) . . y C55 C56 C59 122.1(6) . . y C56 C55 C54 120.9(6) . . y C56 C57 C58 121.5(5) . . y C56 C59 C60A 104.6(6) . . y C56 C59 C60B 105.9(6) . . y C56 C59 C61B 108.8(7) . . y C57 C56 C55 117.3(5) . . y C57 C56 C59 120.5(6) . . y C58 C53 C4 119.3(4) . . y C58 C53 C54 117.1(4) . . y C60A C59 C60B 149.1(7) . . y C61A C59 C56 115.4(10) . . y C61A C59 C60A 108.2(9) . . y C61A C59 C60B 62.2(9) . . y C61A C59 C62A 116.8(11) . . y C61A C59 C62B 124.5(10) . . y C61B C59 C60A 76.7(7) . . y C61B C59 C60B 97.9(9) . . y C62A C59 C56 109.2(7) . . y C62A C59 C60A 101.0(8) . . y C62A C59 C60B 64.1(8) . . y C62A C59 C61B 141.2(9) . . y C62B C59 C56 119.9(9) . . y C62B C59 C60A 53.3(8) . . y C62B C59 C60B 105.6(9) . . y C62B C59 C61B 115.7(10) . . y C62B C59 C62A 47.8(9) . . y #===END