# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_3 # start Validation Reply Form _vrf_PLAT602_3 ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info RESPONSE:Water already allowed for in refinement - no more discrete solvent located. ; _chemical_formula_sum 'C31 H46 Au N2 O2.50' _chemical_formula_moiety 'C31 H46 Au N2 O2.50' _chemical_formula_weight 683.68 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 14.984(4) _cell_length_b 16.186(3) _cell_length_c 16.922(3) _cell_angle_alpha 69.906(13) _cell_angle_beta 89.631(17) _cell_angle_gamma 79.211(14) _cell_volume 3778.9(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11985 _cell_measurement_theta_min 2.13 _cell_measurement_theta_max 25.35 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.202 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1380.00 _exptl_absorpt_coefficient_mu 3.931 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.491 _exptl_absorpt_correction_T_max 0.675 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 23985 _diffrn_reflns_av_R_equivalents 0.0639 _diffrn_reflns_theta_min 1.948 _diffrn_reflns_theta_max 25.344 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measured_fraction_theta_full 0.971 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_Laue_measured_fraction_full 0.971 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_point_group_measured_fraction_full 0.971 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13375 _reflns_number_gt 9674 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0897 _refine_ls_wR_factor_ref 0.2537 _refine_ls_number_restraints 12 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13375 _refine_ls_number_parameters 667 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^+66.7999P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.008 _refine_diff_density_max 2.400 _refine_diff_density_min -2.100 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Au Au -2.0133 8.8022 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.14454(4) 0.16444(4) 0.45449(4) 0.03866(19) Uani 1.0 2 d . . . Au41 Au 0.71203(4) 0.83719(4) 1.04522(4) 0.0433(2) Uani 1.0 2 d . . . O31 O 0.1026(8) 0.2086(8) 0.3316(7) 0.048(3) Uani 1.0 2 d . . . O32 O 0.1370(8) 0.2951(8) 0.2938(7) 0.050(3) Uani 1.0 2 d . . . O71 O 0.6884(8) 0.7958(9) 1.1690(7) 0.059(4) Uani 1.0 2 d . . . O72 O 0.7554(8) 0.7095(9) 1.2064(7) 0.055(3) Uani 1.0 2 d . . . O81 O 0.553(3) 0.165(3) 0.089(2) 0.092(8) Uani 0.5000 2 d . . . O82 O 0.304(4) 0.775(4) 0.348(4) 0.151(11) Uani 0.5000 2 d . . . N2 N 0.2061(8) 0.1796(9) 0.6156(8) 0.041(3) Uani 1.0 2 d . . . N5 N 0.2031(9) 0.0406(9) 0.6331(9) 0.046(4) Uani 1.0 2 d . . . N42 N 0.7804(8) 0.8170(8) 0.8858(8) 0.039(3) Uani 1.0 2 d . . . N45 N 0.7216(9) 0.9549(9) 0.8625(8) 0.044(3) Uani 1.0 2 d . . . C1 C 0.1844(10) 0.1248(11) 0.5743(10) 0.046(4) Uani 1.0 2 d . . . C2 C 0.361(3) -0.035(2) 0.466(2) 0.135(14) Uani 1.0 2 d . . . C3 C 0.2360(10) 0.1292(11) 0.7002(9) 0.042(4) Uani 1.0 2 d . . . C4 C 0.2345(10) 0.0429(12) 0.7110(11) 0.046(4) Uani 1.0 2 d . . . C6 C 0.1943(11) 0.2756(11) 0.5743(10) 0.043(4) Uani 1.0 2 d . . . C7 C 0.1143(11) 0.3288(12) 0.5923(11) 0.048(4) Uani 1.0 2 d . . . C8 C 0.1065(11) 0.4208(13) 0.5528(11) 0.052(5) Uani 1.0 2 d . . . C9 C 0.1705(12) 0.4611(12) 0.4996(11) 0.050(5) Uani 1.0 2 d . . . C10 C 0.2440(12) 0.4031(13) 0.4850(12) 0.055(5) Uani 1.0 2 d . . . C11 C 0.2598(11) 0.3103(11) 0.5242(10) 0.044(4) Uani 1.0 2 d . . . C12 C 0.0441(10) 0.2857(13) 0.6446(11) 0.053(5) Uani 1.0 2 d . . . C13 C -0.0072(13) 0.3437(16) 0.6946(12) 0.070(6) Uani 1.0 2 d . . . C14 C -0.0258(11) 0.2685(14) 0.5919(11) 0.057(5) Uani 1.0 2 d . . . C15 C 0.3458(12) 0.2523(13) 0.5041(13) 0.059(5) Uani 1.0 2 d . . . C16 C 0.4329(12) 0.2712(16) 0.5385(14) 0.077(7) Uani 1.0 2 d . . . C17 C 0.3465(12) 0.2691(15) 0.4100(13) 0.067(6) Uani 1.0 2 d . . . C18 C 0.1872(10) -0.0374(11) 0.6180(10) 0.042(4) Uani 1.0 2 d . . . C19 C 0.2567(13) -0.0812(13) 0.5825(14) 0.064(5) Uani 1.0 2 d . . . C20 C 0.2392(14) -0.1580(12) 0.5686(14) 0.069(6) Uani 1.0 2 d . . . C21 C 0.1578(14) -0.1917(14) 0.5928(12) 0.064(5) Uani 1.0 2 d . . . C22 C 0.0915(12) -0.1438(12) 0.6264(10) 0.052(5) Uani 1.0 2 d . . . C23 C 0.1085(12) -0.0652(13) 0.6396(12) 0.054(5) Uani 1.0 2 d . . . C24 C 0.3456(14) -0.0499(14) 0.5586(16) 0.079(7) Uani 1.0 2 d . . . C25 C 0.4224(14) -0.1180(18) 0.613(3) 0.121(12) Uani 1.0 2 d . . . C27 C 0.0326(12) -0.0150(13) 0.6781(11) 0.057(5) Uani 1.0 2 d . . . C28 C 0.0180(14) -0.0754(16) 0.7692(11) 0.073(6) Uani 1.0 2 d . . . C29 C -0.0575(12) 0.0146(13) 0.6234(13) 0.063(5) Uani 1.0 2 d . . . C33 C 0.0625(11) 0.3694(12) 0.2770(10) 0.047(4) Uani 1.0 2 d . . . C34 C -0.0085(13) 0.3659(13) 0.2132(11) 0.059(5) Uani 1.0 2 d . . . C35 C 0.1096(16) 0.4500(13) 0.2382(13) 0.070(6) Uani 1.0 2 d . . . C36 C 0.0171(12) 0.3704(12) 0.3579(11) 0.053(5) Uani 1.0 2 d . . . C41 C 0.7390(10) 0.8733(10) 0.9242(10) 0.039(4) Uani 1.0 2 d . . . C43 C 0.7899(11) 0.8640(12) 0.7998(10) 0.045(4) Uani 1.0 2 d . . . C44 C 0.7540(10) 0.9479(12) 0.7864(11) 0.049(4) Uani 1.0 2 d . . . C46 C 0.8036(11) 0.7204(11) 0.9288(10) 0.045(4) Uani 1.0 2 d . . . C47 C 0.8878(10) 0.6866(11) 0.9784(10) 0.043(4) Uani 1.0 2 d . . . C48 C 0.9100(11) 0.5924(11) 1.0204(10) 0.043(4) Uani 1.0 2 d . . . C49 C 0.8534(12) 0.5332(12) 1.0154(9) 0.047(4) Uani 1.0 2 d . . . C50 C 0.7735(12) 0.5743(12) 0.9616(11) 0.048(4) Uani 1.0 2 d . . . C51 C 0.7479(12) 0.6684(13) 0.9160(11) 0.051(5) Uani 1.0 2 d . . . C52 C 0.9491(11) 0.7460(12) 0.9925(10) 0.046(4) Uani 1.0 2 d . . . C53 C 1.0464(13) 0.7220(15) 0.9637(13) 0.066(6) Uani 1.0 2 d . . . C54 C 0.9552(12) 0.7393(14) 1.0836(12) 0.059(5) Uani 1.0 2 d . . . C55 C 0.6588(13) 0.7071(15) 0.8638(14) 0.067(6) Uani 1.0 2 d . . . C56 C 0.6385(15) 0.6504(18) 0.8126(14) 0.088(8) Uani 1.0 2 d . . . C57 C 0.5805(14) 0.7188(19) 0.9236(16) 0.094(9) Uani 1.0 2 d . . . C58 C 0.6750(11) 1.0361(11) 0.8788(11) 0.049(4) Uani 1.0 2 d . . . C59 C 0.5808(10) 1.0616(11) 0.8569(10) 0.042(4) Uani 1.0 2 d . . . C60 C 0.5389(11) 1.1412(12) 0.8673(11) 0.053(5) Uani 1.0 2 d . . . C61 C 0.5857(12) 1.1902(12) 0.8996(12) 0.054(5) Uani 1.0 2 d . . . C62 C 0.6764(13) 1.1602(14) 0.9197(16) 0.078(7) Uani 1.0 2 d . . . C63 C 0.7244(13) 1.0831(13) 0.9077(14) 0.064(5) Uani 1.0 2 d . . . C64 C 0.5277(11) 1.0067(11) 0.8263(10) 0.047(4) Uani 1.0 2 d . . . C65 C 0.4882(13) 1.0626(15) 0.7342(12) 0.071(6) Uani 1.0 2 d . . . C66 C 0.4494(14) 0.9799(15) 0.8787(15) 0.074(6) Uani 1.0 2 d . . . C67 C 0.8254(12) 1.0512(14) 0.9300(17) 0.077(7) Uani 1.0 2 d . . . C68 C 0.8769(16) 1.119(2) 0.871(3) 0.131(13) Uani 1.0 2 d . . . C69 C 0.8451(17) 1.0400(19) 1.025(2) 0.116(11) Uani 1.0 2 d . . . C73 C 0.7099(12) 0.6362(14) 1.2240(12) 0.059(5) Uani 1.0 2 d . . . C74 C 0.6430(15) 0.6400(17) 1.2925(15) 0.081(7) Uani 1.0 2 d . . . C75 C 0.7873(14) 0.5533(14) 1.2611(13) 0.072(6) Uani 1.0 2 d . . . C76 C 0.6644(14) 0.6365(14) 1.1421(12) 0.064(5) Uani 1.0 2 d . . . H2A H 0.3097 0.0102 0.4306 0.1623 Uiso 1.0 2 calc R . . H2B H 0.3641 -0.0911 0.4554 0.1623 Uiso 1.0 2 calc R . . H2C H 0.4175 -0.0130 0.4511 0.1623 Uiso 1.0 2 calc R . . H3 H 0.2539 0.1515 0.7414 0.0508 Uiso 1.0 2 calc R . . H4 H 0.2513 -0.0071 0.7615 0.0547 Uiso 1.0 2 calc R . . H8 H 0.0545 0.4590 0.5624 0.0626 Uiso 1.0 2 calc R . . H9 H 0.1638 0.5244 0.4751 0.0600 Uiso 1.0 2 calc R . . H10 H 0.2860 0.4282 0.4460 0.0665 Uiso 1.0 2 calc R . . H12 H 0.0752 0.2267 0.6863 0.0640 Uiso 1.0 2 calc R . . H13A H -0.0385 0.4017 0.6548 0.0843 Uiso 1.0 2 calc R . . H13B H 0.0367 0.3534 0.7315 0.0843 Uiso 1.0 2 calc R . . H13C H -0.0518 0.3122 0.7287 0.0843 Uiso 1.0 2 calc R . . H14A H 0.0043 0.2298 0.5621 0.0684 Uiso 1.0 2 calc R . . H14B H -0.0573 0.3257 0.5508 0.0684 Uiso 1.0 2 calc R . . H14C H -0.0701 0.2390 0.6283 0.0684 Uiso 1.0 2 calc R . . H15 H 0.3434 0.1877 0.5339 0.0713 Uiso 1.0 2 calc R . . H16A H 0.4367 0.3342 0.5100 0.0919 Uiso 1.0 2 calc R . . H16B H 0.4867 0.2325 0.5279 0.0919 Uiso 1.0 2 calc R . . H16C H 0.4301 0.2587 0.5993 0.0919 Uiso 1.0 2 calc R . . H17A H 0.3477 0.3324 0.3795 0.0809 Uiso 1.0 2 calc R . . H17B H 0.2916 0.2544 0.3913 0.0809 Uiso 1.0 2 calc R . . H17C H 0.4005 0.2313 0.3986 0.0809 Uiso 1.0 2 calc R . . H20 H 0.2832 -0.1884 0.5422 0.0831 Uiso 1.0 2 calc R . . H21 H 0.1493 -0.2457 0.5859 0.0772 Uiso 1.0 2 calc R . . H22 H 0.0354 -0.1629 0.6405 0.0624 Uiso 1.0 2 calc R . . H24 H 0.3432 0.0079 0.5684 0.0945 Uiso 1.0 2 calc R . . H25A H 0.4240 -0.1756 0.6050 0.1451 Uiso 1.0 2 calc R . . H25B H 0.4137 -0.1251 0.6719 0.1451 Uiso 1.0 2 calc R . . H25C H 0.4799 -0.0982 0.5967 0.1451 Uiso 1.0 2 calc R . . H27 H 0.0521 0.0398 0.6808 0.0688 Uiso 1.0 2 calc R . . H28A H -0.0012 -0.1295 0.7677 0.0874 Uiso 1.0 2 calc R . . H28B H -0.0292 -0.0422 0.7934 0.0874 Uiso 1.0 2 calc R . . H28C H 0.0751 -0.0924 0.8040 0.0874 Uiso 1.0 2 calc R . . H29A H -0.0774 -0.0384 0.6197 0.0754 Uiso 1.0 2 calc R . . H29B H -0.0483 0.0543 0.5667 0.0754 Uiso 1.0 2 calc R . . H29C H -0.1041 0.0466 0.6490 0.0754 Uiso 1.0 2 calc R . . H34A H -0.0312 0.3098 0.2362 0.0707 Uiso 1.0 2 calc R . . H34B H 0.0198 0.3685 0.1602 0.0707 Uiso 1.0 2 calc R . . H34C H -0.0593 0.4170 0.2025 0.0707 Uiso 1.0 2 calc R . . H35A H 0.1380 0.4462 0.1869 0.0841 Uiso 1.0 2 calc R . . H35B H 0.1563 0.4491 0.2789 0.0841 Uiso 1.0 2 calc R . . H35C H 0.0643 0.5059 0.2241 0.0841 Uiso 1.0 2 calc R . . H36A H 0.0616 0.3750 0.3976 0.0635 Uiso 1.0 2 calc R . . H36B H -0.0058 0.3148 0.3835 0.0635 Uiso 1.0 2 calc R . . H36C H -0.0337 0.4219 0.3446 0.0635 Uiso 1.0 2 calc R . . H43 H 0.8170 0.8394 0.7597 0.0545 Uiso 1.0 2 calc R . . H44 H 0.7504 0.9961 0.7342 0.0583 Uiso 1.0 2 calc R . . H48 H 0.9658 0.5677 1.0536 0.0517 Uiso 1.0 2 calc R . . H49 H 0.8679 0.4705 1.0460 0.0561 Uiso 1.0 2 calc R . . H50 H 0.7344 0.5368 0.9553 0.0582 Uiso 1.0 2 calc R . . H52 H 0.9224 0.8096 0.9576 0.0550 Uiso 1.0 2 calc R . . H53A H 1.0427 0.7298 0.9037 0.0796 Uiso 1.0 2 calc R . . H53B H 1.0735 0.6595 0.9965 0.0796 Uiso 1.0 2 calc R . . H53C H 1.0842 0.7616 0.9727 0.0796 Uiso 1.0 2 calc R . . H54A H 0.9804 0.6772 1.1191 0.0704 Uiso 1.0 2 calc R . . H54B H 0.8943 0.7578 1.1008 0.0704 Uiso 1.0 2 calc R . . H54C H 0.9948 0.7786 1.0902 0.0704 Uiso 1.0 2 calc R . . H55 H 0.6626 0.7680 0.8233 0.0805 Uiso 1.0 2 calc R . . H56A H 0.6336 0.5905 0.8510 0.1058 Uiso 1.0 2 calc R . . H56B H 0.6878 0.6451 0.7753 0.1058 Uiso 1.0 2 calc R . . H56C H 0.5810 0.6792 0.7787 0.1058 Uiso 1.0 2 calc R . . H57A H 0.5936 0.7581 0.9531 0.1128 Uiso 1.0 2 calc R . . H57B H 0.5766 0.6600 0.9650 0.1128 Uiso 1.0 2 calc R . . H57C H 0.5225 0.7454 0.8902 0.1128 Uiso 1.0 2 calc R . . H60 H 0.4758 1.1629 0.8517 0.0631 Uiso 1.0 2 calc R . . H61 H 0.5550 1.2435 0.9075 0.0646 Uiso 1.0 2 calc R . . H62 H 0.7085 1.1929 0.9428 0.0934 Uiso 1.0 2 calc R . . H64 H 0.5701 0.9511 0.8260 0.0564 Uiso 1.0 2 calc R . . H65A H 0.4452 1.1164 0.7339 0.0850 Uiso 1.0 2 calc R . . H65B H 0.4567 1.0261 0.7125 0.0850 Uiso 1.0 2 calc R . . H65C H 0.5380 1.0803 0.6984 0.0850 Uiso 1.0 2 calc R . . H66A H 0.4063 1.0338 0.8778 0.0891 Uiso 1.0 2 calc R . . H66B H 0.4724 0.9443 0.9369 0.0891 Uiso 1.0 2 calc R . . H66C H 0.4187 0.9441 0.8556 0.0891 Uiso 1.0 2 calc R . . H67 H 0.8450 0.9917 0.9231 0.0927 Uiso 1.0 2 calc R . . H68A H 0.8579 1.1773 0.8768 0.1572 Uiso 1.0 2 calc R . . H68B H 0.8634 1.1242 0.8121 0.1572 Uiso 1.0 2 calc R . . H68C H 0.9425 1.0977 0.8846 0.1572 Uiso 1.0 2 calc R . . H69A H 0.8251 1.0980 1.0328 0.1388 Uiso 1.0 2 calc R . . H69B H 0.9105 1.0191 1.0405 0.1388 Uiso 1.0 2 calc R . . H69C H 0.8118 0.9962 1.0617 0.1388 Uiso 1.0 2 calc R . . H74A H 0.5983 0.6964 1.2721 0.0977 Uiso 1.0 2 calc R . . H74B H 0.6765 0.6364 1.3435 0.0977 Uiso 1.0 2 calc R . . H74C H 0.6115 0.5894 1.3056 0.0977 Uiso 1.0 2 calc R . . H75A H 0.8160 0.5558 1.3119 0.0862 Uiso 1.0 2 calc R . . H75B H 0.8329 0.5530 1.2193 0.0862 Uiso 1.0 2 calc R . . H75C H 0.7623 0.4986 1.2756 0.0862 Uiso 1.0 2 calc R . . H76A H 0.7110 0.6315 1.1022 0.0774 Uiso 1.0 2 calc R . . H76B H 0.6200 0.6927 1.1169 0.0774 Uiso 1.0 2 calc R . . H76C H 0.6334 0.5857 1.1552 0.0774 Uiso 1.0 2 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.0373(4) 0.0425(4) 0.0372(4) -0.0011(3) 0.0029(3) -0.0188(3) Au41 0.0363(4) 0.0531(4) 0.0414(4) 0.0072(3) -0.0027(3) -0.0258(3) O31 0.051(7) 0.050(7) 0.039(6) -0.002(6) 0.003(5) -0.015(5) O32 0.056(7) 0.046(7) 0.043(7) 0.001(6) -0.001(6) -0.015(6) O71 0.047(7) 0.081(9) 0.049(7) 0.022(6) -0.009(6) -0.041(7) O72 0.055(7) 0.061(8) 0.043(7) 0.005(6) -0.005(6) -0.020(6) O81 0.092(8) 0.092(8) 0.092(8) -0.0182(16) 0.0057(7) -0.032(3) O82 0.151(11) 0.151(11) 0.151(11) -0.030(2) 0.0095(9) -0.053(4) N2 0.035(7) 0.049(8) 0.039(8) 0.001(6) 0.006(6) -0.021(6) N5 0.032(7) 0.049(8) 0.054(9) 0.001(6) 0.002(6) -0.018(7) N42 0.036(7) 0.042(8) 0.036(7) 0.005(6) 0.008(6) -0.015(6) N45 0.039(7) 0.050(8) 0.043(8) -0.001(6) 0.001(6) -0.022(7) C1 0.038(9) 0.050(10) 0.032(9) 0.016(7) -0.011(7) -0.005(7) C2 0.17(3) 0.14(3) 0.17(3) -0.10(3) 0.14(3) -0.11(3) C3 0.035(8) 0.057(10) 0.029(8) 0.006(7) -0.014(7) -0.015(7) C4 0.037(9) 0.055(11) 0.043(10) -0.003(7) -0.004(7) -0.018(8) C6 0.043(9) 0.047(9) 0.037(9) 0.008(7) -0.009(7) -0.020(7) C7 0.038(9) 0.053(11) 0.047(10) 0.013(8) -0.013(8) -0.022(8) C8 0.041(9) 0.067(12) 0.054(11) 0.011(8) -0.005(8) -0.039(10) C9 0.055(10) 0.049(10) 0.044(10) 0.007(8) -0.011(8) -0.023(8) C10 0.048(10) 0.060(12) 0.054(11) 0.002(9) -0.003(9) -0.021(9) C11 0.040(9) 0.047(10) 0.047(10) -0.008(7) 0.013(7) -0.020(8) C12 0.027(8) 0.084(13) 0.045(10) 0.004(8) 0.007(7) -0.024(9) C13 0.054(11) 0.115(18) 0.050(12) -0.004(11) 0.006(9) -0.046(12) C14 0.042(9) 0.081(14) 0.053(11) -0.006(9) 0.016(8) -0.032(10) C15 0.043(10) 0.055(11) 0.077(14) 0.005(8) 0.013(9) -0.028(10) C16 0.036(10) 0.105(18) 0.076(15) 0.015(10) 0.001(10) -0.030(13) C17 0.042(10) 0.084(15) 0.079(14) -0.002(10) 0.017(10) -0.039(12) C18 0.037(8) 0.049(10) 0.042(9) -0.001(7) -0.005(7) -0.020(8) C19 0.053(11) 0.055(12) 0.086(15) -0.004(9) 0.008(10) -0.029(11) C20 0.070(13) 0.042(11) 0.100(16) -0.005(9) 0.020(12) -0.035(11) C21 0.065(12) 0.058(12) 0.056(12) 0.005(10) 0.008(10) -0.011(9) C22 0.043(9) 0.067(12) 0.036(9) 0.002(8) -0.017(8) -0.012(8) C23 0.041(9) 0.062(12) 0.057(11) -0.001(8) -0.003(8) -0.022(9) C24 0.058(12) 0.056(13) 0.13(2) -0.015(10) 0.032(13) -0.037(13) C25 0.041(12) 0.10(2) 0.25(4) -0.018(12) 0.038(17) -0.09(3) C27 0.055(11) 0.062(12) 0.049(11) 0.006(9) 0.012(9) -0.020(9) C28 0.065(13) 0.108(18) 0.042(11) -0.015(12) 0.012(10) -0.024(11) C29 0.046(10) 0.055(11) 0.083(14) 0.006(9) 0.019(10) -0.027(10) C33 0.047(9) 0.051(10) 0.039(9) 0.010(8) -0.007(8) -0.022(8) C34 0.071(12) 0.061(12) 0.044(10) 0.002(10) -0.004(9) -0.025(9) C35 0.098(16) 0.052(12) 0.060(13) -0.011(11) -0.002(11) -0.021(10) C36 0.056(11) 0.054(11) 0.048(10) 0.007(8) 0.009(8) -0.027(9) C41 0.037(8) 0.037(9) 0.045(9) 0.005(7) -0.004(7) -0.021(7) C43 0.046(9) 0.055(10) 0.039(9) -0.003(8) 0.001(7) -0.025(8) C44 0.032(8) 0.061(11) 0.049(10) 0.005(8) 0.005(7) -0.022(9) C46 0.046(9) 0.047(10) 0.047(10) 0.004(8) 0.007(8) -0.030(8) C47 0.035(8) 0.051(10) 0.046(9) -0.010(7) 0.009(7) -0.021(8) C48 0.048(9) 0.047(10) 0.032(8) -0.004(7) 0.011(7) -0.014(7) C49 0.073(12) 0.061(11) 0.021(8) -0.025(9) 0.016(8) -0.026(8) C50 0.053(10) 0.049(10) 0.050(10) -0.015(8) 0.017(8) -0.024(8) C51 0.053(10) 0.064(12) 0.044(10) -0.005(9) -0.000(8) -0.032(9) C52 0.047(9) 0.051(10) 0.042(9) -0.011(8) -0.006(8) -0.017(8) C53 0.062(12) 0.084(15) 0.062(13) -0.022(11) 0.011(10) -0.033(11) C54 0.041(9) 0.075(13) 0.071(13) -0.006(9) -0.001(9) -0.041(11) C55 0.047(11) 0.073(14) 0.082(15) -0.004(10) -0.006(10) -0.032(12) C56 0.071(14) 0.14(3) 0.066(14) 0.007(14) -0.006(12) -0.060(15) C57 0.048(12) 0.15(3) 0.107(19) 0.015(13) -0.024(12) -0.090(18) C58 0.045(9) 0.042(9) 0.052(10) 0.009(8) -0.009(8) -0.016(8) C59 0.031(8) 0.047(9) 0.046(9) 0.009(7) -0.001(7) -0.020(8) C60 0.035(9) 0.069(12) 0.047(10) 0.015(8) -0.004(8) -0.025(9) C61 0.046(10) 0.049(10) 0.070(12) -0.002(8) 0.007(9) -0.030(9) C62 0.050(11) 0.057(13) 0.12(2) 0.012(9) -0.030(12) -0.039(13) C63 0.046(10) 0.060(12) 0.079(14) -0.002(9) -0.011(10) -0.020(11) C64 0.040(9) 0.048(10) 0.047(10) 0.017(7) -0.010(8) -0.023(8) C65 0.051(11) 0.098(17) 0.054(12) -0.008(11) -0.009(9) -0.018(11) C66 0.067(13) 0.069(14) 0.094(17) -0.003(11) 0.006(12) -0.042(13) C67 0.037(10) 0.062(13) 0.14(3) -0.004(9) -0.024(12) -0.053(14) C68 0.047(14) 0.12(3) 0.23(4) 0.014(15) -0.034(19) -0.08(3) C69 0.074(16) 0.11(2) 0.17(3) 0.021(15) -0.056(18) -0.07(2) C73 0.051(11) 0.071(13) 0.055(12) 0.013(9) -0.006(9) -0.032(10) C74 0.065(13) 0.099(18) 0.085(16) -0.007(12) 0.027(12) -0.043(14) C75 0.065(13) 0.078(15) 0.055(12) 0.023(11) -0.004(10) -0.020(11) C76 0.067(12) 0.071(13) 0.050(11) -0.011(10) -0.007(10) -0.015(10) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Au1 O31 2.014(11) yes . . Au1 C1 1.964(16) yes . . Au41 O71 2.019(12) yes . . Au41 C41 1.989(16) yes . . O31 O32 1.512(17) yes . . O32 C33 1.427(19) yes . . O71 O72 1.496(16) yes . . O72 C73 1.42(3) yes . . N2 C1 1.38(3) yes . . N2 C3 1.408(18) yes . . N2 C6 1.45(2) yes . . N5 C1 1.362(19) yes . . N5 C4 1.42(3) yes . . N5 C18 1.43(3) yes . . N42 C41 1.35(3) yes . . N42 C43 1.413(19) yes . . N42 C46 1.454(19) yes . . N45 C41 1.353(18) yes . . N45 C44 1.41(3) yes . . N45 C58 1.48(3) yes . . C2 C24 1.53(5) yes . . C3 C4 1.35(3) yes . . C6 C7 1.44(3) yes . . C6 C11 1.37(3) yes . . C7 C8 1.39(3) yes . . C7 C12 1.49(3) yes . . C8 C9 1.40(3) yes . . C9 C10 1.39(3) yes . . C10 C11 1.39(3) yes . . C11 C15 1.56(3) yes . . C12 C13 1.57(4) yes . . C12 C14 1.50(3) yes . . C15 C16 1.55(3) yes . . C15 C17 1.52(3) yes . . C18 C19 1.40(3) yes . . C18 C23 1.34(3) yes . . C19 C20 1.41(4) yes . . C19 C24 1.52(3) yes . . C20 C21 1.43(3) yes . . C21 C22 1.39(3) yes . . C22 C23 1.43(3) yes . . C23 C27 1.54(3) yes . . C24 C25 1.49(3) yes . . C27 C28 1.56(3) yes . . C27 C29 1.54(3) yes . . C33 C34 1.54(3) yes . . C33 C35 1.54(3) yes . . C33 C36 1.53(3) yes . . C43 C44 1.31(3) yes . . C46 C47 1.43(2) yes . . C46 C51 1.36(3) yes . . C47 C48 1.42(3) yes . . C47 C52 1.52(3) yes . . C48 C49 1.42(3) yes . . C49 C50 1.42(3) yes . . C50 C51 1.43(3) yes . . C51 C55 1.51(3) yes . . C52 C53 1.56(3) yes . . C52 C54 1.51(3) yes . . C55 C56 1.53(5) yes . . C55 C57 1.57(4) yes . . C58 C59 1.41(3) yes . . C58 C63 1.36(4) yes . . C59 C60 1.39(3) yes . . C59 C64 1.51(3) yes . . C60 C61 1.39(3) yes . . C61 C62 1.36(3) yes . . C62 C63 1.40(4) yes . . C63 C67 1.51(3) yes . . C64 C65 1.56(3) yes . . C64 C66 1.50(3) yes . . C67 C68 1.53(4) yes . . C67 C69 1.58(5) yes . . C73 C74 1.54(3) yes . . C73 C75 1.55(3) yes . . C73 C76 1.55(3) yes . . C2 H2A 0.980 no . . C2 H2B 0.980 no . . C2 H2C 0.980 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C12 H12 1.000 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15 1.000 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C24 H24 1.000 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C27 H27 1.000 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C29 H29A 0.980 no . . C29 H29B 0.980 no . . C29 H29C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C50 H50 0.950 no . . C52 H52 1.000 no . . C53 H53A 0.980 no . . C53 H53B 0.980 no . . C53 H53C 0.980 no . . C54 H54A 0.980 no . . C54 H54B 0.980 no . . C54 H54C 0.980 no . . C55 H55 1.000 no . . C56 H56A 0.980 no . . C56 H56B 0.980 no . . C56 H56C 0.980 no . . C57 H57A 0.980 no . . C57 H57B 0.980 no . . C57 H57C 0.980 no . . C60 H60 0.950 no . . C61 H61 0.950 no . . C62 H62 0.950 no . . C64 H64 1.000 no . . C65 H65A 0.980 no . . C65 H65B 0.980 no . . C65 H65C 0.980 no . . C66 H66A 0.980 no . . C66 H66B 0.980 no . . C66 H66C 0.980 no . . C67 H67 1.000 no . . C68 H68A 0.980 no . . C68 H68B 0.980 no . . C68 H68C 0.980 no . . C69 H69A 0.980 no . . C69 H69B 0.980 no . . C69 H69C 0.980 no . . C74 H74A 0.980 no . . C74 H74B 0.980 no . . C74 H74C 0.980 no . . C75 H75A 0.980 no . . C75 H75B 0.980 no . . C75 H75C 0.980 no . . C76 H76A 0.980 no . . C76 H76B 0.980 no . . C76 H76C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O31 Au1 C1 178.4(7) yes . . . O71 Au41 C41 177.7(6) yes . . . Au1 O31 O32 104.3(9) yes . . . O31 O32 C33 109.4(11) yes . . . Au41 O71 O72 104.0(9) yes . . . O71 O72 C73 109.7(12) yes . . . C1 N2 C3 110.8(13) yes . . . C1 N2 C6 121.8(13) yes . . . C3 N2 C6 127.3(16) yes . . . C1 N5 C4 110.5(16) yes . . . C1 N5 C18 123.6(15) yes . . . C4 N5 C18 125.8(13) yes . . . C41 N42 C43 111.0(12) yes . . . C41 N42 C46 122.3(13) yes . . . C43 N42 C46 126.5(15) yes . . . C41 N45 C44 110.0(14) yes . . . C41 N45 C58 121.6(14) yes . . . C44 N45 C58 128.4(13) yes . . . Au1 C1 N2 125.3(11) yes . . . Au1 C1 N5 129.9(15) yes . . . N2 C1 N5 104.7(14) yes . . . N2 C3 C4 106.5(16) yes . . . N5 C4 C3 107.5(13) yes . . . N2 C6 C7 116.3(14) yes . . . N2 C6 C11 119.3(14) yes . . . C7 C6 C11 124.3(15) yes . . . C6 C7 C8 114.5(15) yes . . . C6 C7 C12 120.9(15) yes . . . C8 C7 C12 124.5(15) yes . . . C7 C8 C9 124.3(16) yes . . . C8 C9 C10 116.2(16) yes . . . C9 C10 C11 123.8(16) yes . . . C6 C11 C10 116.7(15) yes . . . C6 C11 C15 124.0(15) yes . . . C10 C11 C15 119.1(15) yes . . . C7 C12 C13 112.4(18) yes . . . C7 C12 C14 111.6(15) yes . . . C13 C12 C14 107.9(14) yes . . . C11 C15 C16 109.8(19) yes . . . C11 C15 C17 110.6(14) yes . . . C16 C15 C17 112.1(16) yes . . . N5 C18 C19 116.9(16) yes . . . N5 C18 C23 119.1(16) yes . . . C19 C18 C23 124(2) yes . . . C18 C19 C20 115.6(18) yes . . . C18 C19 C24 124(2) yes . . . C20 C19 C24 121(2) yes . . . C19 C20 C21 123(2) yes . . . C20 C21 C22 118(2) yes . . . C21 C22 C23 119.3(18) yes . . . C18 C23 C22 120.2(18) yes . . . C18 C23 C27 123(2) yes . . . C22 C23 C27 117.0(16) yes . . . C2 C24 C19 111(3) yes . . . C2 C24 C25 110(3) yes . . . C19 C24 C25 109.5(18) yes . . . C23 C27 C28 110.3(15) yes . . . C23 C27 C29 111.3(17) yes . . . C28 C27 C29 110.0(16) yes . . . O32 C33 C34 110.4(16) yes . . . O32 C33 C35 102.1(14) yes . . . O32 C33 C36 111.2(12) yes . . . C34 C33 C35 111.0(14) yes . . . C34 C33 C36 109.5(15) yes . . . C35 C33 C36 112.5(18) yes . . . Au41 C41 N42 125.2(10) yes . . . Au41 C41 N45 130.3(13) yes . . . N42 C41 N45 104.6(13) yes . . . N42 C43 C44 106.1(16) yes . . . N45 C44 C43 108.3(14) yes . . . N42 C46 C47 116.4(16) yes . . . N42 C46 C51 119.1(14) yes . . . C47 C46 C51 124.4(15) yes . . . C46 C47 C48 116.2(17) yes . . . C46 C47 C52 123.7(14) yes . . . C48 C47 C52 120.0(14) yes . . . C47 C48 C49 123.5(14) yes . . . C48 C49 C50 115.0(15) yes . . . C49 C50 C51 124.4(19) yes . . . C46 C51 C50 116.3(15) yes . . . C46 C51 C55 122.7(17) yes . . . C50 C51 C55 120.8(19) yes . . . C47 C52 C53 111.0(17) yes . . . C47 C52 C54 111.9(14) yes . . . C53 C52 C54 109.5(14) yes . . . C51 C55 C56 112.7(18) yes . . . C51 C55 C57 108.7(18) yes . . . C56 C55 C57 111(2) yes . . . N45 C58 C59 115.5(17) yes . . . N45 C58 C63 119.6(15) yes . . . C59 C58 C63 124.8(17) yes . . . C58 C59 C60 115.0(17) yes . . . C58 C59 C64 123.3(16) yes . . . C60 C59 C64 121.8(14) yes . . . C59 C60 C61 122.6(15) yes . . . C60 C61 C62 118.5(19) yes . . . C61 C62 C63 123(3) yes . . . C58 C63 C62 116.6(17) yes . . . C58 C63 C67 122(2) yes . . . C62 C63 C67 122(3) yes . . . C59 C64 C65 108.9(15) yes . . . C59 C64 C66 114.0(18) yes . . . C65 C64 C66 107.7(14) yes . . . C63 C67 C68 109.4(16) yes . . . C63 C67 C69 109(2) yes . . . C68 C67 C69 111(3) yes . . . O72 C73 C74 109(2) yes . . . O72 C73 C75 103.3(15) yes . . . O72 C73 C76 110.4(14) yes . . . C74 C73 C75 108.9(15) yes . . . C74 C73 C76 113.7(17) yes . . . C75 C73 C76 111.3(19) yes . . . C24 C2 H2A 109.474 no . . . C24 C2 H2B 109.470 no . . . C24 C2 H2C 109.477 no . . . H2A C2 H2B 109.461 no . . . H2A C2 H2C 109.473 no . . . H2B C2 H2C 109.472 no . . . N2 C3 H3 126.770 no . . . C4 C3 H3 126.765 no . . . N5 C4 H4 126.239 no . . . C3 C4 H4 126.256 no . . . C7 C8 H8 117.829 no . . . C9 C8 H8 117.839 no . . . C8 C9 H9 121.902 no . . . C10 C9 H9 121.910 no . . . C9 C10 H10 118.123 no . . . C11 C10 H10 118.124 no . . . C7 C12 H12 108.249 no . . . C13 C12 H12 108.249 no . . . C14 C12 H12 108.248 no . . . C12 C13 H13A 109.468 no . . . C12 C13 H13B 109.467 no . . . C12 C13 H13C 109.470 no . . . H13A C13 H13B 109.468 no . . . H13A C13 H13C 109.474 no . . . H13B C13 H13C 109.481 no . . . C12 C14 H14A 109.471 no . . . C12 C14 H14B 109.463 no . . . C12 C14 H14C 109.471 no . . . H14A C14 H14B 109.479 no . . . H14A C14 H14C 109.467 no . . . H14B C14 H14C 109.476 no . . . C11 C15 H15 108.051 no . . . C16 C15 H15 108.067 no . . . C17 C15 H15 108.051 no . . . C15 C16 H16A 109.468 no . . . C15 C16 H16B 109.473 no . . . C15 C16 H16C 109.469 no . . . H16A C16 H16B 109.472 no . . . H16A C16 H16C 109.481 no . . . H16B C16 H16C 109.465 no . . . C15 C17 H17A 109.469 no . . . C15 C17 H17B 109.475 no . . . C15 C17 H17C 109.479 no . . . H17A C17 H17B 109.466 no . . . H17A C17 H17C 109.465 no . . . H17B C17 H17C 109.474 no . . . C19 C20 H20 118.733 no . . . C21 C20 H20 118.739 no . . . C20 C21 H21 120.833 no . . . C22 C21 H21 120.839 no . . . C21 C22 H22 120.359 no . . . C23 C22 H22 120.367 no . . . C2 C24 H24 108.757 no . . . C19 C24 H24 108.757 no . . . C25 C24 H24 108.759 no . . . C24 C25 H25A 109.469 no . . . C24 C25 H25B 109.471 no . . . C24 C25 H25C 109.467 no . . . H25A C25 H25B 109.476 no . . . H25A C25 H25C 109.468 no . . . H25B C25 H25C 109.476 no . . . C23 C27 H27 108.398 no . . . C28 C27 H27 108.411 no . . . C29 C27 H27 108.398 no . . . C27 C28 H28A 109.473 no . . . C27 C28 H28B 109.462 no . . . C27 C28 H28C 109.471 no . . . H28A C28 H28B 109.469 no . . . H28A C28 H28C 109.479 no . . . H28B C28 H28C 109.472 no . . . C27 C29 H29A 109.467 no . . . C27 C29 H29B 109.476 no . . . C27 C29 H29C 109.469 no . . . H29A C29 H29B 109.471 no . . . H29A C29 H29C 109.468 no . . . H29B C29 H29C 109.476 no . . . C33 C34 H34A 109.473 no . . . C33 C34 H34B 109.465 no . . . C33 C34 H34C 109.470 no . . . H34A C34 H34B 109.473 no . . . H34A C34 H34C 109.474 no . . . H34B C34 H34C 109.474 no . . . C33 C35 H35A 109.464 no . . . C33 C35 H35B 109.472 no . . . C33 C35 H35C 109.468 no . . . H35A C35 H35B 109.472 no . . . H35A C35 H35C 109.473 no . . . H35B C35 H35C 109.478 no . . . C33 C36 H36A 109.480 no . . . C33 C36 H36B 109.472 no . . . C33 C36 H36C 109.474 no . . . H36A C36 H36B 109.468 no . . . H36A C36 H36C 109.464 no . . . H36B C36 H36C 109.469 no . . . N42 C43 H43 126.949 no . . . C44 C43 H43 126.965 no . . . N45 C44 H44 125.828 no . . . C43 C44 H44 125.823 no . . . C47 C48 H48 118.242 no . . . C49 C48 H48 118.242 no . . . C48 C49 H49 122.474 no . . . C50 C49 H49 122.481 no . . . C49 C50 H50 117.815 no . . . C51 C50 H50 117.813 no . . . C47 C52 H52 108.100 no . . . C53 C52 H52 108.098 no . . . C54 C52 H52 108.100 no . . . C52 C53 H53A 109.475 no . . . C52 C53 H53B 109.478 no . . . C52 C53 H53C 109.477 no . . . H53A C53 H53B 109.464 no . . . H53A C53 H53C 109.461 no . . . H53B C53 H53C 109.472 no . . . C52 C54 H54A 109.468 no . . . C52 C54 H54B 109.475 no . . . C52 C54 H54C 109.481 no . . . H54A C54 H54B 109.464 no . . . H54A C54 H54C 109.473 no . . . H54B C54 H54C 109.466 no . . . C51 C55 H55 107.997 no . . . C56 C55 H55 107.987 no . . . C57 C55 H55 108.000 no . . . C55 C56 H56A 109.478 no . . . C55 C56 H56B 109.483 no . . . C55 C56 H56C 109.477 no . . . H56A C56 H56B 109.461 no . . . H56A C56 H56C 109.466 no . . . H56B C56 H56C 109.463 no . . . C55 C57 H57A 109.468 no . . . C55 C57 H57B 109.471 no . . . C55 C57 H57C 109.475 no . . . H57A C57 H57B 109.478 no . . . H57A C57 H57C 109.464 no . . . H57B C57 H57C 109.471 no . . . C59 C60 H60 118.710 no . . . C61 C60 H60 118.714 no . . . C60 C61 H61 120.772 no . . . C62 C61 H61 120.760 no . . . C61 C62 H62 118.751 no . . . C63 C62 H62 118.733 no . . . C59 C64 H64 108.714 no . . . C65 C64 H64 108.714 no . . . C66 C64 H64 108.717 no . . . C64 C65 H65A 109.472 no . . . C64 C65 H65B 109.464 no . . . C64 C65 H65C 109.470 no . . . H65A C65 H65B 109.475 no . . . H65A C65 H65C 109.470 no . . . H65B C65 H65C 109.477 no . . . C64 C66 H66A 109.471 no . . . C64 C66 H66B 109.465 no . . . C64 C66 H66C 109.471 no . . . H66A C66 H66B 109.476 no . . . H66A C66 H66C 109.474 no . . . H66B C66 H66C 109.471 no . . . C63 C67 H67 109.007 no . . . C68 C67 H67 109.022 no . . . C69 C67 H67 109.006 no . . . C67 C68 H68A 109.471 no . . . C67 C68 H68B 109.475 no . . . C67 C68 H68C 109.470 no . . . H68A C68 H68B 109.469 no . . . H68A C68 H68C 109.464 no . . . H68B C68 H68C 109.478 no . . . C67 C69 H69A 109.474 no . . . C67 C69 H69B 109.475 no . . . C67 C69 H69C 109.477 no . . . H69A C69 H69B 109.462 no . . . H69A C69 H69C 109.468 no . . . H69B C69 H69C 109.471 no . . . C73 C74 H74A 109.468 no . . . C73 C74 H74B 109.474 no . . . C73 C74 H74C 109.471 no . . . H74A C74 H74B 109.471 no . . . H74A C74 H74C 109.465 no . . . H74B C74 H74C 109.478 no . . . C73 C75 H75A 109.473 no . . . C73 C75 H75B 109.470 no . . . C73 C75 H75C 109.467 no . . . H75A C75 H75B 109.476 no . . . H75A C75 H75C 109.471 no . . . H75B C75 H75C 109.470 no . . . C73 C76 H76A 109.477 no . . . C73 C76 H76B 109.465 no . . . C73 C76 H76C 109.462 no . . . H76A C76 H76B 109.478 no . . . H76A C76 H76C 109.476 no . . . H76B C76 H76C 109.469 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Au1 O31 O32 C33 -105.7(8) no . . . . O31 O32 C33 C34 -61.1(13) no . . . . O31 O32 C33 C35 -179.2(10) no . . . . O31 O32 C33 C36 60.6(16) no . . . . Au41 O71 O72 C73 -104.6(9) no . . . . O71 O72 C73 C74 -64.8(14) no . . . . O71 O72 C73 C75 179.6(11) no . . . . O71 O72 C73 C76 60.5(16) no . . . . C1 N2 C3 C4 1.0(15) no . . . . C3 N2 C1 Au1 -177.3(11) no . . . . C3 N2 C1 N5 -1.3(15) no . . . . C1 N2 C6 C7 100.3(17) no . . . . C1 N2 C6 C11 -82.3(18) no . . . . C6 N2 C1 Au1 5(2) no . . . . C6 N2 C1 N5 -179.1(12) no . . . . C3 N2 C6 C7 -77.1(19) no . . . . C3 N2 C6 C11 100.4(18) no . . . . C6 N2 C3 C4 178.6(12) no . . . . C1 N5 C4 C3 -0.5(16) no . . . . C4 N5 C1 Au1 176.9(12) no . . . . C4 N5 C1 N2 1.1(16) no . . . . C1 N5 C18 C19 86.9(16) no . . . . C1 N5 C18 C23 -94.3(17) no . . . . C18 N5 C1 Au1 -7(3) no . . . . C18 N5 C1 N2 177.6(12) no . . . . C4 N5 C18 C19 -97.1(17) no . . . . C4 N5 C18 C23 81.6(17) no . . . . C18 N5 C4 C3 -176.9(12) no . . . . C41 N42 C43 C44 -0.3(18) no . . . . C43 N42 C41 Au41 -179.6(12) no . . . . C43 N42 C41 N45 0.7(17) no . . . . C41 N42 C46 C47 -84.4(18) no . . . . C41 N42 C46 C51 99.1(19) no . . . . C46 N42 C41 Au41 5(3) no . . . . C46 N42 C41 N45 -174.5(13) no . . . . C43 N42 C46 C47 101.1(19) no . . . . C43 N42 C46 C51 -75(2) no . . . . C46 N42 C43 C44 174.7(13) no . . . . C41 N45 C44 C43 0.7(18) no . . . . C44 N45 C41 Au41 179.5(13) no . . . . C44 N45 C41 N42 -0.8(17) no . . . . C41 N45 C58 C59 -97.6(17) no . . . . C41 N45 C58 C63 86.4(18) no . . . . C58 N45 C41 Au41 -0(3) no . . . . C58 N45 C41 N42 179.3(13) no . . . . C44 N45 C58 C59 83(2) no . . . . C44 N45 C58 C63 -93.4(19) no . . . . C58 N45 C44 C43 -179.4(14) no . . . . N2 C3 C4 N5 -0.3(16) no . . . . N2 C6 C7 C8 178.6(13) no . . . . N2 C6 C7 C12 -5(3) no . . . . N2 C6 C11 C10 179.0(14) no . . . . N2 C6 C11 C15 4(3) no . . . . C7 C6 C11 C10 -4(3) no . . . . C7 C6 C11 C15 -179.3(15) no . . . . C11 C6 C7 C8 1(3) no . . . . C11 C6 C7 C12 177.4(16) no . . . . C6 C7 C8 C9 -0(3) no . . . . C6 C7 C12 C13 150.5(15) no . . . . C6 C7 C12 C14 -88.0(18) no . . . . C8 C7 C12 C13 -34(3) no . . . . C8 C7 C12 C14 88(3) no . . . . C12 C7 C8 C9 -176.3(16) no . . . . C7 C8 C9 C10 2(3) no . . . . C8 C9 C10 C11 -5(3) no . . . . C9 C10 C11 C6 6(3) no . . . . C9 C10 C11 C15 -178.7(17) no . . . . C6 C11 C15 C16 -117.7(18) no . . . . C6 C11 C15 C17 118.0(18) no . . . . C10 C11 C15 C16 67(2) no . . . . C10 C11 C15 C17 -57(3) no . . . . N5 C18 C19 C20 179.8(12) no . . . . N5 C18 C19 C24 -1(3) no . . . . N5 C18 C23 C22 -179.0(12) no . . . . N5 C18 C23 C27 2(3) no . . . . C19 C18 C23 C22 -0(3) no . . . . C19 C18 C23 C27 -179.6(14) no . . . . C23 C18 C19 C20 1(3) no . . . . C23 C18 C19 C24 -179.7(14) no . . . . C18 C19 C20 C21 -3(3) no . . . . C18 C19 C24 C2 -124(2) no . . . . C18 C19 C24 C25 115(2) no . . . . C20 C19 C24 C2 56(3) no . . . . C20 C19 C24 C25 -66(3) no . . . . C24 C19 C20 C21 177.8(16) no . . . . C19 C20 C21 C22 4(3) no . . . . C20 C21 C22 C23 -3(3) no . . . . C21 C22 C23 C18 1(3) no . . . . C21 C22 C23 C27 -179.4(13) no . . . . C18 C23 C27 C28 -116.3(17) no . . . . C18 C23 C27 C29 121.4(17) no . . . . C22 C23 C27 C28 64.5(19) no . . . . C22 C23 C27 C29 -57.9(18) no . . . . N42 C43 C44 N45 -0.2(18) no . . . . N42 C46 C47 C48 179.8(13) no . . . . N42 C46 C47 C52 4(3) no . . . . N42 C46 C51 C50 -178.7(13) no . . . . N42 C46 C51 C55 -5(3) no . . . . C47 C46 C51 C50 5(3) no . . . . C47 C46 C51 C55 179.3(15) no . . . . C51 C46 C47 C48 -4(3) no . . . . C51 C46 C47 C52 -179.5(15) no . . . . C46 C47 C48 C49 -0(3) no . . . . C46 C47 C52 C53 -123.1(16) no . . . . C46 C47 C52 C54 114.2(16) no . . . . C48 C47 C52 C53 61.4(18) no . . . . C48 C47 C52 C54 -61.3(19) no . . . . C52 C47 C48 C49 175.3(14) no . . . . C47 C48 C49 C50 3(3) no . . . . C48 C49 C50 C51 -2(3) no . . . . C49 C50 C51 C46 -2(3) no . . . . C49 C50 C51 C55 -176.6(15) no . . . . C46 C51 C55 C56 143.5(17) no . . . . C46 C51 C55 C57 -93(2) no . . . . C50 C51 C55 C56 -43(3) no . . . . C50 C51 C55 C57 81(3) no . . . . N45 C58 C59 C60 -175.9(11) no . . . . N45 C58 C59 C64 5(2) no . . . . N45 C58 C63 C62 178.5(13) no . . . . N45 C58 C63 C67 -5(3) no . . . . C59 C58 C63 C62 3(3) no . . . . C59 C58 C63 C67 179.9(14) no . . . . C63 C58 C59 C60 -0(3) no . . . . C63 C58 C59 C64 -179.0(15) no . . . . C58 C59 C60 C61 -2(3) no . . . . C58 C59 C64 C65 -117.0(15) no . . . . C58 C59 C64 C66 122.8(15) no . . . . C60 C59 C64 C65 64.4(18) no . . . . C60 C59 C64 C66 -55.9(18) no . . . . C64 C59 C60 C61 176.6(13) no . . . . C59 C60 C61 C62 2(3) no . . . . C60 C61 C62 C63 1(3) no . . . . C61 C62 C63 C58 -3(3) no . . . . C61 C62 C63 C67 179.7(17) no . . . . C58 C63 C67 C68 116(2) no . . . . C58 C63 C67 C69 -122(2) no . . . . C62 C63 C67 C68 -67(3) no . . . . C62 C63 C67 C69 55(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Au1 C6 3.31(2) no . . Au1 C18 3.430(14) no . . Au1 C36 3.368(16) no . . Au41 C46 3.300(19) no . . Au41 C58 3.424(15) no . . Au41 C76 3.31(2) no . . O31 C34 2.868(18) no . . O31 C36 2.87(3) no . . O32 C17 3.59(3) no . . O71 C74 2.86(3) no . . O71 C76 2.85(3) no . . N2 C12 2.84(2) no . . N2 C14 3.47(2) no . . N2 C15 2.95(3) no . . N2 C18 3.56(3) no . . N5 C6 3.56(3) no . . N5 C24 2.89(3) no . . N5 C27 2.88(3) no . . N42 C52 2.918(19) no . . N42 C55 2.88(3) no . . N42 C58 3.56(3) no . . N45 C46 3.54(2) no . . N45 C64 2.88(2) no . . N45 C67 2.88(3) no . . C1 C7 3.39(3) no . . C1 C11 3.24(3) no . . C1 C12 3.56(3) no . . C1 C15 3.42(3) no . . C1 C19 3.26(3) no . . C1 C23 3.31(3) no . . C1 C24 3.44(3) no . . C1 C27 3.54(3) no . . C2 C20 3.04(4) no . . C3 C7 3.30(2) no . . C3 C11 3.46(2) no . . C3 C12 3.35(2) no . . C4 C19 3.41(4) no . . C4 C23 3.29(3) no . . C4 C27 3.43(3) no . . C6 C9 2.78(3) no . . C6 C14 3.33(3) no . . C7 C10 2.80(3) no . . C8 C11 2.78(3) no . . C8 C13 2.98(3) no . . C8 C14 3.34(3) no . . C10 C16 3.14(3) no . . C10 C17 3.05(4) no . . C18 C21 2.79(3) no . . C18 C25 3.53(3) no . . C18 C28 3.57(3) no . . C19 C22 2.85(3) no . . C20 C23 2.76(3) no . . C20 C25 3.09(4) no . . C22 C28 3.10(3) no . . C22 C29 3.05(3) no . . C41 C47 3.25(2) no . . C41 C51 3.34(3) no . . C41 C52 3.39(2) no . . C41 C55 3.58(4) no . . C41 C59 3.339(19) no . . C41 C63 3.28(3) no . . C41 C64 3.533(19) no . . C41 C67 3.40(3) no . . C43 C47 3.471(19) no . . C43 C51 3.28(3) no . . C43 C55 3.38(3) no . . C44 C46 3.58(3) no . . C44 C59 3.35(3) no . . C44 C63 3.45(4) no . . C44 C64 3.47(3) no . . C46 C49 2.83(3) no . . C46 C57 3.35(3) no . . C47 C50 2.80(3) no . . C48 C51 2.82(3) no . . C48 C53 3.11(3) no . . C48 C54 3.10(3) no . . C50 C56 2.99(3) no . . C50 C57 3.27(3) no . . C58 C61 2.74(3) no . . C58 C65 3.59(3) no . . C58 C68 3.51(4) no . . C58 C69 3.59(4) no . . C59 C62 2.79(4) no . . C60 C63 2.77(3) no . . C60 C65 3.10(4) no . . C60 C66 3.10(4) no . . C62 C68 3.13(4) no . . C62 C69 3.03(3) no . . O31 C22 3.27(3) no . 2_556 O31 C43 3.16(3) no . 2_666 O32 C43 3.47(3) no . 2_666 O71 C3 3.17(3) no . 2_667 O71 C60 3.363(19) no . 2_677 O72 C3 3.51(3) no . 2_667 O81 C57 2.43(4) no . 2_666 O81 C61 3.14(4) no . 1_544 O81 C62 3.42(5) no . 1_544 O81 C64 3.11(4) no . 2_666 O81 C66 2.22(5) no . 2_666 C3 O71 3.17(3) no . 2_667 C3 O72 3.51(3) no . 2_667 C13 C54 3.56(3) no . 2_667 C17 C56 3.56(3) no . 2_666 C22 O31 3.27(3) no . 2_556 C43 O31 3.16(3) no . 2_666 C43 O32 3.47(3) no . 2_666 C54 C13 3.56(3) no . 2_667 C56 C17 3.56(3) no . 2_666 C57 O81 2.43(4) no . 2_666 C60 O71 3.363(19) no . 2_677 C61 O81 3.14(4) no . 1_566 C62 O81 3.42(5) no . 1_566 C64 O81 3.11(4) no . 2_666 C66 O81 2.22(5) no . 2_666 Au1 H2A 3.2994 no . . Au1 H14A 3.0476 no . . Au1 H15 3.4124 no . . Au1 H17B 2.8671 no . . Au1 H24 3.5908 no . . Au1 H36A 3.2042 no . . Au1 H36B 2.9009 no . . Au41 H52 3.4922 no . . Au41 H54B 2.8072 no . . Au41 H57A 3.0773 no . . Au41 H67 3.5720 no . . Au41 H69C 3.2980 no . . Au41 H76A 3.1349 no . . Au41 H76B 2.8422 no . . O31 H17B 3.3057 no . . O31 H34A 2.5115 no . . O31 H34B 3.2155 no . . O31 H36A 3.2124 no . . O31 H36B 2.5177 no . . O32 H17B 2.6943 no . . O32 H34A 2.6462 no . . O32 H34B 2.6506 no . . O32 H34C 3.2745 no . . O32 H35A 2.4952 no . . O32 H35B 2.4903 no . . O32 H35C 3.1751 no . . O32 H36A 2.6505 no . . O32 H36B 2.6497 no . . O32 H36C 3.2727 no . . O71 H54B 3.3105 no . . O71 H74A 2.5127 no . . O71 H74B 3.2158 no . . O71 H76A 3.1923 no . . O71 H76B 2.5046 no . . O72 H54B 2.7814 no . . O72 H74A 2.6108 no . . O72 H74B 2.6040 no . . O72 H74C 3.2445 no . . O72 H75A 2.5143 no . . O72 H75B 2.5157 no . . O72 H75C 3.1867 no . . O72 H76A 2.6453 no . . O72 H76B 2.6463 no . . O72 H76C 3.2695 no . . N2 H4 3.1334 no . . N2 H12 2.4279 no . . N2 H14A 3.0372 no . . N2 H15 2.4713 no . . N2 H24 3.4565 no . . N2 H27 3.4443 no . . N5 H3 3.1551 no . . N5 H15 3.4634 no . . N5 H24 2.4170 no . . N5 H27 2.3980 no . . N42 H44 3.0987 no . . N42 H52 2.4196 no . . N42 H55 2.4465 no . . N42 H57A 3.2016 no . . N42 H64 3.4121 no . . N42 H67 3.4041 no . . N45 H43 3.1239 no . . N45 H52 3.4616 no . . N45 H55 3.5712 no . . N45 H64 2.3743 no . . N45 H67 2.3840 no . . C1 H3 3.2127 no . . C1 H4 3.1932 no . . C1 H12 3.1767 no . . C1 H14A 2.8742 no . . C1 H15 2.7551 no . . C1 H24 2.7732 no . . C1 H27 2.8888 no . . C2 H20 2.8410 no . . C2 H25A 2.6835 no . . C2 H25B 3.3251 no . . C2 H25C 2.6401 no . . C3 H12 2.5853 no . . C3 H15 3.1760 no . . C3 H27 3.4096 no . . C4 H12 3.3497 no . . C4 H24 3.0559 no . . C4 H27 2.7959 no . . C4 H28C 3.5387 no . . C6 H3 2.8797 no . . C6 H8 3.2411 no . . C6 H10 3.2015 no . . C6 H12 2.6189 no . . C6 H14A 3.0975 no . . C6 H15 2.6356 no . . C6 H16C 3.5098 no . . C6 H17B 3.5083 no . . C6 H36A 3.3246 no . . C7 H3 3.4383 no . . C7 H9 3.3248 no . . C7 H13A 2.7506 no . . C7 H13B 2.7379 no . . C7 H13C 3.3680 no . . C7 H14A 2.6655 no . . C7 H14B 2.6828 no . . C7 H14C 3.3144 no . . C7 H36A 3.1872 no . . C8 H10 3.2283 no . . C8 H12 3.2950 no . . C8 H13A 2.7630 no . . C8 H13B 3.0905 no . . C8 H14B 3.1379 no . . C8 H36A 3.0737 no . . C9 H36A 3.1819 no . . C10 H8 3.2249 no . . C10 H15 3.3394 no . . C10 H16A 2.8712 no . . C10 H16C 3.3917 no . . C10 H17A 2.7604 no . . C10 H17B 3.2826 no . . C10 H35B 3.5151 no . . C10 H36A 3.2933 no . . C11 H9 3.3083 no . . C11 H16A 2.7466 no . . C11 H16B 3.3901 no . . C11 H16C 2.7088 no . . C11 H17A 2.7198 no . . C11 H17B 2.7054 no . . C11 H17C 3.3753 no . . C11 H36A 3.4476 no . . C12 H3 3.5132 no . . C12 H8 2.7041 no . . C13 H8 2.6636 no . . C13 H14A 3.3427 no . . C13 H14B 2.6767 no . . C13 H14C 2.6326 no . . C14 H8 3.3952 no . . C14 H13A 2.6897 no . . C14 H13B 3.3307 no . . C14 H13C 2.6504 no . . C14 H27 3.4513 no . . C14 H36A 3.5201 no . . C14 H36B 3.3672 no . . C15 H10 2.6477 no . . C16 H10 2.9954 no . . C16 H17A 2.7555 no . . C16 H17B 3.3915 no . . C16 H17C 2.7267 no . . C17 H10 2.8321 no . . C17 H16A 2.7548 no . . C17 H16B 2.7429 no . . C17 H16C 3.3851 no . . C18 H2A 3.5761 no . . C18 H4 2.8446 no . . C18 H20 3.2402 no . . C18 H22 3.2598 no . . C18 H24 2.6273 no . . C18 H25B 3.4219 no . . C18 H27 2.5944 no . . C18 H28C 3.4773 no . . C18 H29B 3.5491 no . . C19 H2A 2.6876 no . . C19 H2B 2.7090 no . . C19 H2C 3.3479 no . . C19 H21 3.3440 no . . C19 H25A 2.6350 no . . C19 H25B 2.6464 no . . C19 H25C 3.3067 no . . C20 H2A 3.2649 no . . C20 H2B 2.7630 no . . C20 H22 3.2839 no . . C20 H24 3.3471 no . . C20 H25A 2.7815 no . . C20 H25B 3.3756 no . . C22 H20 3.2674 no . . C22 H27 3.3542 no . . C22 H28A 2.8143 no . . C22 H28C 3.3793 no . . C22 H29A 2.7535 no . . C22 H29B 3.3129 no . . C23 H4 3.4446 no . . C23 H21 3.2985 no . . C23 H28A 2.7432 no . . C23 H28B 3.3879 no . . C23 H28C 2.7215 no . . C23 H29A 2.7414 no . . C23 H29B 2.7340 no . . C23 H29C 3.3887 no . . C24 H20 2.6817 no . . C25 H2A 3.3181 no . . C25 H2B 2.6703 no . . C25 H2C 2.6715 no . . C25 H20 2.9873 no . . C27 H22 2.6729 no . . C28 H22 2.9661 no . . C28 H29A 2.7360 no . . C28 H29B 3.3845 no . . C28 H29C 2.7054 no . . C29 H14A 3.5750 no . . C29 H22 2.8651 no . . C29 H28A 2.7361 no . . C29 H28B 2.7118 no . . C29 H28C 3.3818 no . . C34 H35A 2.7141 no . . C34 H35B 3.3863 no . . C34 H35C 2.7538 no . . C34 H36A 3.3593 no . . C34 H36B 2.7104 no . . C34 H36C 2.6758 no . . C35 H34A 3.3828 no . . C35 H34B 2.6779 no . . C35 H34C 2.7935 no . . C35 H36A 2.7051 no . . C35 H36B 3.3901 no . . C35 H36C 2.7952 no . . C36 H14A 3.4497 no . . C36 H14B 3.3230 no . . C36 H34A 2.7197 no . . C36 H34B 3.3562 no . . C36 H34C 2.6739 no . . C36 H35A 3.3899 no . . C36 H35B 2.7494 no . . C36 H35C 2.7550 no . . C41 H43 3.1899 no . . C41 H44 3.1687 no . . C41 H52 2.7369 no . . C41 H54B 3.5301 no . . C41 H55 3.1430 no . . C41 H57A 3.0558 no . . C41 H64 2.8595 no . . C41 H67 2.7041 no . . C43 H52 3.1065 no . . C43 H55 2.6234 no . . C43 H64 3.4222 no . . C43 H67 3.5966 no . . C44 H55 3.3130 no . . C44 H64 2.8277 no . . C44 H65C 3.5447 no . . C44 H67 3.0393 no . . C46 H43 2.8788 no . . C46 H48 3.2721 no . . C46 H50 3.2162 no . . C46 H52 2.6362 no . . C46 H54B 3.4998 no . . C46 H55 2.5953 no . . C46 H57A 3.1430 no . . C46 H76A 3.2248 no . . C47 H49 3.3559 no . . C47 H53A 2.7276 no . . C47 H53B 2.7380 no . . C47 H53C 3.3776 no . . C47 H54A 2.7084 no . . C47 H54B 2.7040 no . . C47 H54C 3.3529 no . . C47 H76A 3.4243 no . . C48 H50 3.2482 no . . C48 H52 3.3473 no . . C48 H53A 3.3747 no . . C48 H53B 2.8342 no . . C48 H54A 2.8164 no . . C48 H54B 3.3669 no . . C48 H75B 3.4384 no . . C48 H76A 3.3238 no . . C49 H75B 3.5785 no . . C49 H76A 3.0874 no . . C50 H48 3.2505 no . . C50 H55 3.3353 no . . C50 H56A 2.7329 no . . C50 H56B 3.1491 no . . C50 H57A 3.5848 no . . C50 H57B 3.0251 no . . C50 H76A 2.9254 no . . C51 H43 3.4262 no . . C51 H49 3.3743 no . . C51 H56A 2.7416 no . . C51 H56B 2.7197 no . . C51 H56C 3.3637 no . . C51 H57A 2.6826 no . . C51 H57B 2.7043 no . . C51 H57C 3.3489 no . . C51 H76A 3.0650 no . . C52 H48 2.6735 no . . C53 H48 2.9169 no . . C53 H54A 2.7099 no . . C53 H54B 3.3575 no . . C53 H54C 2.6608 no . . C54 H48 2.9679 no . . C54 H53A 3.3484 no . . C54 H53B 2.7212 no . . C54 H53C 2.6724 no . . C55 H43 3.5434 no . . C55 H50 2.6841 no . . C56 H50 2.6981 no . . C56 H57A 3.3968 no . . C56 H57B 2.7786 no . . C56 H57C 2.7321 no . . C57 H50 3.2659 no . . C57 H56A 2.7522 no . . C57 H56B 3.4054 no . . C57 H56C 2.7389 no . . C57 H64 3.5232 no . . C57 H76A 3.3253 no . . C57 H76B 3.1955 no . . C58 H44 2.9081 no . . C58 H60 3.2263 no . . C58 H62 3.2010 no . . C58 H64 2.6132 no . . C58 H65C 3.4747 no . . C58 H67 2.5577 no . . C58 H68B 3.4116 no . . C58 H69C 3.5243 no . . C59 H44 3.5115 no . . C59 H61 3.2943 no . . C59 H65A 2.7140 no . . C59 H65B 3.3445 no . . C59 H65C 2.6639 no . . C59 H66A 2.7355 no . . C59 H66B 2.7275 no . . C59 H66C 3.3593 no . . C60 H62 3.2190 no . . C60 H64 3.3330 no . . C60 H65A 2.8477 no . . C60 H65C 3.3298 no . . C60 H66A 2.8413 no . . C60 H66B 3.3369 no . . C62 H60 3.2135 no . . C62 H67 3.3381 no . . C62 H68A 2.8482 no . . C62 H68B 3.3987 no . . C62 H69A 2.7447 no . . C62 H69C 3.2559 no . . C63 H61 3.2728 no . . C63 H68A 2.6786 no . . C63 H68B 2.6695 no . . C63 H68C 3.3312 no . . C63 H69A 2.7102 no . . C63 H69B 3.3604 no . . C63 H69C 2.7060 no . . C64 H60 2.6819 no . . C65 H60 2.9544 no . . C65 H66A 2.6512 no . . C65 H66B 3.3375 no . . C65 H66C 2.6455 no . . C66 H60 2.9401 no . . C66 H65A 2.6682 no . . C66 H65B 2.6576 no . . C66 H65C 3.3262 no . . C67 H62 2.6847 no . . C68 H62 3.0240 no . . C68 H69A 2.7740 no . . C68 H69B 2.7662 no . . C68 H69C 3.4107 no . . C69 H62 2.8333 no . . C69 H68A 2.7580 no . . C69 H68B 3.4200 no . . C69 H68C 2.7593 no . . C74 H75A 2.6583 no . . C74 H75B 3.3564 no . . C74 H75C 2.7255 no . . C74 H76A 3.4116 no . . C74 H76B 2.7992 no . . C74 H76C 2.7653 no . . C75 H74A 3.3558 no . . C75 H74B 2.6333 no . . C75 H74C 2.7484 no . . C75 H76A 2.7013 no . . C75 H76B 3.3915 no . . C75 H76C 2.7864 no . . C76 H57A 3.1878 no . . C76 H57B 3.1528 no . . C76 H74A 2.8008 no . . C76 H74B 3.4134 no . . C76 H74C 2.7597 no . . C76 H75A 3.3935 no . . C76 H75B 2.7305 no . . C76 H75C 2.7550 no . . H2A H20 3.2184 no . . H2A H24 2.3745 no . . H2A H25A 3.5678 no . . H2A H25C 3.5362 no . . H2B H20 2.2830 no . . H2B H24 2.8702 no . . H2B H25A 2.5066 no . . H2B H25B 3.5752 no . . H2B H25C 2.9210 no . . H2C H24 2.3639 no . . H2C H25A 2.9874 no . . H2C H25B 3.5552 no . . H2C H25C 2.4612 no . . H3 H4 2.4798 no . . H3 H12 2.7480 no . . H4 H24 3.4867 no . . H4 H25B 3.4732 no . . H4 H27 3.1376 no . . H4 H28C 3.1711 no . . H8 H9 2.3504 no . . H8 H12 3.5758 no . . H8 H13A 2.1700 no . . H8 H13B 2.8257 no . . H8 H13C 3.5874 no . . H8 H14B 3.0248 no . . H8 H36A 3.4903 no . . H9 H10 2.3387 no . . H10 H15 3.5907 no . . H10 H16A 2.4903 no . . H10 H16C 3.4478 no . . H10 H17A 2.2758 no . . H10 H17B 3.2359 no . . H10 H35B 3.3245 no . . H12 H13A 2.8943 no . . H12 H13B 2.3992 no . . H12 H13C 2.3943 no . . H12 H14A 2.3414 no . . H12 H14B 2.8474 no . . H12 H14C 2.3386 no . . H12 H27 3.1404 no . . H13A H14A 3.5963 no . . H13A H14B 2.5127 no . . H13A H14C 2.9383 no . . H13B H14B 3.5747 no . . H13B H14C 3.5222 no . . H13C H14A 3.5461 no . . H13C H14B 2.9441 no . . H13C H14C 2.4235 no . . H14A H27 2.9921 no . . H14A H29B 3.0628 no . . H14A H29C 3.5171 no . . H14A H36A 3.2003 no . . H14A H36B 2.8494 no . . H14B H36A 3.0949 no . . H14B H36B 2.9832 no . . H14B H36C 3.3429 no . . H14C H27 3.2219 no . . H14C H29B 3.4509 no . . H14C H29C 3.1502 no . . H15 H16A 2.8836 no . . H15 H16B 2.3825 no . . H15 H16C 2.3843 no . . H15 H17A 2.8576 no . . H15 H17B 2.3463 no . . H15 H17C 2.3572 no . . H15 H24 2.7649 no . . H16A H17A 2.5994 no . . H16A H17C 3.0212 no . . H16B H17A 3.0461 no . . H16B H17C 2.5555 no . . H17A H35B 3.2432 no . . H17B H35B 3.3466 no . . H20 H21 2.3738 no . . H20 H25A 2.4434 no . . H20 H25B 3.4703 no . . H21 H22 2.3527 no . . H22 H28A 2.4292 no . . H22 H28C 3.4283 no . . H22 H29A 2.2988 no . . H22 H29B 3.2924 no . . H24 H25A 2.8413 no . . H24 H25B 2.3230 no . . H24 H25C 2.3460 no . . H27 H28A 2.8881 no . . H27 H28B 2.3896 no . . H27 H28C 2.3899 no . . H27 H29A 2.8775 no . . H27 H29B 2.3748 no . . H27 H29C 2.3791 no . . H28A H29A 2.5718 no . . H28A H29C 2.9994 no . . H28B H29A 3.0085 no . . H28B H29C 2.5129 no . . H28C H29C 3.5950 no . . H34A H35A 3.5770 no . . H34A H36B 2.5542 no . . H34A H36C 2.9856 no . . H34B H35A 2.4800 no . . H34B H35B 3.5732 no . . H34B H35C 2.9625 no . . H34B H36C 3.5617 no . . H34C H35A 3.0759 no . . H34C H35C 2.6469 no . . H34C H36A 3.5661 no . . H34C H36B 2.9689 no . . H34C H36C 2.4679 no . . H35B H36A 2.5365 no . . H35B H36C 3.1037 no . . H35C H36A 2.9769 no . . H35C H36C 2.6396 no . . H43 H44 2.4325 no . . H43 H52 3.5522 no . . H43 H55 2.8204 no . . H44 H64 3.1859 no . . H44 H65C 3.1925 no . . H44 H67 3.4775 no . . H44 H68B 3.4827 no . . H48 H49 2.3760 no . . H48 H53A 3.3420 no . . H48 H53B 2.3748 no . . H48 H54A 2.4330 no . . H48 H54B 3.4203 no . . H48 H75B 3.3963 no . . H49 H50 2.3699 no . . H49 H76A 3.5500 no . . H50 H55 3.5964 no . . H50 H56A 2.1532 no . . H50 H56B 2.9561 no . . H50 H56C 3.5909 no . . H50 H57B 2.8363 no . . H50 H76A 3.3254 no . . H52 H53A 2.3815 no . . H52 H53B 2.8861 no . . H52 H53C 2.3913 no . . H52 H54A 2.8506 no . . H52 H54B 2.3389 no . . H52 H54C 2.3479 no . . H52 H67 2.8131 no . . H53A H54C 3.5455 no . . H53B H54A 2.5598 no . . H53B H54C 2.9742 no . . H53C H54A 2.9738 no . . H53C H54B 3.5632 no . . H53C H54C 2.4546 no . . H54A H75B 3.3281 no . . H54B H75B 3.5217 no . . H55 H56A 2.8647 no . . H55 H56B 2.3644 no . . H55 H56C 2.3561 no . . H55 H57A 2.3896 no . . H55 H57B 2.8961 no . . H55 H57C 2.4073 no . . H55 H64 3.0434 no . . H56A H57B 2.6116 no . . H56A H57C 3.0099 no . . H56C H57B 3.0601 no . . H56C H57C 2.5472 no . . H57A H64 3.0803 no . . H57A H66B 3.1371 no . . H57A H66C 3.5136 no . . H57A H76A 2.9690 no . . H57A H76B 2.6085 no . . H57A H76C 3.5619 no . . H57B H76A 2.9390 no . . H57B H76B 2.8988 no . . H57B H76C 3.0863 no . . H57C H64 3.3422 no . . H57C H66B 3.5199 no . . H57C H66C 3.1550 no . . H60 H61 2.3335 no . . H60 H65A 2.4345 no . . H60 H65C 3.3577 no . . H60 H66A 2.4115 no . . H60 H66B 3.3412 no . . H61 H62 2.3004 no . . H62 H68A 2.5040 no . . H62 H68B 3.4880 no . . H62 H69A 2.2709 no . . H62 H69C 3.2210 no . . H64 H65A 2.8954 no . . H64 H65B 2.3907 no . . H64 H65C 2.4091 no . . H64 H66A 2.8513 no . . H64 H66B 2.3579 no . . H64 H66C 2.3353 no . . H65A H66A 2.4683 no . . H65A H66B 3.5701 no . . H65A H66C 2.9381 no . . H65B H66A 2.9306 no . . H65B H66B 3.5594 no . . H65B H66C 2.4509 no . . H65C H66A 3.5479 no . . H65C H66C 3.5385 no . . H67 H68A 2.8768 no . . H67 H68B 2.3767 no . . H67 H68C 2.3794 no . . H67 H69A 2.9144 no . . H67 H69B 2.4282 no . . H67 H69C 2.4186 no . . H68A H69A 2.5979 no . . H68A H69B 3.0415 no . . H68C H69A 3.0550 no . . H68C H69B 2.5909 no . . H74A H75A 3.5317 no . . H74A H76B 2.6645 no . . H74A H76C 3.0788 no . . H74B H75A 2.4085 no . . H74B H75B 3.5256 no . . H74B H75C 2.9361 no . . H74C H75A 3.0067 no . . H74C H75C 2.6039 no . . H74C H76B 3.0679 no . . H74C H76C 2.5837 no . . H75A H76A 3.5957 no . . H75B H76A 2.5140 no . . H75B H76B 3.6000 no . . H75B H76C 3.0736 no . . H75C H76A 2.9829 no . . H75C H76C 2.6315 no . . Au1 H22 3.1564 no . 2_556 Au1 H29A 3.0492 no . 2_556 Au41 H60 3.3013 no . 2_677 Au41 H66A 3.1069 no . 2_677 O31 H22 2.3170 no . 2_556 O31 H28A 3.0027 no . 2_556 O31 H29A 2.6900 no . 2_556 O31 H43 2.2129 no . 2_666 O32 H22 3.5898 no . 2_556 O32 H43 2.6117 no . 2_666 O32 H56B 3.0548 no . 2_666 O71 H3 2.2258 no . 2_667 O71 H60 2.4196 no . 2_677 O71 H65A 3.0376 no . 2_677 O71 H66A 2.7000 no . 2_677 O72 H3 2.6666 no . 2_667 O72 H13B 3.1563 no . 2_667 O81 H57A 2.2926 no . 2_666 O81 H57B 2.9713 no . 2_666 O81 H57C 1.8017 no . 2_666 O81 H61 2.8973 no . 1_544 O81 H62 3.3678 no . 1_544 O81 H64 2.8906 no . 2_666 O81 H66A 3.0060 no . 2_666 O81 H66B 2.0542 no . 2_666 O81 H66C 1.6572 no . 2_666 O82 H2B 3.5007 no . 1_565 O82 H14C 3.5643 no . 2_566 O82 H20 3.5355 no . 1_565 O82 H44 3.4135 no . 2_676 O82 H65C 3.5343 no . 2_676 O82 H68B 3.4347 no . 2_676 C2 H16B 3.5399 no . 2_656 C2 H25C 3.4318 no . 2_656 C2 H44 3.5806 no . 2_666 C2 H65C 3.3897 no . 2_666 C3 H65A 3.1446 no . 1_545 C3 H65B 3.3860 no . 1_545 C4 H65B 3.2898 no . 1_545 C4 H66C 3.4508 no . 1_545 C6 H74B 3.1848 no . 2_667 C7 H74B 3.5288 no . 2_667 C7 H75A 3.1692 no . 2_667 C8 H8 3.0174 no . 2_566 C8 H36C 3.5582 no . 2_566 C8 H74B 3.5123 no . 2_667 C8 H75A 2.7437 no . 2_667 C9 H8 3.4089 no . 2_566 C9 H13A 3.1792 no . 2_566 C9 H14B 3.3647 no . 2_566 C9 H74B 3.2618 no . 2_667 C9 H75A 3.1106 no . 2_667 C10 H74B 2.9555 no . 2_667 C11 H74B 2.8865 no . 2_667 C13 H9 3.5087 no . 2_566 C13 H35C 3.1712 no . 2_566 C13 H54A 3.0737 no . 2_667 C13 H54B 3.5606 no . 2_667 C13 H54C 3.4838 no . 2_667 C13 H75A 3.5330 no . 2_667 C14 H9 3.4083 no . 2_566 C16 H65A 3.3740 no . 1_545 C16 H65C 3.4395 no . 1_545 C16 H74A 3.4354 no . 2_667 C16 H74B 3.1629 no . 2_667 C17 H25A 3.5337 no . 2_656 C17 H25C 3.4568 no . 2_656 C17 H56B 2.9647 no . 2_666 C17 H56C 3.2473 no . 2_666 C20 H29B 3.4486 no . 2_556 C21 H29B 3.0806 no . 2_556 C21 H36B 3.2321 no . 2_556 C22 H29B 3.1012 no . 2_556 C22 H34A 3.1676 no . 2_556 C22 H36B 3.3142 no . 2_556 C23 H29B 3.5483 no . 2_556 C25 H2C 3.4230 no . 2_656 C25 H17C 2.9757 no . 2_656 C25 H65B 3.4252 no . 1_545 C28 H43 3.5660 no . 1_445 C28 H52 3.5419 no . 1_445 C28 H53A 3.1469 no . 1_445 C28 H53C 3.5533 no . 1_445 C29 H44 3.4290 no . 1_445 C34 H22 3.4617 no . 2_556 C34 H48 3.4048 no . 1_454 C34 H49 3.1460 no . 1_454 C34 H53A 2.9971 no . 2_666 C34 H75B 3.5148 no . 1_454 C35 H13A 3.4904 no . 2_566 C35 H48 3.5340 no . 1_454 C35 H56B 3.1811 no . 2_666 C36 H8 3.4682 no . 2_566 C36 H21 3.4244 no . 2_556 C36 H22 3.5811 no . 2_556 C43 H28A 3.1885 no . 1_665 C43 H28B 3.3310 no . 1_665 C44 H2A 3.5993 no . 2_666 C44 H28B 3.2875 no . 1_665 C44 H29C 3.3364 no . 1_665 C46 H34B 3.3695 no . 2_666 C47 H34B 3.0246 no . 2_666 C48 H34B 3.1184 no . 2_666 C48 H34C 3.3600 no . 1_656 C48 H48 3.4836 no . 2_767 C48 H49 3.5838 no . 2_767 C49 H34B 3.5256 no . 1_656 C49 H34B 3.5757 no . 2_666 C49 H34C 3.2110 no . 1_656 C49 H35A 3.3282 no . 2_666 C49 H48 3.3141 no . 2_767 C49 H53B 3.1814 no . 2_767 C50 H35A 2.9234 no . 2_666 C51 H35A 3.2239 no . 2_666 C53 H28A 3.3465 no . 1_665 C53 H28C 3.3764 no . 1_665 C53 H34B 3.1957 no . 2_666 C53 H49 3.1997 no . 2_767 C54 H13B 2.9599 no . 2_667 C54 H13C 3.2655 no . 2_667 C54 H68A 3.4898 no . 2_777 C54 H68C 3.4780 no . 2_777 C56 H17A 3.1739 no . 2_666 C56 H17B 3.5056 no . 2_666 C56 H17C 3.4196 no . 2_666 C56 H35A 3.4196 no . 2_666 C59 H66B 3.5469 no . 2_677 C60 H66B 3.1384 no . 2_677 C60 H74A 3.2374 no . 2_677 C60 H76B 3.3256 no . 2_677 C61 H66B 3.1130 no . 2_677 C61 H76B 3.2615 no . 2_677 C62 H66B 3.4990 no . 2_677 C65 H3 3.5558 no . 1_565 C65 H16C 3.1707 no . 1_565 C66 H4 3.5134 no . 1_565 C68 H13C 3.5726 no . 1_665 C68 H28B 3.3764 no . 1_665 C68 H54C 2.9781 no . 2_777 C68 H69B 3.5332 no . 2_777 C69 H28C 3.5496 no . 2_667 C69 H53C 3.5742 no . 2_777 C69 H68C 3.5349 no . 2_777 C74 H16C 2.9340 no . 2_667 C74 H60 3.4477 no . 2_677 C75 H13B 3.2964 no . 2_667 C75 H34C 3.2717 no . 1_656 C75 H36C 3.0922 no . 1_656 C76 H60 3.5556 no . 2_677 C76 H61 3.4367 no . 2_677 H2A C44 3.5993 no . 2_666 H2A H29A 3.4972 no . 2_556 H2A H43 3.5867 no . 2_666 H2A H44 2.9776 no . 2_666 H2B O82 3.5007 no . 1_545 H2B H16B 2.8224 no . 2_656 H2B H44 3.3605 no . 2_666 H2B H65C 2.9472 no . 2_666 H2C C25 3.4230 no . 2_656 H2C H2C 3.1542 no . 2_656 H2C H16B 3.4704 no . 2_656 H2C H25C 2.5049 no . 2_656 H2C H65B 3.3832 no . 2_666 H2C H65C 3.1028 no . 2_666 H3 O71 2.2258 no . 2_667 H3 O72 2.6666 no . 2_667 H3 C65 3.5558 no . 1_545 H3 H65A 2.8274 no . 1_545 H3 H65B 3.4574 no . 1_545 H3 H66A 3.0970 no . 1_545 H3 H74A 3.5588 no . 2_667 H3 H74B 3.5871 no . 2_667 H4 C66 3.5134 no . 1_545 H4 H65B 3.2758 no . 1_545 H4 H66A 3.3522 no . 1_545 H4 H66C 2.8086 no . 1_545 H4 H69A 3.5564 no . 2_667 H4 H69C 3.1831 no . 2_667 H8 C8 3.0174 no . 2_566 H8 C9 3.4089 no . 2_566 H8 C36 3.4682 no . 2_566 H8 H8 2.4893 no . 2_566 H8 H9 3.2792 no . 2_566 H8 H13A 3.5727 no . 2_566 H8 H14B 3.3588 no . 2_566 H8 H36A 3.1916 no . 2_566 H8 H36C 2.8540 no . 2_566 H8 H75A 2.8064 no . 2_667 H9 C13 3.5087 no . 2_566 H9 C14 3.4083 no . 2_566 H9 H8 3.2792 no . 2_566 H9 H13A 2.6816 no . 2_566 H9 H14B 2.5408 no . 2_566 H9 H75A 3.3794 no . 2_667 H10 H74B 3.3687 no . 2_667 H13A C9 3.1792 no . 2_566 H13A C35 3.4904 no . 2_566 H13A H8 3.5727 no . 2_566 H13A H9 2.6816 no . 2_566 H13A H35B 3.2326 no . 2_566 H13A H35C 2.9092 no . 2_566 H13A H36A 3.3619 no . 2_566 H13A H36C 3.2414 no . 2_566 H13B O72 3.1563 no . 2_667 H13B C54 2.9599 no . 2_667 H13B C75 3.2964 no . 2_667 H13B H35C 2.8123 no . 2_566 H13B H36C 3.4079 no . 2_566 H13B H54A 2.4247 no . 2_667 H13B H54B 2.8621 no . 2_667 H13B H54C 3.1343 no . 2_667 H13B H75A 2.8316 no . 2_667 H13B H75B 2.9665 no . 2_667 H13C C54 3.2655 no . 2_667 H13C C68 3.5726 no . 1_445 H13C H35C 3.2776 no . 2_566 H13C H54A 2.8659 no . 2_667 H13C H54B 3.4674 no . 2_667 H13C H54C 2.9587 no . 2_667 H13C H68A 3.1912 no . 1_445 H13C H68B 3.3677 no . 1_445 H13C H68C 3.5827 no . 1_445 H14A H21 3.3246 no . 2_556 H14B C9 3.3647 no . 2_566 H14B H8 3.3588 no . 2_566 H14B H9 2.5408 no . 2_566 H14B H21 3.4206 no . 2_556 H14C O82 3.5643 no . 2_566 H14C H68B 3.2867 no . 1_445 H15 H65A 3.4404 no . 1_545 H15 H65B 3.4396 no . 1_545 H16A H74A 3.5949 no . 2_667 H16A H74B 3.1149 no . 2_667 H16B C2 3.5399 no . 2_656 H16B H2B 2.8224 no . 2_656 H16B H2C 3.4704 no . 2_656 H16B H25A 2.9370 no . 2_656 H16B H25C 3.4857 no . 2_656 H16B H65A 3.4603 no . 1_545 H16B H65C 3.0680 no . 1_545 H16C C65 3.1707 no . 1_545 H16C C74 2.9340 no . 2_667 H16C H65A 2.5980 no . 1_545 H16C H65B 3.5339 no . 1_545 H16C H65C 2.9526 no . 1_545 H16C H74A 2.5297 no . 2_667 H16C H74B 2.5431 no . 2_667 H16C H74C 3.3407 no . 2_667 H17A C56 3.1739 no . 2_666 H17A H56B 2.5619 no . 2_666 H17A H56C 2.9280 no . 2_666 H17B C56 3.5056 no . 2_666 H17B H56B 2.7783 no . 2_666 H17B H56C 3.4143 no . 2_666 H17C C25 2.9757 no . 2_656 H17C C56 3.4196 no . 2_666 H17C H25A 2.6227 no . 2_656 H17C H25B 3.4224 no . 2_656 H17C H25C 2.5096 no . 2_656 H17C H56B 3.0711 no . 2_666 H17C H56C 2.8875 no . 2_666 H20 O82 3.5355 no . 1_545 H21 C36 3.4244 no . 2_556 H21 H14A 3.3246 no . 2_556 H21 H14B 3.4206 no . 2_556 H21 H29B 3.3704 no . 2_556 H21 H34A 3.4264 no . 2_556 H21 H36B 2.5749 no . 2_556 H21 H36C 3.4694 no . 2_556 H22 Au1 3.1564 no . 2_556 H22 O31 2.3170 no . 2_556 H22 O32 3.5898 no . 2_556 H22 C34 3.4617 no . 2_556 H22 C36 3.5811 no . 2_556 H22 H29B 3.3620 no . 2_556 H22 H34A 2.5809 no . 2_556 H22 H36B 2.7392 no . 2_556 H24 H65B 3.1077 no . 1_545 H25A C17 3.5337 no . 2_656 H25A H16B 2.9370 no . 2_656 H25A H17C 2.6227 no . 2_656 H25B H17C 3.4224 no . 2_656 H25B H56C 3.5700 no . 1_545 H25B H65B 2.9373 no . 1_545 H25C C2 3.4318 no . 2_656 H25C C17 3.4568 no . 2_656 H25C H2C 2.5049 no . 2_656 H25C H16B 3.4857 no . 2_656 H25C H17C 2.5096 no . 2_656 H25C H65B 3.2332 no . 1_545 H28A O31 3.0027 no . 2_556 H28A C43 3.1885 no . 1_445 H28A C53 3.3465 no . 1_445 H28A H34A 2.8924 no . 2_556 H28A H43 2.8744 no . 1_445 H28A H52 3.2887 no . 1_445 H28A H53A 2.6027 no . 1_445 H28A H53C 3.4343 no . 1_445 H28B C43 3.3310 no . 1_445 H28B C44 3.2875 no . 1_445 H28B C68 3.3764 no . 1_445 H28B H43 3.4261 no . 1_445 H28B H44 3.3386 no . 1_445 H28B H52 3.1703 no . 1_445 H28B H53A 3.4743 no . 1_445 H28B H67 3.0089 no . 1_445 H28B H68B 2.9838 no . 1_445 H28B H68C 3.1174 no . 1_445 H28B H69B 3.4989 no . 2_667 H28C C53 3.3764 no . 1_445 H28C C69 3.5496 no . 2_667 H28C H52 3.5997 no . 1_445 H28C H53A 2.9220 no . 1_445 H28C H53C 3.0002 no . 1_445 H28C H69A 3.1151 no . 2_667 H28C H69B 3.2616 no . 2_667 H29A Au1 3.0492 no . 2_556 H29A O31 2.6900 no . 2_556 H29A H2A 3.4972 no . 2_556 H29A H43 3.1518 no . 1_445 H29A H44 3.2960 no . 1_445 H29B C20 3.4486 no . 2_556 H29B C21 3.0806 no . 2_556 H29B C22 3.1012 no . 2_556 H29B C23 3.5483 no . 2_556 H29B H21 3.3704 no . 2_556 H29B H22 3.3620 no . 2_556 H29B H29B 3.4659 no . 2_556 H29C C44 3.3364 no . 1_445 H29C H44 2.7047 no . 1_445 H29C H68B 3.4014 no . 1_445 H34A C22 3.1676 no . 2_556 H34A H21 3.4264 no . 2_556 H34A H22 2.5809 no . 2_556 H34A H28A 2.8924 no . 2_556 H34A H49 3.4996 no . 1_454 H34A H53A 2.6715 no . 2_666 H34B C46 3.3695 no . 2_666 H34B C47 3.0246 no . 2_666 H34B C48 3.1184 no . 2_666 H34B C49 3.5256 no . 1_454 H34B C49 3.5757 no . 2_666 H34B C53 3.1957 no . 2_666 H34B H48 3.0573 no . 1_454 H34B H48 3.4217 no . 2_666 H34B H49 2.8458 no . 1_454 H34B H53A 2.5168 no . 2_666 H34B H53B 3.2110 no . 2_666 H34C C48 3.3600 no . 1_454 H34C C49 3.2110 no . 1_454 H34C C75 3.2717 no . 1_454 H34C H48 2.9240 no . 1_454 H34C H49 2.6569 no . 1_454 H34C H53A 3.4124 no . 2_666 H34C H75B 2.5748 no . 1_454 H34C H75C 3.1894 no . 1_454 H35A C49 3.3282 no . 2_666 H35A C50 2.9234 no . 2_666 H35A C51 3.2239 no . 2_666 H35A C56 3.4196 no . 2_666 H35A H48 3.2770 no . 1_454 H35A H50 3.0347 no . 2_666 H35A H56A 3.4571 no . 2_666 H35A H56B 2.7079 no . 2_666 H35B H13A 3.2326 no . 2_566 H35B H56B 2.8667 no . 2_666 H35C C13 3.1712 no . 2_566 H35C H13A 2.9092 no . 2_566 H35C H13B 2.8123 no . 2_566 H35C H13C 3.2776 no . 2_566 H35C H48 3.0046 no . 1_454 H35C H54A 2.7863 no . 1_454 H35C H75B 3.4036 no . 1_454 H36A H8 3.1916 no . 2_566 H36A H13A 3.3619 no . 2_566 H36B C21 3.2321 no . 2_556 H36B C22 3.3142 no . 2_556 H36B H21 2.5749 no . 2_556 H36B H22 2.7392 no . 2_556 H36C C8 3.5582 no . 2_566 H36C C75 3.0922 no . 1_454 H36C H8 2.8540 no . 2_566 H36C H13A 3.2414 no . 2_566 H36C H13B 3.4079 no . 2_566 H36C H21 3.4694 no . 2_556 H36C H75A 2.7279 no . 1_454 H36C H75B 2.8940 no . 1_454 H36C H75C 3.1432 no . 1_454 H43 O31 2.2129 no . 2_666 H43 O32 2.6117 no . 2_666 H43 C28 3.5660 no . 1_665 H43 H2A 3.5867 no . 2_666 H43 H28A 2.8744 no . 1_665 H43 H28B 3.4261 no . 1_665 H43 H29A 3.1518 no . 1_665 H44 O82 3.4135 no . 2_676 H44 C2 3.5806 no . 2_666 H44 C29 3.4290 no . 1_665 H44 H2A 2.9776 no . 2_666 H44 H2B 3.3605 no . 2_666 H44 H28B 3.3386 no . 1_665 H44 H29A 3.2960 no . 1_665 H44 H29C 2.7047 no . 1_665 H48 C34 3.4048 no . 1_656 H48 C35 3.5340 no . 1_656 H48 C48 3.4836 no . 2_767 H48 C49 3.3141 no . 2_767 H48 H34B 3.0573 no . 1_656 H48 H34B 3.4217 no . 2_666 H48 H34C 2.9240 no . 1_656 H48 H35A 3.2770 no . 1_656 H48 H35C 3.0046 no . 1_656 H48 H48 3.3170 no . 2_767 H48 H49 3.0844 no . 2_767 H49 C34 3.1460 no . 1_656 H49 C48 3.5838 no . 2_767 H49 C53 3.1997 no . 2_767 H49 H34A 3.4996 no . 1_656 H49 H34B 2.8458 no . 1_656 H49 H34C 2.6569 no . 1_656 H49 H48 3.0844 no . 2_767 H49 H53A 3.0862 no . 2_767 H49 H53B 2.4613 no . 2_767 H50 H35A 3.0347 no . 2_666 H52 C28 3.5419 no . 1_665 H52 H28A 3.2887 no . 1_665 H52 H28B 3.1703 no . 1_665 H52 H28C 3.5997 no . 1_665 H53A C28 3.1469 no . 1_665 H53A C34 2.9971 no . 2_666 H53A H28A 2.6027 no . 1_665 H53A H28B 3.4743 no . 1_665 H53A H28C 2.9220 no . 1_665 H53A H34A 2.6715 no . 2_666 H53A H34B 2.5168 no . 2_666 H53A H34C 3.4124 no . 2_666 H53A H49 3.0862 no . 2_767 H53B C49 3.1814 no . 2_767 H53B H34B 3.2110 no . 2_666 H53B H49 2.4613 no . 2_767 H53C C28 3.5533 no . 1_665 H53C C69 3.5742 no . 2_777 H53C H28A 3.4343 no . 1_665 H53C H28C 3.0002 no . 1_665 H53C H68A 3.2082 no . 2_777 H53C H69A 2.8328 no . 2_777 H53C H69B 3.4956 no . 2_777 H54A C13 3.0737 no . 2_667 H54A H13B 2.4247 no . 2_667 H54A H13C 2.8659 no . 2_667 H54A H35C 2.7863 no . 1_656 H54B C13 3.5606 no . 2_667 H54B H13B 2.8621 no . 2_667 H54B H13C 3.4674 no . 2_667 H54C C13 3.4838 no . 2_667 H54C C68 2.9781 no . 2_777 H54C H13B 3.1343 no . 2_667 H54C H13C 2.9587 no . 2_667 H54C H68A 2.5642 no . 2_777 H54C H68B 3.5783 no . 2_777 H54C H68C 2.5232 no . 2_777 H56A H35A 3.4571 no . 2_666 H56B O32 3.0548 no . 2_666 H56B C17 2.9647 no . 2_666 H56B C35 3.1811 no . 2_666 H56B H17A 2.5619 no . 2_666 H56B H17B 2.7783 no . 2_666 H56B H17C 3.0711 no . 2_666 H56B H35A 2.7079 no . 2_666 H56B H35B 2.8667 no . 2_666 H56C C17 3.2473 no . 2_666 H56C H17A 2.9280 no . 2_666 H56C H17B 3.4143 no . 2_666 H56C H17C 2.8875 no . 2_666 H56C H25B 3.5700 no . 1_565 H57A O81 2.2926 no . 2_666 H57A H61 3.2305 no . 2_677 H57B O81 2.9713 no . 2_666 H57B H61 3.4779 no . 2_677 H57C O81 1.8017 no . 2_666 H60 Au41 3.3013 no . 2_677 H60 O71 2.4196 no . 2_677 H60 C74 3.4477 no . 2_677 H60 C76 3.5556 no . 2_677 H60 H66B 3.4170 no . 2_677 H60 H74A 2.5719 no . 2_677 H60 H76B 2.7192 no . 2_677 H61 O81 2.8973 no . 1_566 H61 C76 3.4367 no . 2_677 H61 H57A 3.2305 no . 2_677 H61 H57B 3.4779 no . 2_677 H61 H66B 3.3605 no . 2_677 H61 H74A 3.5619 no . 2_677 H61 H76B 2.6124 no . 2_677 H61 H76C 3.4409 no . 2_677 H62 O81 3.3678 no . 1_566 H64 O81 2.8906 no . 2_666 H65A O71 3.0376 no . 2_677 H65A C3 3.1446 no . 1_565 H65A C16 3.3740 no . 1_565 H65A H3 2.8274 no . 1_565 H65A H15 3.4404 no . 1_565 H65A H16B 3.4603 no . 1_565 H65A H16C 2.5980 no . 1_565 H65A H74A 2.9441 no . 2_677 H65B C3 3.3860 no . 1_565 H65B C4 3.2898 no . 1_565 H65B C25 3.4252 no . 1_565 H65B H2C 3.3832 no . 2_666 H65B H3 3.4574 no . 1_565 H65B H4 3.2758 no . 1_565 H65B H15 3.4396 no . 1_565 H65B H16C 3.5339 no . 1_565 H65B H24 3.1077 no . 1_565 H65B H25B 2.9373 no . 1_565 H65B H25C 3.2332 no . 1_565 H65C O82 3.5343 no . 2_676 H65C C2 3.3897 no . 2_666 H65C C16 3.4395 no . 1_565 H65C H2B 2.9472 no . 2_666 H65C H2C 3.1028 no . 2_666 H65C H16B 3.0680 no . 1_565 H65C H16C 2.9526 no . 1_565 H66A Au41 3.1069 no . 2_677 H66A O71 2.7000 no . 2_677 H66A O81 3.0060 no . 2_666 H66A H3 3.0970 no . 1_565 H66A H4 3.3522 no . 1_565 H66A H69C 3.4888 no . 2_677 H66B O81 2.0542 no . 2_666 H66B C59 3.5469 no . 2_677 H66B C60 3.1384 no . 2_677 H66B C61 3.1130 no . 2_677 H66B C62 3.4990 no . 2_677 H66B H60 3.4170 no . 2_677 H66B H61 3.3605 no . 2_677 H66B H66B 3.4249 no . 2_677 H66C O81 1.6572 no . 2_666 H66C C4 3.4508 no . 1_565 H66C H4 2.8086 no . 1_565 H67 H28B 3.0089 no . 1_665 H68A C54 3.4898 no . 2_777 H68A H13C 3.1912 no . 1_665 H68A H53C 3.2082 no . 2_777 H68A H54C 2.5642 no . 2_777 H68B O82 3.4347 no . 2_676 H68B H13C 3.3677 no . 1_665 H68B H14C 3.2867 no . 1_665 H68B H28B 2.9838 no . 1_665 H68B H29C 3.4014 no . 1_665 H68B H54C 3.5783 no . 2_777 H68C C54 3.4780 no . 2_777 H68C C69 3.5349 no . 2_777 H68C H13C 3.5827 no . 1_665 H68C H28B 3.1174 no . 1_665 H68C H54C 2.5232 no . 2_777 H68C H69B 2.6198 no . 2_777 H69A H4 3.5564 no . 2_667 H69A H28C 3.1151 no . 2_667 H69A H53C 2.8328 no . 2_777 H69B C68 3.5332 no . 2_777 H69B H28B 3.4989 no . 2_667 H69B H28C 3.2616 no . 2_667 H69B H53C 3.4956 no . 2_777 H69B H68C 2.6198 no . 2_777 H69B H69B 3.0603 no . 2_777 H69C H4 3.1831 no . 2_667 H69C H66A 3.4888 no . 2_677 H74A C16 3.4354 no . 2_667 H74A C60 3.2374 no . 2_677 H74A H3 3.5588 no . 2_667 H74A H16A 3.5949 no . 2_667 H74A H16C 2.5297 no . 2_667 H74A H60 2.5719 no . 2_677 H74A H61 3.5619 no . 2_677 H74A H65A 2.9441 no . 2_677 H74B C6 3.1848 no . 2_667 H74B C7 3.5288 no . 2_667 H74B C8 3.5123 no . 2_667 H74B C9 3.2618 no . 2_667 H74B C10 2.9555 no . 2_667 H74B C11 2.8865 no . 2_667 H74B C16 3.1629 no . 2_667 H74B H3 3.5871 no . 2_667 H74B H10 3.3687 no . 2_667 H74B H16A 3.1149 no . 2_667 H74B H16C 2.5431 no . 2_667 H74C H16C 3.3407 no . 2_667 H75A C7 3.1692 no . 2_667 H75A C8 2.7437 no . 2_667 H75A C9 3.1106 no . 2_667 H75A C13 3.5330 no . 2_667 H75A H8 2.8064 no . 2_667 H75A H9 3.3794 no . 2_667 H75A H13B 2.8316 no . 2_667 H75A H36C 2.7279 no . 1_656 H75B C34 3.5148 no . 1_656 H75B H13B 2.9665 no . 2_667 H75B H34C 2.5748 no . 1_656 H75B H35C 3.4036 no . 1_656 H75B H36C 2.8940 no . 1_656 H75C H34C 3.1894 no . 1_656 H75C H36C 3.1432 no . 1_656 H76B C60 3.3256 no . 2_677 H76B C61 3.2615 no . 2_677 H76B H60 2.7192 no . 2_677 H76B H61 2.6124 no . 2_677 H76C H61 3.4409 no . 2_677 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 950318' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_4 # start Validation Reply Form _vrf_PLAT601_4 ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info RESPONSE:Water already allowed for in refinement - no more discrete solvent located. ; _chemical_formula_sum 'C31 H49 Au N2 O3' _chemical_formula_moiety 'C31 H49 Au N2 O3' _chemical_formula_weight 694.71 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3:H' _symmetry_space_group_name_Hall '-R 3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -Y,+X-Y,+Z 3 -X+Y,-X,+Z 4 -X,-Y,-Z 5 +Y,-X+Y,-Z 6 +X-Y,+X,-Z 7 2/3+X,1/3+Y,1/3+Z 8 2/3-Y,1/3+X-Y,1/3+Z 9 2/3-X+Y,1/3-X,1/3+Z 10 2/3-X,1/3-Y,1/3-Z 11 2/3+Y,1/3-X+Y,1/3-Z 12 2/3+X-Y,1/3+X,1/3-Z 13 1/3+X,2/3+Y,2/3+Z 14 1/3-Y,2/3+X-Y,2/3+Z 15 1/3-X+Y,2/3-X,2/3+Z 16 1/3-X,2/3-Y,2/3-Z 17 1/3+Y,2/3-X+Y,2/3-Z 18 1/3+X-Y,2/3+X,2/3-Z #------------------------------------------------------------------------------ _cell_length_a 31.468(6) _cell_length_b 31.468(9) _cell_length_c 22.212(5) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.000(19) _cell_volume 19048(9) _cell_formula_units_Z 18 _cell_measurement_reflns_used 5802 _cell_measurement_theta_min 4.68 _cell_measurement_theta_max 25.60 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _exptl_crystal_density_diffrn 1.090 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6336.00 _exptl_absorpt_coefficient_mu 3.511 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.853 _exptl_absorpt_correction_T_max 1.000 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.629 _diffrn_reflns_number 29314 _diffrn_reflns_av_R_equivalents 0.1145 _diffrn_reflns_theta_min 4.671 _diffrn_reflns_theta_max 27.798 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.828 _diffrn_measured_fraction_theta_full 0.972 _diffrn_reflns_Laue_measured_fraction_max 0.828 _diffrn_reflns_Laue_measured_fraction_full 0.972 _diffrn_reflns_point_group_measured_fraction_max 0.828 _diffrn_reflns_point_group_measured_fraction_full 0.972 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8293 _reflns_number_gt 4472 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0916 _refine_ls_wR_factor_ref 0.2501 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 8293 _refine_ls_number_parameters 334 _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^+1606.4329P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.042 _refine_diff_density_max 5.600 _refine_diff_density_min -2.080 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Au Au -2.0133 8.8022 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.52487(2) 0.48658(2) 0.84828(3) 0.0419(3) Uani 1.0 18 d . . . O41 O 0.3834(9) 0.6397(7) 0.8171(10) 0.143(9) Uani 1.0 18 d . . . O31 O 0.4518(5) 0.4501(5) 0.8390(6) 0.054(3) Uani 1.0 18 d . . . O32 O 0.4451(6) 0.4400(6) 0.7723(7) 0.084(5) Uani 1.0 18 d . . . N2 N 0.6261(5) 0.5229(5) 0.8970(6) 0.043(4) Uani 1.0 18 d . . . N5 N 0.6242(5) 0.5563(5) 0.8125(6) 0.050(4) Uani 1.0 18 d . . . C1 C 0.5981(7) 0.5248(7) 0.8548(8) 0.050(5) Uani 1.0 18 d . . . C3 C 0.6779(6) 0.5590(7) 0.8869(8) 0.051(5) Uani 1.0 18 d . . . C4 C 0.6765(7) 0.5784(7) 0.8238(10) 0.065(6) Uani 1.0 18 d . . . C6 C 0.6091(6) 0.4981(7) 0.9548(7) 0.045(4) Uani 1.0 18 d . . . C7 C 0.6077(6) 0.4530(7) 0.9625(8) 0.046(4) Uani 1.0 18 d . . . C8 C 0.5916(8) 0.4304(7) 1.0181(9) 0.064(6) Uani 1.0 18 d . . . C9 C 0.5774(7) 0.4509(7) 1.0646(9) 0.059(5) Uani 1.0 18 d . . . C10 C 0.5815(8) 0.4961(7) 1.0552(8) 0.059(5) Uani 1.0 18 d . . . C11 C 0.5959(7) 0.5198(7) 1.0005(8) 0.051(5) Uani 1.0 18 d . . . C12 C 0.6210(8) 0.4304(7) 0.9127(9) 0.059(5) Uani 1.0 18 d . . . C13 C 0.5749(11) 0.3934(10) 0.8782(12) 0.108(10) Uani 1.0 18 d . . . C14 C 0.6487(10) 0.4034(9) 0.9339(11) 0.084(7) Uani 1.0 18 d . . . C15 C 0.6003(7) 0.5702(7) 0.9911(8) 0.051(5) Uani 1.0 18 d . . . C16 C 0.5515(9) 0.5683(8) 0.9987(11) 0.078(7) Uani 1.0 18 d . . . C17 C 0.6364(9) 0.6079(8) 1.0377(11) 0.081(7) Uani 1.0 18 d . . . C18 C 0.6063(6) 0.5685(7) 0.7587(8) 0.048(5) Uani 1.0 18 d . . . C19 C 0.5962(7) 0.6065(8) 0.7622(8) 0.058(5) Uani 1.0 18 d . . . C20 C 0.5808(8) 0.6191(8) 0.7100(10) 0.066(6) Uani 1.0 18 d . . . C21 C 0.5757(8) 0.5939(8) 0.6576(10) 0.068(6) Uani 1.0 18 d . . . C22 C 0.5844(8) 0.5553(8) 0.6549(8) 0.067(6) Uani 1.0 18 d . . . C23 C 0.6000(7) 0.5414(7) 0.7075(8) 0.053(5) Uani 1.0 18 d . . . C24 C 0.6012(9) 0.6353(9) 0.8206(9) 0.074(7) Uani 1.0 18 d . . . C25 C 0.5543(10) 0.6259(12) 0.8456(14) 0.122(11) Uani 1.0 18 d . . . C26 C 0.6332(13) 0.6876(13) 0.8147(13) 0.144(14) Uani 1.0 18 d . . . C27 C 0.6076(8) 0.4984(8) 0.7035(9) 0.066(6) Uani 1.0 18 d . . . C28 C 0.6427(9) 0.5014(9) 0.6544(12) 0.088(8) Uani 1.0 18 d . . . C29 C 0.5578(8) 0.4502(8) 0.6969(11) 0.078(7) Uani 1.0 18 d . . . C33 C 0.4200(8) 0.4639(8) 0.7480(10) 0.065(6) Uani 1.0 18 d . . . C34 C 0.4515(12) 0.5190(10) 0.7561(13) 0.108(10) Uani 1.0 18 d . . . C35 C 0.4209(11) 0.4523(12) 0.6812(12) 0.120(11) Uani 1.0 18 d . . . C36 C 0.3727(10) 0.4451(12) 0.7697(13) 0.105(9) Uani 1.0 18 d . . . H3A H 0.6986 0.5435 0.8875 0.0614 Uiso 1.0 18 calc R . . H3B H 0.6902 0.5855 0.9173 0.0614 Uiso 1.0 18 calc R . . H4A H 0.6929 0.6147 0.8235 0.0776 Uiso 1.0 18 calc R . . H4B H 0.6924 0.5677 0.7937 0.0776 Uiso 1.0 18 calc R . . H8 H 0.5902 0.3999 1.0250 0.0767 Uiso 1.0 18 calc R . . H9 H 0.5652 0.4341 1.1017 0.0702 Uiso 1.0 18 calc R . . H10 H 0.5741 0.5113 1.0873 0.0710 Uiso 1.0 18 calc R . . H12 H 0.6429 0.4570 0.8841 0.0707 Uiso 1.0 18 calc R . . H13A H 0.5582 0.4102 0.8621 0.1293 Uiso 1.0 18 calc R . . H13B H 0.5528 0.3671 0.9054 0.1293 Uiso 1.0 18 calc R . . H13C H 0.5843 0.3794 0.8449 0.1293 Uiso 1.0 18 calc R . . H14A H 0.6277 0.3767 0.9614 0.1005 Uiso 1.0 18 calc R . . H14B H 0.6790 0.4267 0.9547 0.1005 Uiso 1.0 18 calc R . . H14C H 0.6568 0.3899 0.8988 0.1005 Uiso 1.0 18 calc R . . H15 H 0.6130 0.5821 0.9496 0.0618 Uiso 1.0 18 calc R . . H16A H 0.5391 0.5573 1.0395 0.0934 Uiso 1.0 18 calc R . . H16B H 0.5279 0.5453 0.9694 0.0934 Uiso 1.0 18 calc R . . H16C H 0.5559 0.6011 0.9920 0.0934 Uiso 1.0 18 calc R . . H17A H 0.6688 0.6110 1.0331 0.0968 Uiso 1.0 18 calc R . . H17B H 0.6241 0.5966 1.0785 0.0968 Uiso 1.0 18 calc R . . H17C H 0.6390 0.6399 1.0307 0.0968 Uiso 1.0 18 calc R . . H20 H 0.5738 0.6452 0.7106 0.0794 Uiso 1.0 18 calc R . . H21 H 0.5659 0.6034 0.6221 0.0816 Uiso 1.0 18 calc R . . H22 H 0.5799 0.5380 0.6182 0.0805 Uiso 1.0 18 calc R . . H24 H 0.6164 0.6239 0.8513 0.0888 Uiso 1.0 18 calc R . . H25A H 0.5387 0.6381 0.8177 0.1460 Uiso 1.0 18 calc R . . H25B H 0.5600 0.6429 0.8843 0.1460 Uiso 1.0 18 calc R . . H25C H 0.5329 0.5906 0.8515 0.1460 Uiso 1.0 18 calc R . . H26A H 0.6372 0.7033 0.8540 0.1731 Uiso 1.0 18 calc R . . H26B H 0.6188 0.7008 0.7863 0.1731 Uiso 1.0 18 calc R . . H26C H 0.6652 0.6944 0.7996 0.1731 Uiso 1.0 18 calc R . . H27 H 0.6221 0.4963 0.7427 0.0788 Uiso 1.0 18 calc R . . H28A H 0.6748 0.5307 0.6606 0.1056 Uiso 1.0 18 calc R . . H28B H 0.6297 0.5032 0.6150 0.1056 Uiso 1.0 18 calc R . . H28C H 0.6461 0.4721 0.6560 0.1056 Uiso 1.0 18 calc R . . H29A H 0.5414 0.4515 0.6601 0.0932 Uiso 1.0 18 calc R . . H29B H 0.5371 0.4462 0.7318 0.0932 Uiso 1.0 18 calc R . . H29C H 0.5635 0.4223 0.6948 0.0932 Uiso 1.0 18 calc R . . H34A H 0.4543 0.5270 0.7991 0.1294 Uiso 1.0 18 calc R . . H34B H 0.4363 0.5354 0.7351 0.1294 Uiso 1.0 18 calc R . . H34C H 0.4842 0.5302 0.7394 0.1294 Uiso 1.0 18 calc R . . H35A H 0.4047 0.4664 0.6576 0.1438 Uiso 1.0 18 calc R . . H35B H 0.4037 0.4167 0.6755 0.1438 Uiso 1.0 18 calc R . . H35C H 0.4550 0.4665 0.6679 0.1438 Uiso 1.0 18 calc R . . H36A H 0.3737 0.4490 0.8136 0.1264 Uiso 1.0 18 calc R . . H36B H 0.3533 0.4102 0.7595 0.1264 Uiso 1.0 18 calc R . . H36C H 0.3577 0.4628 0.7515 0.1264 Uiso 1.0 18 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au1 0.0410(4) 0.0414(4) 0.0337(4) 0.0135(4) 0.0009(3) 0.0014(3) O41 0.20(3) 0.103(14) 0.163(19) 0.107(16) 0.091(17) 0.004(13) O31 0.053(8) 0.052(8) 0.046(7) 0.018(6) -0.007(6) -0.002(6) O32 0.088(11) 0.075(10) 0.080(11) 0.034(9) -0.028(9) -0.012(8) N2 0.039(8) 0.045(8) 0.037(8) 0.017(7) -0.004(7) -0.004(7) N5 0.044(9) 0.043(9) 0.042(8) 0.006(7) 0.008(7) 0.018(7) C1 0.058(11) 0.045(10) 0.045(10) 0.023(9) -0.010(9) -0.008(9) C3 0.029(9) 0.066(12) 0.042(10) 0.012(9) 0.002(8) -0.004(9) C4 0.050(12) 0.030(10) 0.078(14) -0.007(9) 0.005(10) 0.013(10) C6 0.042(10) 0.049(11) 0.032(9) 0.014(9) -0.001(8) -0.000(8) C7 0.043(10) 0.046(10) 0.044(10) 0.020(9) -0.002(8) -0.003(8) C8 0.082(15) 0.046(11) 0.068(13) 0.035(11) 0.020(12) 0.020(10) C9 0.064(13) 0.063(13) 0.042(11) 0.026(11) -0.004(9) 0.017(10) C10 0.087(15) 0.060(13) 0.033(10) 0.038(12) 0.007(10) -0.004(9) C11 0.051(11) 0.048(11) 0.044(10) 0.016(9) -0.011(9) -0.002(9) C12 0.076(14) 0.052(12) 0.048(11) 0.031(11) 0.007(10) 0.002(9) C13 0.13(3) 0.093(19) 0.090(19) 0.051(19) 0.006(17) -0.046(16) C14 0.100(19) 0.089(17) 0.077(16) 0.059(16) 0.008(14) 0.003(13) C15 0.062(12) 0.058(12) 0.040(10) 0.033(10) -0.001(9) -0.004(9) C16 0.099(18) 0.070(15) 0.080(16) 0.054(14) -0.005(14) -0.003(13) C17 0.080(16) 0.056(13) 0.084(16) 0.017(12) -0.001(13) -0.027(12) C18 0.040(10) 0.052(11) 0.037(10) 0.012(9) 0.008(8) 0.005(9) C19 0.051(12) 0.074(14) 0.038(10) 0.022(11) 0.010(9) 0.017(10) C20 0.064(14) 0.071(14) 0.064(14) 0.034(12) 0.013(11) 0.018(12) C21 0.067(14) 0.065(14) 0.064(14) 0.026(12) 0.001(11) 0.025(12) C22 0.079(15) 0.073(15) 0.032(10) 0.025(12) -0.004(10) 0.009(10) C23 0.063(12) 0.054(11) 0.035(9) 0.024(10) 0.000(9) 0.011(9) C24 0.089(17) 0.094(18) 0.040(11) 0.046(15) 0.010(11) -0.001(12) C25 0.09(2) 0.14(3) 0.13(3) 0.056(19) 0.076(19) 0.03(2) C26 0.16(3) 0.13(3) 0.08(2) 0.03(3) 0.03(2) -0.03(2) C27 0.074(14) 0.059(13) 0.053(12) 0.025(12) -0.002(11) 0.007(10) C28 0.066(15) 0.075(16) 0.11(2) 0.028(13) 0.014(15) -0.004(15) C29 0.080(16) 0.055(13) 0.081(16) 0.021(12) 0.033(13) 0.005(12) C33 0.066(14) 0.061(13) 0.060(13) 0.026(11) -0.029(11) 0.002(11) C34 0.14(3) 0.10(2) 0.09(2) 0.07(2) -0.024(18) 0.007(16) C35 0.11(3) 0.14(3) 0.084(19) 0.05(2) -0.059(17) -0.015(18) C36 0.082(19) 0.14(3) 0.10(2) 0.060(19) -0.019(16) -0.010(19) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 rc13' _computing_data_reduction 'CrystalClear-SM Expert 2.0 rc13' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Au1 O31 2.001(12) yes . . Au1 C1 2.000(18) yes . . O31 O32 1.51(2) yes . . O32 C33 1.44(4) yes . . N2 C1 1.31(3) yes . . N2 C3 1.464(18) yes . . N2 C6 1.46(2) yes . . N5 C1 1.31(2) yes . . N5 C4 1.45(3) yes . . N5 C18 1.45(3) yes . . C3 C4 1.54(3) yes . . C6 C7 1.41(3) yes . . C6 C11 1.40(3) yes . . C7 C8 1.39(3) yes . . C7 C12 1.48(3) yes . . C8 C9 1.41(4) yes . . C9 C10 1.38(4) yes . . C10 C11 1.38(3) yes . . C11 C15 1.53(4) yes . . C12 C13 1.54(3) yes . . C12 C14 1.56(5) yes . . C15 C16 1.52(4) yes . . C15 C17 1.56(3) yes . . C18 C19 1.38(4) yes . . C18 C23 1.38(3) yes . . C19 C20 1.39(4) yes . . C19 C24 1.55(3) yes . . C20 C21 1.37(4) yes . . C21 C22 1.37(4) yes . . C22 C23 1.42(3) yes . . C23 C27 1.49(4) yes . . C24 C25 1.46(5) yes . . C24 C26 1.44(4) yes . . C27 C28 1.52(4) yes . . C27 C29 1.55(3) yes . . C33 C34 1.52(4) yes . . C33 C35 1.53(4) yes . . C33 C36 1.38(4) yes . . C3 H3A 0.990 no . . C3 H3B 0.990 no . . C4 H4A 0.990 no . . C4 H4B 0.990 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C12 H12 1.000 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15 1.000 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C17 H17A 0.980 no . . C17 H17B 0.980 no . . C17 H17C 0.980 no . . C20 H20 0.950 no . . C21 H21 0.950 no . . C22 H22 0.950 no . . C24 H24 1.000 no . . C25 H25A 0.980 no . . C25 H25B 0.980 no . . C25 H25C 0.980 no . . C26 H26A 0.980 no . . C26 H26B 0.980 no . . C26 H26C 0.980 no . . C27 H27 1.000 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C29 H29A 0.980 no . . C29 H29B 0.980 no . . C29 H29C 0.980 no . . C34 H34A 0.980 no . . C34 H34B 0.980 no . . C34 H34C 0.980 no . . C35 H35A 0.980 no . . C35 H35B 0.980 no . . C35 H35C 0.980 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O31 Au1 C1 177.7(7) yes . . . Au1 O31 O32 102.9(9) yes . . . O31 O32 C33 108.3(17) yes . . . C1 N2 C3 111.6(14) yes . . . C1 N2 C6 125.4(14) yes . . . C3 N2 C6 121.3(13) yes . . . C1 N5 C4 111.7(17) yes . . . C1 N5 C18 127.5(15) yes . . . C4 N5 C18 120.8(13) yes . . . Au1 C1 N2 128.6(12) yes . . . Au1 C1 N5 120.0(15) yes . . . N2 C1 N5 111.3(16) yes . . . N2 C3 C4 102.0(14) yes . . . N5 C4 C3 102.6(13) yes . . . N2 C6 C7 117.6(17) yes . . . N2 C6 C11 119.9(18) yes . . . C7 C6 C11 122.5(16) yes . . . C6 C7 C8 116.3(19) yes . . . C6 C7 C12 121.3(16) yes . . . C8 C7 C12 122(2) yes . . . C7 C8 C9 123(3) yes . . . C8 C9 C10 118.4(18) yes . . . C9 C10 C11 122(2) yes . . . C6 C11 C10 118(2) yes . . . C6 C11 C15 120.8(16) yes . . . C10 C11 C15 120.8(19) yes . . . C7 C12 C13 110(2) yes . . . C7 C12 C14 113.9(18) yes . . . C13 C12 C14 108(2) yes . . . C11 C15 C16 112.3(15) yes . . . C11 C15 C17 110.6(18) yes . . . C16 C15 C17 107.1(19) yes . . . N5 C18 C19 118.1(16) yes . . . N5 C18 C23 118(2) yes . . . C19 C18 C23 123.9(19) yes . . . C18 C19 C20 117.7(19) yes . . . C18 C19 C24 124(2) yes . . . C20 C19 C24 119(3) yes . . . C19 C20 C21 120(3) yes . . . C20 C21 C22 122(3) yes . . . C21 C22 C23 119.3(19) yes . . . C18 C23 C22 117(3) yes . . . C18 C23 C27 125.1(19) yes . . . C22 C23 C27 117.9(18) yes . . . C19 C24 C25 113.9(19) yes . . . C19 C24 C26 113.7(19) yes . . . C25 C24 C26 109(3) yes . . . C23 C27 C28 115.3(18) yes . . . C23 C27 C29 111(2) yes . . . C28 C27 C29 110.0(18) yes . . . O32 C33 C34 110(2) yes . . . O32 C33 C35 99(3) yes . . . O32 C33 C36 114(3) yes . . . C34 C33 C35 107.9(19) yes . . . C34 C33 C36 113(3) yes . . . C35 C33 C36 112(2) yes . . . N2 C3 H3A 111.379 no . . . N2 C3 H3B 111.388 no . . . C4 C3 H3A 111.370 no . . . C4 C3 H3B 111.373 no . . . H3A C3 H3B 109.236 no . . . N5 C4 H4A 111.267 no . . . N5 C4 H4B 111.253 no . . . C3 C4 H4A 111.258 no . . . C3 C4 H4B 111.256 no . . . H4A C4 H4B 109.149 no . . . C7 C8 H8 118.735 no . . . C9 C8 H8 118.753 no . . . C8 C9 H9 120.792 no . . . C10 C9 H9 120.785 no . . . C9 C10 H10 119.094 no . . . C11 C10 H10 119.103 no . . . C7 C12 H12 108.097 no . . . C13 C12 H12 108.094 no . . . C14 C12 H12 108.095 no . . . C12 C13 H13A 109.461 no . . . C12 C13 H13B 109.480 no . . . C12 C13 H13C 109.462 no . . . H13A C13 H13B 109.487 no . . . H13A C13 H13C 109.460 no . . . H13B C13 H13C 109.478 no . . . C12 C14 H14A 109.465 no . . . C12 C14 H14B 109.470 no . . . C12 C14 H14C 109.475 no . . . H14A C14 H14B 109.470 no . . . H14A C14 H14C 109.473 no . . . H14B C14 H14C 109.475 no . . . C11 C15 H15 108.900 no . . . C16 C15 H15 108.915 no . . . C17 C15 H15 108.898 no . . . C15 C16 H16A 109.479 no . . . C15 C16 H16B 109.469 no . . . C15 C16 H16C 109.464 no . . . H16A C16 H16B 109.480 no . . . H16A C16 H16C 109.471 no . . . H16B C16 H16C 109.465 no . . . C15 C17 H17A 109.480 no . . . C15 C17 H17B 109.468 no . . . C15 C17 H17C 109.459 no . . . H17A C17 H17B 109.481 no . . . H17A C17 H17C 109.470 no . . . H17B C17 H17C 109.470 no . . . C19 C20 H20 120.090 no . . . C21 C20 H20 120.104 no . . . C20 C21 H21 118.881 no . . . C22 C21 H21 118.902 no . . . C21 C22 H22 120.341 no . . . C23 C22 H22 120.339 no . . . C19 C24 H24 106.616 no . . . C25 C24 H24 106.610 no . . . C26 C24 H24 106.618 no . . . C24 C25 H25A 109.477 no . . . C24 C25 H25B 109.470 no . . . C24 C25 H25C 109.473 no . . . H25A C25 H25B 109.455 no . . . H25A C25 H25C 109.479 no . . . H25B C25 H25C 109.473 no . . . C24 C26 H26A 109.476 no . . . C24 C26 H26B 109.470 no . . . C24 C26 H26C 109.470 no . . . H26A C26 H26B 109.460 no . . . H26A C26 H26C 109.484 no . . . H26B C26 H26C 109.467 no . . . C23 C27 H27 106.851 no . . . C28 C27 H27 106.825 no . . . C29 C27 H27 106.834 no . . . C27 C28 H28A 109.484 no . . . C27 C28 H28B 109.474 no . . . C27 C28 H28C 109.473 no . . . H28A C28 H28B 109.471 no . . . H28A C28 H28C 109.476 no . . . H28B C28 H28C 109.449 no . . . C27 C29 H29A 109.471 no . . . C27 C29 H29B 109.471 no . . . C27 C29 H29C 109.455 no . . . H29A C29 H29B 109.480 no . . . H29A C29 H29C 109.467 no . . . H29B C29 H29C 109.483 no . . . C33 C34 H34A 109.463 no . . . C33 C34 H34B 109.477 no . . . C33 C34 H34C 109.465 no . . . H34A C34 H34B 109.477 no . . . H34A C34 H34C 109.466 no . . . H34B C34 H34C 109.479 no . . . C33 C35 H35A 109.465 no . . . C33 C35 H35B 109.467 no . . . C33 C35 H35C 109.473 no . . . H35A C35 H35B 109.467 no . . . H35A C35 H35C 109.480 no . . . H35B C35 H35C 109.476 no . . . C33 C36 H36A 109.461 no . . . C33 C36 H36B 109.475 no . . . C33 C36 H36C 109.471 no . . . H36A C36 H36B 109.484 no . . . H36A C36 H36C 109.457 no . . . H36B C36 H36C 109.479 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Au1 O31 O32 C33 -118.5(9) no . . . . O31 O32 C33 C34 63.1(16) no . . . . O31 O32 C33 C35 175.8(9) no . . . . O31 O32 C33 C36 -64.9(16) no . . . . C1 N2 C3 C4 -8(2) no . . . . C3 N2 C1 Au1 -176.5(16) no . . . . C3 N2 C1 N5 4(3) no . . . . C1 N2 C6 C7 105(3) no . . . . C1 N2 C6 C11 -77(2) no . . . . C6 N2 C1 Au1 -12(3) no . . . . C6 N2 C1 N5 169.3(16) no . . . . C3 N2 C6 C7 -91.8(19) no . . . . C3 N2 C6 C11 87(3) no . . . . C6 N2 C3 C4 -173.9(16) no . . . . C1 N5 C4 C3 -7(2) no . . . . C4 N5 C1 Au1 -177.2(15) no . . . . C4 N5 C1 N2 2(3) no . . . . C1 N5 C18 C19 90(3) no . . . . C1 N5 C18 C23 -90(3) no . . . . C18 N5 C1 Au1 1(3) no . . . . C18 N5 C1 N2 -179.8(17) no . . . . C4 N5 C18 C19 -92(2) no . . . . C4 N5 C18 C23 88.3(19) no . . . . C18 N5 C4 C3 174.8(16) no . . . . N2 C3 C4 N5 9(2) no . . . . N2 C6 C7 C8 179.6(12) no . . . . N2 C6 C7 C12 -3(3) no . . . . N2 C6 C11 C10 -178.0(13) no . . . . N2 C6 C11 C15 -1(3) no . . . . C7 C6 C11 C10 1(3) no . . . . C7 C6 C11 C15 177.2(14) no . . . . C11 C6 C7 C8 1(3) no . . . . C11 C6 C7 C12 178.8(14) no . . . . C6 C7 C8 C9 0(3) no . . . . C6 C7 C12 C13 -94.6(17) no . . . . C6 C7 C12 C14 143.6(15) no . . . . C8 C7 C12 C13 83(3) no . . . . C8 C7 C12 C14 -39(3) no . . . . C12 C7 C8 C9 -177.8(16) no . . . . C7 C8 C9 C10 -3(3) no . . . . C8 C9 C10 C11 4(3) no . . . . C9 C10 C11 C6 -3(3) no . . . . C9 C10 C11 C15 -179.9(16) no . . . . C6 C11 C15 C16 121.1(17) no . . . . C6 C11 C15 C17 -119.3(17) no . . . . C10 C11 C15 C16 -62(2) no . . . . C10 C11 C15 C17 57(3) no . . . . N5 C18 C19 C20 177.7(12) no . . . . N5 C18 C19 C24 -2(3) no . . . . N5 C18 C23 C22 -177.6(12) no . . . . N5 C18 C23 C27 3(3) no . . . . C19 C18 C23 C22 3(3) no . . . . C19 C18 C23 C27 -175.9(14) no . . . . C23 C18 C19 C20 -3(3) no . . . . C23 C18 C19 C24 177.2(14) no . . . . C18 C19 C20 C21 1(3) no . . . . C18 C19 C24 C25 -111(3) no . . . . C18 C19 C24 C26 124(2) no . . . . C20 C19 C24 C25 70(3) no . . . . C20 C19 C24 C26 -56(3) no . . . . C24 C19 C20 C21 -179.6(15) no . . . . C19 C20 C21 C22 2(3) no . . . . C20 C21 C22 C23 -1(3) no . . . . C21 C22 C23 C18 -1(3) no . . . . C21 C22 C23 C27 178.2(15) no . . . . C18 C23 C27 C28 -125.9(18) no . . . . C18 C23 C27 C29 108.6(19) no . . . . C22 C23 C27 C28 55(3) no . . . . C22 C23 C27 C29 -70(2) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Au1 C6 3.435(18) no . . Au1 C18 3.251(16) no . . Au1 C34 3.60(4) no . . O31 C34 2.85(4) no . . O31 C36 2.86(4) no . . N2 C12 2.85(3) no . . N2 C13 3.58(4) no . . N2 C15 2.91(3) no . . N2 C18 3.58(3) no . . N5 C6 3.56(3) no . . N5 C24 2.93(4) no . . N5 C27 2.92(3) no . . C1 C7 3.41(3) no . . C1 C11 3.24(3) no . . C1 C15 3.33(3) no . . C1 C19 3.32(4) no . . C1 C23 3.31(3) no . . C1 C24 3.52(4) no . . C1 C27 3.51(3) no . . C3 C7 3.38(3) no . . C3 C11 3.37(3) no . . C3 C12 3.56(3) no . . C3 C15 3.51(3) no . . C4 C19 3.36(4) no . . C4 C23 3.32(3) no . . C4 C27 3.57(3) no . . C6 C9 2.77(3) no . . C6 C13 3.37(4) no . . C7 C10 2.81(3) no . . C8 C11 2.78(4) no . . C8 C13 3.27(4) no . . C8 C14 3.00(4) no . . C10 C16 3.13(4) no . . C10 C17 3.07(3) no . . C18 C21 2.71(4) no . . C18 C25 3.55(5) no . . C18 C29 3.52(3) no . . C19 C22 2.79(3) no . . C20 C23 2.80(4) no . . C20 C25 3.16(4) no . . C20 C26 3.04(4) no . . C22 C28 3.06(5) no . . C22 C29 3.12(4) no . . O31 C3 3.58(2) no . 18_546 O31 C4 3.09(2) no . 18_546 O31 C10 3.36(3) no . 4_667 O32 C3 3.13(3) no . 18_546 O32 C4 3.26(3) no . 18_546 C3 O31 3.58(2) no . 17_556 C3 O32 3.13(3) no . 17_556 C4 O31 3.09(2) no . 17_556 C4 O32 3.26(3) no . 17_556 C10 O31 3.36(3) no . 4_667 Au1 H13A 3.0801 no . . Au1 H16B 3.2385 no . . Au1 H25C 3.1546 no . . Au1 H29B 2.9905 no . . Au1 H34A 3.2519 no . . Au1 H34C 3.3354 no . . O31 H34A 2.5437 no . . O31 H34C 3.1174 no . . O31 H36A 2.5071 no . . O31 H36B 3.2287 no . . O32 H29B 2.9438 no . . O32 H34A 2.6725 no . . O32 H34B 3.2559 no . . O32 H34C 2.5693 no . . O32 H35A 3.1379 no . . O32 H35B 2.4290 no . . O32 H35C 2.4308 no . . O32 H36A 2.5695 no . . O32 H36B 2.5681 no . . O32 H36C 3.2031 no . . N2 H4A 3.0585 no . . N2 H4B 2.9441 no . . N2 H12 2.3963 no . . N2 H13A 3.1880 no . . N2 H15 2.4031 no . . N2 H24 3.4933 no . . N2 H27 3.5156 no . . N5 H3A 3.0589 no . . N5 H3B 2.9455 no . . N5 H15 3.2173 no . . N5 H24 2.4199 no . . N5 H27 2.4158 no . . C1 H3A 3.0032 no . . C1 H3B 2.9080 no . . C1 H4A 2.9915 no . . C1 H4B 2.9105 no . . C1 H12 3.1561 no . . C1 H13A 3.1735 no . . C1 H15 2.6581 no . . C1 H24 2.8756 no . . C1 H25C 3.5705 no . . C1 H27 2.8714 no . . C1 H29B 3.5362 no . . C3 H12 2.8253 no . . C3 H15 2.8494 no . . C3 H24 3.5336 no . . C4 H15 3.4709 no . . C4 H24 2.9507 no . . C4 H27 2.9031 no . . C6 H3A 2.8592 no . . C6 H3B 2.7839 no . . C6 H8 3.2395 no . . C6 H10 3.2414 no . . C6 H12 2.5762 no . . C6 H13A 3.1668 no . . C6 H15 2.5844 no . . C6 H16B 3.5555 no . . C6 H17A 3.5343 no . . C7 H3A 3.3034 no . . C7 H9 3.3026 no . . C7 H13A 2.6663 no . . C7 H13B 2.6866 no . . C7 H13C 3.3193 no . . C7 H14A 2.7708 no . . C7 H14B 2.7582 no . . C7 H14C 3.3771 no . . C8 H10 3.2498 no . . C8 H12 3.2862 no . . C8 H13A 3.5837 no . . C8 H13B 3.0469 no . . C8 H14A 2.7675 no . . C8 H14B 3.1431 no . . C10 H8 3.2441 no . . C10 H15 3.3334 no . . C10 H16A 2.8603 no . . C10 H16B 3.3883 no . . C10 H17A 3.3045 no . . C10 H17B 2.7970 no . . C11 H3B 3.2178 no . . C11 H9 3.2656 no . . C11 H16A 2.7316 no . . C11 H16B 2.7244 no . . C11 H16C 3.3727 no . . C11 H17A 2.7261 no . . C11 H17B 2.7360 no . . C11 H17C 3.3817 no . . C12 H3A 3.2011 no . . C12 H8 2.6736 no . . C13 H8 3.2875 no . . C13 H14A 2.7080 no . . C13 H14B 3.3597 no . . C13 H14C 2.6757 no . . C14 H8 2.7014 no . . C14 H13A 3.3646 no . . C14 H13B 2.7146 no . . C14 H13C 2.6562 no . . C15 H3B 3.0922 no . . C15 H10 2.6721 no . . C15 H24 3.4502 no . . C16 H10 2.9778 no . . C16 H17A 3.3253 no . . C16 H17B 2.6686 no . . C16 H17C 2.6378 no . . C16 H25B 3.3772 no . . C16 H25C 3.4531 no . . C17 H3B 3.4211 no . . C17 H10 2.8860 no . . C17 H16A 2.6529 no . . C17 H16B 3.3329 no . . C17 H16C 2.6344 no . . C18 H4A 2.7653 no . . C18 H4B 2.8305 no . . C18 H20 3.2381 no . . C18 H22 3.2478 no . . C18 H24 2.6108 no . . C18 H25C 3.4178 no . . C18 H26C 3.5504 no . . C18 H27 2.5802 no . . C18 H29B 3.3946 no . . C18 H34C 3.4314 no . . C19 H4A 3.2245 no . . C19 H21 3.2410 no . . C19 H25A 2.7544 no . . C19 H25B 3.3584 no . . C19 H25C 2.6765 no . . C19 H26A 3.3441 no . . C19 H26B 2.7379 no . . C19 H26C 2.6558 no . . C19 H34C 3.1590 no . . C20 H22 3.2548 no . . C20 H24 3.3111 no . . C20 H25A 2.9366 no . . C20 H25C 3.4074 no . . C20 H26B 2.7998 no . . C20 H26C 3.2153 no . . C20 H34C 2.9987 no . . C21 H34C 3.1369 no . . C22 H20 3.2535 no . . C22 H27 3.2943 no . . C22 H28A 3.3017 no . . C22 H28B 2.7986 no . . C22 H29A 2.8451 no . . C22 H29B 3.4344 no . . C22 H34C 3.4048 no . . C23 H4B 3.2231 no . . C23 H21 3.2656 no . . C23 H28A 2.7414 no . . C23 H28B 2.7656 no . . C23 H28C 3.3635 no . . C23 H29A 2.7013 no . . C23 H29B 2.6915 no . . C23 H29C 3.3370 no . . C23 H34C 3.5542 no . . C24 H4A 3.2616 no . . C24 H15 3.4341 no . . C24 H20 2.6602 no . . C25 H16B 3.5469 no . . C25 H16C 3.3513 no . . C25 H20 3.0599 no . . C25 H26A 2.5333 no . . C25 H26B 2.5716 no . . C25 H26C 3.2156 no . . C25 H34A 3.2959 no . . C25 H34C 3.5868 no . . C26 H20 2.8514 no . . C26 H25A 2.5769 no . . C26 H25B 2.5369 no . . C26 H25C 3.2121 no . . C27 H4B 3.1739 no . . C27 H22 2.6446 no . . C28 H22 2.8549 no . . C28 H29A 2.7611 no . . C28 H29B 3.3513 no . . C28 H29C 2.6461 no . . C29 H22 3.0438 no . . C29 H28A 3.3600 no . . C29 H28B 2.7260 no . . C29 H28C 2.6641 no . . C29 H35C 3.5786 no . . C34 H25C 3.2185 no . . C34 H35A 2.6935 no . . C34 H35B 3.3161 no . . C34 H35C 2.6034 no . . C34 H36A 2.6619 no . . C34 H36B 3.2705 no . . C34 H36C 2.5742 no . . C35 H34A 3.3190 no . . C35 H34B 2.6907 no . . C35 H34C 2.5988 no . . C35 H36A 3.2724 no . . C35 H36B 2.5470 no . . C35 H36C 2.6767 no . . C36 H34A 2.6545 no . . C36 H34B 2.6429 no . . C36 H34C 3.2461 no . . C36 H35A 2.6434 no . . C36 H35B 2.6470 no . . C36 H35C 3.2472 no . . H3A H4A 2.7338 no . . H3A H4B 2.2610 no . . H3A H12 2.3900 no . . H3B H4A 2.2612 no . . H3B H4B 2.8111 no . . H3B H15 2.4834 no . . H3B H17A 2.8729 no . . H3B H24 3.4362 no . . H4A H15 3.5549 no . . H4A H24 2.6366 no . . H4A H26C 3.0840 no . . H4B H27 2.5002 no . . H4B H28A 3.1231 no . . H8 H9 2.3496 no . . H8 H12 3.5744 no . . H8 H13B 2.8781 no . . H8 H14A 2.1885 no . . H8 H14B 2.9322 no . . H9 H10 2.3273 no . . H10 H16A 2.4553 no . . H10 H16B 3.4157 no . . H10 H17A 3.2878 no . . H10 H17B 2.3429 no . . H12 H13A 2.3634 no . . H12 H13B 2.8699 no . . H12 H13C 2.3699 no . . H12 H14A 2.8904 no . . H12 H14B 2.3975 no . . H12 H14C 2.3861 no . . H12 H27 3.5547 no . . H13A H14C 3.5640 no . . H13A H29B 3.2952 no . . H13B H14A 2.5464 no . . H13B H14C 2.9847 no . . H13C H14A 2.9472 no . . H13C H14B 3.5506 no . . H13C H14C 2.4492 no . . H15 H16A 2.8631 no . . H15 H16B 2.3680 no . . H15 H16C 2.3547 no . . H15 H17A 2.3981 no . . H15 H17B 2.8920 no . . H15 H17C 2.3942 no . . H15 H24 2.5244 no . . H15 H25B 3.4277 no . . H15 H25C 3.4424 no . . H16A H17A 3.5553 no . . H16A H17B 2.4754 no . . H16A H17C 2.9160 no . . H16B H17B 3.5713 no . . H16B H17C 3.5390 no . . H16B H25B 3.3038 no . . H16B H25C 2.9461 no . . H16C H17A 3.5264 no . . H16C H17B 2.9346 no . . H16C H17C 2.4224 no . . H16C H24 3.5409 no . . H16C H25B 2.7020 no . . H16C H25C 3.1824 no . . H20 H21 2.3073 no . . H20 H24 3.5947 no . . H20 H25A 2.5849 no . . H20 H25C 3.4931 no . . H20 H26B 2.3287 no . . H20 H26C 3.1839 no . . H20 H34C 3.3541 no . . H21 H22 2.3110 no . . H21 H34C 3.5766 no . . H22 H27 3.5877 no . . H22 H28A 3.2458 no . . H22 H28B 2.3172 no . . H22 H29A 2.5400 no . . H22 H29B 3.5539 no . . H22 H35C 3.5888 no . . H24 H25A 2.7994 no . . H24 H25B 2.2611 no . . H24 H25C 2.2921 no . . H24 H26A 2.2444 no . . H24 H26B 2.7866 no . . H24 H26C 2.2773 no . . H25A H26A 2.8498 no . . H25A H26B 2.3991 no . . H25A H26C 3.4786 no . . H25A H34A 3.1860 no . . H25A H34C 3.4163 no . . H25B H26A 2.3145 no . . H25B H26B 2.8470 no . . H25B H26C 3.4299 no . . H25C H26A 3.4234 no . . H25C H26B 3.4720 no . . H25C H34A 2.5547 no . . H25C H34C 3.0421 no . . H27 H28A 2.3344 no . . H27 H28B 2.8449 no . . H27 H28C 2.3307 no . . H27 H29A 2.8676 no . . H27 H29B 2.3418 no . . H27 H29C 2.3801 no . . H28A H29C 3.5401 no . . H28B H29A 2.6151 no . . H28B H29C 2.9425 no . . H28C H29A 3.0229 no . . H28C H29B 3.5311 no . . H28C H29C 2.4248 no . . H29A H35C 2.9878 no . . H29B H35C 3.2761 no . . H34A H35C 3.4898 no . . H34A H36A 2.5189 no . . H34A H36B 3.5651 no . . H34A H36C 2.8806 no . . H34B H35A 2.5503 no . . H34B H35B 3.5967 no . . H34B H35C 2.9278 no . . H34B H36A 2.9935 no . . H34B H36B 3.5137 no . . H34B H36C 2.4116 no . . H34C H35A 2.9261 no . . H34C H35B 3.4838 no . . H34C H35C 2.3549 no . . H34C H36A 3.5292 no . . H34C H36C 3.4603 no . . H35A H36A 3.5661 no . . H35A H36B 2.8286 no . . H35A H36C 2.5261 no . . H35B H36A 3.5064 no . . H35B H36B 2.3908 no . . H35B H36C 3.0265 no . . H35C H36B 3.4438 no . . H35C H36C 3.5356 no . . Au1 H4B 3.5188 no . 18_546 Au1 H10 3.4570 no . 4_667 Au1 H16A 3.0638 no . 4_667 O31 H3B 3.3884 no . 18_546 O31 H4A 2.4736 no . 18_546 O31 H4B 3.0604 no . 18_546 O31 H10 2.4100 no . 4_667 O31 H16A 2.7351 no . 4_667 O31 H17B 2.7772 no . 4_667 O32 H3A 3.2610 no . 18_546 O32 H3B 2.5635 no . 18_546 O32 H4A 2.7077 no . 18_546 O32 H4B 3.5636 no . 18_546 C3 H13A 3.4409 no . 17_556 C3 H29B 3.1556 no . 17_556 C4 H13A 3.4809 no . 17_556 C8 H28A 3.2816 no . 18_546 C8 H28C 3.3088 no . 18_546 C9 H16B 3.4563 no . 4_667 C9 H25C 3.5613 no . 4_667 C9 H28A 3.5528 no . 18_546 C9 H34A 3.3657 no . 4_667 C10 H16B 3.0578 no . 4_667 C10 H34A 3.3840 no . 4_667 C10 H36A 3.3223 no . 4_667 C11 H16B 3.4417 no . 4_667 C12 H13C 3.2452 no . 17_556 C13 H3A 3.2580 no . 18_546 C13 H4B 3.2755 no . 18_546 C13 H12 3.1515 no . 18_546 C14 H13C 3.1507 no . 17_556 C16 H16B 3.2553 no . 4_667 C16 H28A 3.3879 no . 9_565 C17 H4A 3.4466 no . 9_565 C17 H26C 2.8331 no . 9_565 C17 H35B 3.2982 no . 17_556 C18 H17C 3.2175 no . 14_654 C19 H17C 3.0353 no . 14_654 C20 H17C 3.0985 no . 14_654 C20 H35A 3.5096 no . 12_556 C20 H35B 3.4445 no . 12_556 C20 H36B 3.5424 no . 12_556 C21 H17C 3.3526 no . 14_654 C21 H26A 3.4427 no . 14_654 C21 H36B 3.1629 no . 12_556 C22 H17C 3.5818 no . 14_654 C22 H26A 3.3074 no . 14_654 C23 H17C 3.5374 no . 14_654 C25 H9 3.4623 no . 4_667 C25 H28B 3.5324 no . 9_565 C26 H17A 3.5328 no . 14_654 C26 H17B 3.5187 no . 14_654 C26 H17C 3.4884 no . 14_654 C27 H13B 3.4749 no . 17_556 C28 H8 3.3276 no . 17_556 C28 H13B 3.2428 no . 17_556 C28 H16C 3.4045 no . 14_654 C28 H25B 3.2197 no . 14_654 C29 H3A 3.0671 no . 18_546 C34 H10 3.5903 no . 4_667 C35 H17A 3.4761 no . 18_546 C35 H20 3.2521 no . 11_456 C35 H26B 3.3345 no . 11_456 C36 H10 3.5321 no . 4_667 C36 H21 3.1668 no . 11_456 H3A O32 3.2610 no . 17_556 H3A C13 3.2580 no . 17_556 H3A C29 3.0671 no . 17_556 H3A H13A 2.6662 no . 17_556 H3A H13B 3.4432 no . 17_556 H3A H13C 3.1764 no . 17_556 H3A H29A 3.5514 no . 17_556 H3A H29B 2.4584 no . 17_556 H3A H29C 2.8409 no . 17_556 H3B O31 3.3884 no . 17_556 H3B O32 2.5635 no . 17_556 H3B H29B 3.0013 no . 17_556 H3B H35B 3.0705 no . 17_556 H4A O31 2.4736 no . 17_556 H4A O32 2.7077 no . 17_556 H4A C17 3.4466 no . 14_654 H4A H16A 3.4615 no . 14_654 H4A H17B 2.7818 no . 14_654 H4A H17C 3.2266 no . 14_654 H4A H36B 3.5041 no . 17_556 H4B Au1 3.5188 no . 17_556 H4B O31 3.0604 no . 17_556 H4B O32 3.5636 no . 17_556 H4B C13 3.2755 no . 17_556 H4B H13A 2.7389 no . 17_556 H4B H13B 2.9528 no . 17_556 H4B H16A 3.2344 no . 14_654 H4B H16C 3.3632 no . 14_654 H8 C28 3.3276 no . 18_546 H8 H28A 3.1042 no . 18_546 H8 H28C 2.6970 no . 18_546 H9 C25 3.4623 no . 4_667 H9 H25A 3.4105 no . 4_667 H9 H25B 3.4555 no . 4_667 H9 H25C 2.9700 no . 4_667 H9 H28A 3.5481 no . 18_546 H9 H34A 2.7358 no . 4_667 H10 Au1 3.4570 no . 4_667 H10 O31 2.4100 no . 4_667 H10 C34 3.5903 no . 4_667 H10 C36 3.5321 no . 4_667 H10 H16B 3.0559 no . 4_667 H10 H25C 3.5592 no . 4_667 H10 H34A 2.7472 no . 4_667 H10 H36A 2.6570 no . 4_667 H12 C13 3.1515 no . 17_556 H12 H13A 3.2838 no . 17_556 H12 H13B 3.1534 no . 17_556 H12 H13C 2.5400 no . 17_556 H13A C3 3.4409 no . 18_546 H13A C4 3.4809 no . 18_546 H13A H3A 2.6662 no . 18_546 H13A H4B 2.7389 no . 18_546 H13A H12 3.2838 no . 18_546 H13B C27 3.4749 no . 18_546 H13B C28 3.2428 no . 18_546 H13B H3A 3.4432 no . 18_546 H13B H4B 2.9528 no . 18_546 H13B H12 3.1534 no . 18_546 H13B H27 2.7699 no . 18_546 H13B H28A 3.0601 no . 18_546 H13B H28C 2.8263 no . 18_546 H13C C12 3.2452 no . 18_546 H13C C14 3.1507 no . 18_546 H13C H3A 3.1764 no . 18_546 H13C H12 2.5400 no . 18_546 H13C H13C 3.5827 no . 17_556 H13C H13C 3.5827 no . 18_546 H13C H14B 3.1446 no . 18_546 H13C H14C 2.6754 no . 18_546 H14A H14B 3.4005 no . 2_655 H14A H14C 3.4990 no . 2_655 H14A H28C 3.4617 no . 18_546 H14B H13C 3.1446 no . 17_556 H14B H14A 3.4005 no . 3_665 H14B H29C 2.8500 no . 17_556 H14C H13C 2.6754 no . 17_556 H14C H14A 3.4990 no . 3_665 H14C H14C 3.3812 no . 2_655 H14C H14C 3.3812 no . 3_665 H14C H14C 3.5027 no . 17_556 H14C H14C 3.5027 no . 18_546 H16A Au1 3.0638 no . 4_667 H16A O31 2.7351 no . 4_667 H16A H4A 3.4615 no . 9_565 H16A H4B 3.2344 no . 9_565 H16A H16B 2.8477 no . 4_667 H16B C9 3.4563 no . 4_667 H16B C10 3.0578 no . 4_667 H16B C11 3.4417 no . 4_667 H16B C16 3.2553 no . 4_667 H16B H10 3.0559 no . 4_667 H16B H16A 2.8477 no . 4_667 H16B H16B 2.8393 no . 4_667 H16C C28 3.4045 no . 9_565 H16C H4B 3.3632 no . 9_565 H16C H28A 2.5035 no . 9_565 H17A C26 3.5328 no . 9_565 H17A C35 3.4761 no . 17_556 H17A H26B 3.5287 no . 9_565 H17A H26C 2.7102 no . 9_565 H17A H35B 2.5592 no . 17_556 H17B O31 2.7772 no . 4_667 H17B C26 3.5187 no . 9_565 H17B H4A 2.7818 no . 9_565 H17B H26C 2.5581 no . 9_565 H17B H36A 2.8122 no . 4_667 H17C C18 3.2175 no . 9_565 H17C C19 3.0353 no . 9_565 H17C C20 3.0985 no . 9_565 H17C C21 3.3526 no . 9_565 H17C C22 3.5818 no . 9_565 H17C C23 3.5374 no . 9_565 H17C C26 3.4884 no . 9_565 H17C H4A 3.2266 no . 9_565 H17C H20 3.5005 no . 9_565 H17C H26C 2.7492 no . 9_565 H17C H35B 3.1893 no . 17_556 H20 C35 3.2521 no . 12_556 H20 H17C 3.5005 no . 14_654 H20 H35A 2.6895 no . 12_556 H20 H35B 2.9639 no . 12_556 H20 H36B 3.2748 no . 12_556 H20 H36C 3.3113 no . 12_556 H21 C36 3.1668 no . 12_556 H21 H26A 3.0536 no . 14_654 H21 H36B 2.5081 no . 12_556 H21 H36C 2.9664 no . 12_556 H22 H25B 3.3760 no . 14_654 H22 H26A 2.8200 no . 14_654 H25A H9 3.4105 no . 4_667 H25A H28B 3.5484 no . 9_565 H25B C28 3.2197 no . 9_565 H25B H9 3.4555 no . 4_667 H25B H22 3.3760 no . 9_565 H25B H28A 2.8523 no . 9_565 H25B H28B 2.6945 no . 9_565 H25C C9 3.5613 no . 4_667 H25C H9 2.9700 no . 4_667 H25C H10 3.5592 no . 4_667 H26A C21 3.4427 no . 9_565 H26A C22 3.3074 no . 9_565 H26A H21 3.0536 no . 9_565 H26A H22 2.8200 no . 9_565 H26A H36B 3.2941 no . 17_556 H26B C35 3.3345 no . 12_556 H26B H17A 3.5287 no . 14_654 H26B H35A 2.8480 no . 12_556 H26B H35B 3.0662 no . 12_556 H26B H35C 3.5996 no . 12_556 H26C C17 2.8331 no . 14_654 H26C H17A 2.7102 no . 14_654 H26C H17B 2.5581 no . 14_654 H26C H17C 2.7492 no . 14_654 H26C H35B 3.5128 no . 12_556 H26C H36A 3.4216 no . 17_556 H26C H36B 3.2192 no . 17_556 H27 H13B 2.7699 no . 17_556 H28A C8 3.2816 no . 17_556 H28A C9 3.5528 no . 17_556 H28A C16 3.3879 no . 14_654 H28A H8 3.1042 no . 17_556 H28A H9 3.5481 no . 17_556 H28A H13B 3.0601 no . 17_556 H28A H16C 2.5035 no . 14_654 H28A H25B 2.8523 no . 14_654 H28B C25 3.5324 no . 14_654 H28B H25A 3.5484 no . 14_654 H28B H25B 2.6945 no . 14_654 H28C C8 3.3088 no . 17_556 H28C H8 2.6970 no . 17_556 H28C H13B 2.8263 no . 17_556 H28C H14A 3.4617 no . 17_556 H29A H3A 3.5514 no . 18_546 H29B C3 3.1556 no . 18_546 H29B H3A 2.4584 no . 18_546 H29B H3B 3.0013 no . 18_546 H29C H3A 2.8409 no . 18_546 H29C H14B 2.8500 no . 18_546 H34A C9 3.3657 no . 4_667 H34A C10 3.3840 no . 4_667 H34A H9 2.7358 no . 4_667 H34A H10 2.7472 no . 4_667 H35A C20 3.5096 no . 11_456 H35A H20 2.6895 no . 11_456 H35A H26B 2.8480 no . 11_456 H35B C17 3.2982 no . 18_546 H35B C20 3.4445 no . 11_456 H35B H3B 3.0705 no . 18_546 H35B H17A 2.5592 no . 18_546 H35B H17C 3.1893 no . 18_546 H35B H20 2.9639 no . 11_456 H35B H26B 3.0662 no . 11_456 H35B H26C 3.5128 no . 11_456 H35C H26B 3.5996 no . 11_456 H36A C10 3.3223 no . 4_667 H36A H10 2.6570 no . 4_667 H36A H17B 2.8122 no . 4_667 H36A H26C 3.4216 no . 18_546 H36B C20 3.5424 no . 11_456 H36B C21 3.1629 no . 11_456 H36B H4A 3.5041 no . 18_546 H36B H20 3.2748 no . 11_456 H36B H21 2.5081 no . 11_456 H36B H26A 3.2941 no . 18_546 H36B H26C 3.2192 no . 18_546 H36C H20 3.3113 no . 11_456 H36C H21 2.9664 no . 11_456 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 950319'