# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2020 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_ch_mh_0306 _database_code_depnum_ccdc_archive 'CCDC 1980226' loop_ _audit_author_name _audit_author_address 'Cynthia Hong' ;University of California, Berkeley United States of America ; _audit_update_record ; 2020-01-27 deposited with the CCDC. 2020-03-11 downloaded from the CCDC. ; _chemical_name_common 'compound 1' _chemical_name_systematic ? _chemical_formula_moiety 'C38 H37 Au N3 O2, C2 F6 N O4 S2, 2(C4 H8 O2), H2 O' _chemical_formula_sum 'C48 H55 Au F6 N4 O11 S2' _chemical_formula_weight 1239.04 _chemical_absolute_configuration ad _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.1199(2) _cell_length_b 23.4191(6) _cell_length_c 23.6083(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5042.3(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 30502 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.9370 _cell_measurement_theta_min 3.3210 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.632 _exptl_crystal_F_000 2496 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_absorpt_coefficient_mu 3.086 _shelx_estimated_absorpt_T_max 0.861 _shelx_estimated_absorpt_T_min 0.458 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.28251 _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.45f (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 100(2) _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom DW system, Pilatus 200K' _diffrn_detector 'CCD plate' _diffrn_detector_type 'Pilatus 200K' _diffrn_reflns_number 148806 _diffrn_reflns_av_R_equivalents 0.1034 _diffrn_reflns_av_unetI/netI 0.0573 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.918 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.698 _diffrn_reflns_theta_min 3.316 _reflns_Friedel_coverage 0.772 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.891 _reflns_number_gt 11664 _reflns_number_total 13136 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_data_collection 'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)' _computing_cell_refinement 'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.45f (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _refine_diff_density_max 0.623 _refine_diff_density_min -0.718 _refine_diff_density_rms 0.110 _refine_ls_abs_structure_details ; Flack x determined using 4640 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.009(3) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 669 _refine_ls_number_reflns 13136 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0309 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+0.9245P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0512 _refine_ls_wR_factor_ref 0.0529 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C26(H26), C18(H18) 2.b Secondary CH2 refined with riding coordinates: C1(H1C,H1D), C9(H9A,H9B), C17(H17A,H17B), C4(H4A,H4B), C2(H2A,H2B), C19(H19A, H19B), C10(H10A,H10B), C46(H46A,H46B), C12(H12A,H12B), C11(H11A,H11B), C3(H3A, H3B), C42(H42A,H42B) 2.c Aromatic/amide H refined with riding coordinates: C24(H24), C37(H37), C28(H28), C23(H23), C14(H14), C30(H30), C36(H36), C21(H21), C34(H34), C29(H29), C35(H35), C31(H31), C22(H22) 2.d Idealised Me refined as rotating group: C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C), C45(H45A,H45B, H45C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.68733(2) 0.71426(2) 0.23408(2) 0.01273(4) Uani 1 1 d . . . . . S2 S 0.77555(12) 0.51033(5) 0.04192(5) 0.0217(3) Uani 1 1 d . . . . . S1 S 0.60714(14) 0.41308(5) 0.06203(6) 0.0277(3) Uani 1 1 d . . . . . O1 O 0.4872(3) 0.73116(15) 0.27786(14) 0.0184(7) Uani 1 1 d . . . . . F1 F 0.4307(4) 0.47253(13) -0.00303(14) 0.0377(8) Uani 1 1 d . . . . . F4 F 1.0528(3) 0.51920(16) 0.01863(16) 0.0478(9) Uani 1 1 d . . . . . F3 F 0.3427(4) 0.39244(14) 0.02596(15) 0.0440(9) Uani 1 1 d . . . . . F2 F 0.3563(3) 0.46413(15) 0.08293(16) 0.0442(9) Uani 1 1 d . . . . . O10 O 0.5006(3) 0.70695(16) 0.38772(14) 0.0266(8) Uani 1 1 d . . . . . F6 F 1.0099(4) 0.49023(19) 0.10347(16) 0.0538(10) Uani 1 1 d . . . . . N3 N 0.5398(4) 0.65970(15) 0.12706(16) 0.0124(7) Uani 1 1 d . . . . . N1 N 0.4983(4) 0.61008(15) 0.19998(17) 0.0149(7) Uani 1 1 d . . . . . O6 O 0.7766(4) 0.56611(14) 0.06640(17) 0.0316(9) Uani 1 1 d . . . . . O5 O 0.7470(4) 0.50552(16) -0.01704(18) 0.0308(8) Uani 1 1 d . . . . . C38 C 0.8073(5) 0.77136(16) 0.28038(17) 0.0170(9) Uani 1 1 d . . . . . O9 O 0.6461(3) 0.71094(17) 0.46306(15) 0.0315(8) Uani 1 1 d . . . . . F5 F 0.9823(4) 0.43291(16) 0.0335(2) 0.0588(12) Uani 1 1 d . . . . . N2 N 0.4249(4) 0.58215(15) 0.15662(17) 0.0166(8) Uani 1 1 d . . . . . O2 O 0.4125(3) 0.65732(13) 0.02279(14) 0.0194(7) Uani 1 1 d . . . . . C15 C 0.5696(4) 0.65717(17) 0.18317(19) 0.0137(9) Uani 1 1 d . . . . . O7 O 0.7969(4) 0.94751(15) 0.18070(17) 0.0349(9) Uani 1 1 d . . . . . C24 C 0.4655(4) 0.7912(2) 0.13132(19) 0.0169(9) Uani 1 1 d . . . . . H24 H 0.4777 0.7776 0.1689 0.020 Uiso 1 1 calc R . . . . C37 C 0.7605(5) 0.80163(18) 0.3273(2) 0.0190(10) Uani 1 1 d . . . . . H37 H 0.6632 0.7969 0.3408 0.023 Uiso 1 1 calc R . . . . O8 O 0.5988(4) 0.90058(17) 0.21150(17) 0.0366(9) Uani 1 1 d . . . . . C33 C 0.9513(4) 0.77914(17) 0.2598(2) 0.0170(8) Uani 1 1 d . . . . . O3 O 0.6642(5) 0.38630(15) 0.01281(18) 0.0433(10) Uani 1 1 d . . . . . C28 C 0.9116(5) 0.66342(19) 0.1536(2) 0.0179(9) Uani 1 1 d . . . . . H28 H 0.8384 0.6368 0.1427 0.021 Uiso 1 1 calc R . . . . O4 O 0.5775(5) 0.37862(18) 0.11078(19) 0.0463(11) Uani 1 1 d . . . . . C16 C 0.4534(4) 0.61362(18) 0.11287(19) 0.0144(9) Uani 1 1 d . . . . . N4 N 0.6866(5) 0.46953(16) 0.08254(16) 0.0248(8) Uani 1 1 d . . . . . C26 C 0.5901(4) 0.70167(17) 0.08530(19) 0.0140(9) Uani 1 1 d . . . . . H26 H 0.6981 0.7074 0.0898 0.017 Uiso 1 1 calc R . . . . C7 C 0.5044(4) 0.58478(17) 0.25567(19) 0.0142(9) Uani 1 1 d . . . . . C6 C 0.6243(4) 0.54915(17) 0.2676(2) 0.0169(8) Uani 1 1 d . . . . . C47 C 0.6150(5) 0.6939(2) 0.4111(2) 0.0236(10) Uani 1 1 d . . . . . C23 C 0.3980(5) 0.84355(19) 0.1214(2) 0.0201(10) Uani 1 1 d . . . . . H23 H 0.3626 0.8657 0.1522 0.024 Uiso 1 1 calc R . . . . C1 C 0.7338(5) 0.5348(2) 0.2213(2) 0.0239(11) Uani 1 1 d . . . . . H1C H 0.7647 0.5706 0.2025 0.029 Uiso 1 1 calc R . . . . H1D H 0.6847 0.5107 0.1926 0.029 Uiso 1 1 calc R . . . . C14 C 0.5216(5) 0.53680(19) 0.3603(2) 0.0207(10) Uani 1 1 d . . . . . H14 H 0.5293 0.5213 0.3974 0.025 Uiso 1 1 calc R . . . . C27 C 0.8822(4) 0.70387(18) 0.19488(19) 0.0161(9) Uani 1 1 d . . . . . C5 C 0.6331(5) 0.52523(18) 0.3212(2) 0.0172(9) Uani 1 1 d . . . . . C30 C 1.1541(4) 0.70206(19) 0.1430(2) 0.0219(11) Uani 1 1 d . . . . . H30 H 1.2467 0.7019 0.1246 0.026 Uiso 1 1 calc R . . . . C36 C 0.8558(5) 0.8392(2) 0.3548(2) 0.0243(11) Uani 1 1 d . . . . . H36 H 0.8243 0.8592 0.3876 0.029 Uiso 1 1 calc R . . . . C9 C 0.2538(4) 0.62722(18) 0.27507(19) 0.0178(9) Uani 1 1 d . . . . . H9A H 0.1953 0.6029 0.2493 0.021 Uiso 1 1 calc R . . . . H9B H 0.2843 0.6615 0.2536 0.021 Uiso 1 1 calc R . . . . C20 C 0.4984(4) 0.77833(19) 0.03073(18) 0.0156(9) Uani 1 1 d . . . . . C17 C 0.4052(5) 0.60454(19) 0.0528(2) 0.0182(9) Uani 1 1 d . . . . . H17A H 0.4694 0.5760 0.0343 0.022 Uiso 1 1 calc R . . . . H17B H 0.3034 0.5898 0.0522 0.022 Uiso 1 1 calc R . . . . C21 C 0.4340(5) 0.83130(19) 0.0206(2) 0.0206(10) Uani 1 1 d . . . . . H21 H 0.4252 0.8455 -0.0170 0.025 Uiso 1 1 calc R . . . . C43 C 0.6988(6) 0.9330(2) 0.2207(2) 0.0282(11) Uani 1 1 d . . . . . C25 C 0.5143(4) 0.75931(18) 0.0862(2) 0.0148(9) Uani 1 1 d . . . . . C39 C 0.4239(6) 0.4375(2) 0.0412(2) 0.0309(12) Uani 1 1 d . . . . . C13 C 0.4008(4) 0.56991(19) 0.3473(2) 0.0176(9) Uani 1 1 d . . . . . C4 C 0.7605(5) 0.4874(2) 0.3379(2) 0.0223(10) Uani 1 1 d . . . . . H4A H 0.7256 0.4576 0.3645 0.027 Uiso 1 1 calc R . . . . H4B H 0.8353 0.5106 0.3577 0.027 Uiso 1 1 calc R . . . . C8 C 0.3897(5) 0.59462(18) 0.2933(2) 0.0164(9) Uani 1 1 d . . . . . C34 C 1.0449(5) 0.81763(19) 0.2870(2) 0.0242(11) Uani 1 1 d . . . . . H34 H 1.1415 0.8235 0.2732 0.029 Uiso 1 1 calc R . . . . C41 C 0.8414(7) 0.8621(3) 0.1253(3) 0.0489(16) Uani 1 1 d . . . . . H41A H 0.8262 0.8446 0.0880 0.073 Uiso 1 1 calc GR . . . . H41B H 0.7931 0.8389 0.1544 0.073 Uiso 1 1 calc GR . . . . H41C H 0.9467 0.8642 0.1333 0.073 Uiso 1 1 calc GR . . . . C40 C 0.9661(6) 0.4858(2) 0.0505(3) 0.0345(13) Uani 1 1 d . . . . . C29 C 1.0496(5) 0.6622(2) 0.1281(2) 0.0207(10) Uani 1 1 d . . . . . H29 H 1.0716 0.6339 0.1005 0.025 Uiso 1 1 calc R . . . . C35 C 0.9965(5) 0.8471(2) 0.3341(2) 0.0275(11) Uani 1 1 d . . . . . H35 H 1.0606 0.8732 0.3524 0.033 Uiso 1 1 calc R . . . . C2 C 0.8699(5) 0.5036(2) 0.2429(2) 0.0285(12) Uani 1 1 d . . . . . H2A H 0.9202 0.4849 0.2107 0.034 Uiso 1 1 calc R . . . . H2B H 0.9386 0.5315 0.2598 0.034 Uiso 1 1 calc R . . . . C18 C 0.5582(5) 0.68064(19) 0.0247(2) 0.0178(9) Uani 1 1 d . . . . . H18 H 0.6335 0.6528 0.0112 0.021 Uiso 1 1 calc R . . . . C48 C 0.7349(5) 0.6593(2) 0.3857(2) 0.0283(11) Uani 1 1 d . . . . . H48A H 0.6998 0.6413 0.3507 0.043 Uiso 1 1 calc GR . . . . H48B H 0.7654 0.6297 0.4125 0.043 Uiso 1 1 calc GR . . . . H48C H 0.8185 0.6841 0.3770 0.043 Uiso 1 1 calc GR . . . . C32 C 0.9906(4) 0.74260(19) 0.2123(2) 0.0179(9) Uani 1 1 d . . . . . C31 C 1.1259(5) 0.7421(2) 0.1844(2) 0.0216(10) Uani 1 1 d . . . . . H31 H 1.1987 0.7694 0.1940 0.026 Uiso 1 1 calc R . . . . C22 C 0.3827(5) 0.8632(2) 0.0663(2) 0.0220(10) Uani 1 1 d . . . . . H22 H 0.3366 0.8989 0.0596 0.026 Uiso 1 1 calc R . . . . C19 C 0.5569(5) 0.73516(19) -0.0106(2) 0.0195(10) Uani 1 1 d . . . . . H19A H 0.6568 0.7454 -0.0235 0.023 Uiso 1 1 calc R . . . . H19B H 0.4918 0.7313 -0.0439 0.023 Uiso 1 1 calc R . . . . C10 C 0.1577(5) 0.6456(2) 0.3246(2) 0.0270(11) Uani 1 1 d . . . . . H10A H 0.0609 0.6582 0.3103 0.032 Uiso 1 1 calc R . . . . H10B H 0.2039 0.6783 0.3443 0.032 Uiso 1 1 calc R . . . . C46 C 0.5342(6) 0.7433(3) 0.4933(3) 0.0392(15) Uani 1 1 d . . . . . H46A H 0.4471 0.7190 0.5004 0.047 Uiso 1 1 calc R . . . . H46B H 0.5033 0.7768 0.4707 0.047 Uiso 1 1 calc R . . . . C44 C 0.7262(6) 0.9618(2) 0.2757(2) 0.0336(13) Uani 1 1 d . . . . . H44A H 0.7819 0.9363 0.3005 0.050 Uiso 1 1 calc GR . . . . H44B H 0.6324 0.9714 0.2936 0.050 Uiso 1 1 calc GR . . . . H44C H 0.7825 0.9969 0.2692 0.050 Uiso 1 1 calc GR . . . . C12 C 0.2839(5) 0.5804(2) 0.3915(2) 0.0228(10) Uani 1 1 d . . . . . H12A H 0.2721 0.5455 0.4147 0.027 Uiso 1 1 calc R . . . . H12B H 0.3164 0.6115 0.4169 0.027 Uiso 1 1 calc R . . . . C11 C 0.1374(5) 0.5961(2) 0.3660(2) 0.0278(11) Uani 1 1 d . . . . . H11A H 0.0684 0.6074 0.3964 0.033 Uiso 1 1 calc R . . . . H11B H 0.0957 0.5628 0.3459 0.033 Uiso 1 1 calc R . . . . C3 C 0.8296(6) 0.4591(2) 0.2867(2) 0.0307(12) Uani 1 1 d . . . . . H3A H 0.9187 0.4380 0.2985 0.037 Uiso 1 1 calc R . . . . H3B H 0.7599 0.4314 0.2701 0.037 Uiso 1 1 calc R . . . . C42 C 0.7783(6) 0.9203(3) 0.1255(3) 0.0422(15) Uani 1 1 d . . . . . H42A H 0.8271 0.9437 0.0961 0.051 Uiso 1 1 calc R . . . . H42B H 0.6726 0.9183 0.1162 0.051 Uiso 1 1 calc R . . . . C45 C 0.6005(7) 0.7622(3) 0.5482(3) 0.0453(16) Uani 1 1 d . . . . . H45A H 0.6843 0.7872 0.5406 0.068 Uiso 1 1 calc GR . . . . H45B H 0.6334 0.7287 0.5696 0.068 Uiso 1 1 calc GR . . . . H45C H 0.5270 0.7830 0.5704 0.068 Uiso 1 1 calc GR . . . . O11 O 0.4154(4) 0.83885(16) 0.27707(18) 0.0245(8) Uani 1 1 d . . . . . H11C H 0.404(5) 0.850(2) 0.306(3) 0.016(16) Uiso 1 1 d . . . . . H11D H 0.482(5) 0.858(2) 0.256(2) 0.025(14) Uiso 1 1 d . . . . . H1A H 0.491(4) 0.721(2) 0.313(2) 0.010(11) Uiso 1 1 d . . . . . H1B H 0.462(7) 0.767(3) 0.280(3) 0.06(2) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01227(6) 0.01357(6) 0.01236(7) 0.00025(7) -0.00065(7) -0.00067(7) S2 0.0258(6) 0.0180(5) 0.0212(6) 0.0029(5) 0.0015(5) 0.0007(4) S1 0.0418(7) 0.0180(6) 0.0231(7) 0.0035(5) 0.0060(6) -0.0025(5) O1 0.0159(14) 0.0251(19) 0.014(2) -0.0013(13) 0.0018(12) -0.0006(12) F1 0.0494(19) 0.0323(17) 0.0315(19) 0.0035(15) -0.0112(15) -0.0098(15) F4 0.0309(16) 0.061(2) 0.052(2) 0.0133(19) 0.0116(16) -0.0025(16) F3 0.054(2) 0.0392(18) 0.038(2) -0.0043(15) -0.0018(16) -0.0247(16) F2 0.0387(18) 0.052(2) 0.042(2) -0.0175(18) 0.0070(15) -0.0023(15) O10 0.0251(16) 0.033(2) 0.0215(18) 0.0022(17) -0.0021(14) -0.0014(16) F6 0.0367(18) 0.087(3) 0.037(2) 0.016(2) -0.0069(16) 0.0080(18) N3 0.0126(17) 0.0119(17) 0.0127(19) 0.0024(14) 0.0001(14) 0.0009(13) N1 0.0159(17) 0.0147(18) 0.014(2) -0.0002(15) 0.0011(15) -0.0009(14) O6 0.034(2) 0.0214(17) 0.040(2) -0.0033(16) -0.0005(16) -0.0012(14) O5 0.0416(17) 0.0318(19) 0.0191(18) 0.0090(15) -0.0016(14) -0.0075(15) C38 0.0187(18) 0.0141(19) 0.018(2) 0.0004(14) -0.0049(19) -0.0008(17) O9 0.0395(19) 0.0323(18) 0.0226(18) -0.0065(18) -0.0080(14) 0.0147(17) F5 0.051(2) 0.041(2) 0.084(3) 0.006(2) 0.020(2) 0.0225(17) N2 0.0194(18) 0.0136(18) 0.017(2) -0.0033(16) -0.0024(16) -0.0008(15) O2 0.0233(16) 0.0192(16) 0.0157(17) 0.0013(13) -0.0016(13) -0.0020(13) C15 0.0095(18) 0.015(2) 0.016(2) 0.0008(17) -0.0021(17) 0.0004(16) O7 0.0305(19) 0.0319(19) 0.042(2) -0.0024(17) 0.0071(19) -0.0040(17) C24 0.021(2) 0.016(2) 0.014(2) 0.0017(19) -0.0031(16) -0.0033(19) C37 0.018(2) 0.018(2) 0.021(2) -0.0008(18) -0.0031(18) 0.0005(16) O8 0.0334(19) 0.044(2) 0.032(2) -0.0025(18) 0.0014(16) -0.0137(17) C33 0.0199(18) 0.0123(19) 0.019(2) 0.003(2) -0.0041(18) -0.0012(16) O3 0.065(3) 0.0216(18) 0.043(2) -0.0117(17) 0.020(2) -0.0029(19) C28 0.017(2) 0.019(2) 0.018(2) 0.0013(18) -0.0021(18) 0.0006(17) O4 0.066(3) 0.037(2) 0.036(3) 0.019(2) 0.001(2) -0.011(2) C16 0.014(2) 0.016(2) 0.013(2) -0.0020(18) 0.0018(17) 0.0020(17) N4 0.032(2) 0.0242(19) 0.018(2) 0.0022(16) 0.005(2) 0.000(2) C26 0.0143(19) 0.012(2) 0.015(2) 0.0035(17) 0.0026(16) -0.0009(15) C7 0.0191(19) 0.0116(19) 0.012(2) 0.0011(16) -0.0008(16) -0.0032(16) C6 0.0173(17) 0.0153(19) 0.018(2) -0.001(2) -0.002(2) -0.0017(15) C47 0.032(2) 0.019(2) 0.021(3) 0.002(2) 0.000(2) -0.0029(19) C23 0.026(2) 0.019(2) 0.016(2) -0.0052(19) -0.0001(19) 0.0029(19) C1 0.025(2) 0.025(2) 0.021(3) 0.0016(19) 0.0090(18) 0.0034(18) C14 0.026(2) 0.021(2) 0.015(2) 0.0045(19) -0.0010(19) -0.0066(19) C27 0.0122(17) 0.018(2) 0.018(2) 0.0063(18) 0.0037(17) 0.0041(16) C5 0.019(2) 0.015(2) 0.018(2) 0.0036(18) -0.0001(17) -0.0072(17) C30 0.013(2) 0.030(3) 0.023(2) 0.006(2) 0.0019(16) 0.0057(16) C36 0.026(2) 0.021(2) 0.026(3) -0.009(2) -0.0037(19) 0.0035(18) C9 0.0181(18) 0.020(2) 0.016(3) 0.0018(18) -0.0011(17) -0.0012(16) C20 0.0170(18) 0.017(2) 0.013(2) 0.0043(19) 0.0001(16) -0.0012(18) C17 0.020(2) 0.017(2) 0.018(2) -0.0025(19) -0.0024(18) -0.0029(17) C21 0.027(2) 0.019(2) 0.016(2) 0.0030(19) -0.0063(19) 0.0001(19) C43 0.029(2) 0.026(2) 0.030(3) -0.0008(19) -0.003(2) 0.002(2) C25 0.0124(19) 0.014(2) 0.018(2) 0.0019(18) -0.0024(17) -0.0030(16) C39 0.037(3) 0.030(3) 0.026(3) -0.007(2) 0.002(2) -0.013(2) C13 0.017(2) 0.017(2) 0.018(2) 0.0005(19) 0.0037(18) -0.0042(17) C4 0.023(2) 0.023(2) 0.021(3) 0.006(2) -0.0019(19) 0.0023(19) C8 0.019(2) 0.013(2) 0.018(2) 0.0003(19) 0.0011(19) -0.0023(17) C34 0.018(2) 0.021(2) 0.033(3) 0.000(2) -0.004(2) -0.0013(18) C41 0.061(4) 0.052(4) 0.034(3) -0.003(3) -0.001(3) 0.007(3) C40 0.033(3) 0.037(3) 0.033(3) 0.010(3) 0.005(2) 0.007(2) C29 0.023(2) 0.022(2) 0.017(2) 0.0016(19) 0.0005(19) 0.0070(19) C35 0.025(2) 0.022(2) 0.035(3) -0.008(2) -0.007(2) -0.006(2) C2 0.025(2) 0.036(3) 0.025(3) 0.007(2) 0.006(2) 0.007(2) C18 0.019(2) 0.019(2) 0.015(2) 0.0013(18) 0.0028(18) 0.0014(18) C48 0.032(3) 0.027(3) 0.026(3) -0.003(2) -0.002(2) 0.001(2) C32 0.015(2) 0.019(2) 0.020(2) 0.0062(19) -0.0027(17) 0.0027(17) C31 0.018(2) 0.022(2) 0.025(3) 0.004(2) -0.0009(19) -0.0043(18) C22 0.026(2) 0.017(2) 0.023(3) 0.004(2) -0.006(2) 0.0037(19) C19 0.024(2) 0.023(2) 0.012(2) 0.0048(18) 0.0015(19) 0.0014(19) C10 0.024(3) 0.032(3) 0.025(3) 0.004(2) 0.0041(19) 0.004(2) C46 0.038(3) 0.041(3) 0.039(4) -0.019(3) -0.003(3) 0.013(3) C44 0.038(3) 0.025(2) 0.037(4) -0.011(2) -0.007(2) 0.005(2) C12 0.023(3) 0.029(2) 0.016(2) 0.001(2) 0.0053(19) 0.0000(19) C11 0.023(2) 0.035(3) 0.025(3) 0.005(2) 0.007(2) 0.000(2) C3 0.028(3) 0.032(3) 0.033(3) 0.002(2) -0.001(2) 0.009(2) C42 0.047(4) 0.048(3) 0.032(3) 0.002(3) 0.014(3) 0.004(3) C45 0.048(3) 0.057(4) 0.031(3) -0.021(3) 0.003(3) -0.001(3) O11 0.0227(18) 0.0269(19) 0.024(2) -0.0027(17) 0.0026(16) -0.0018(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 O1 2.134(3) . ? Au1 C38 2.044(4) . ? Au1 C15 2.094(4) . ? Au1 C27 2.019(4) . ? S2 O6 1.428(4) . ? S2 O5 1.421(4) . ? S2 N4 1.578(4) . ? S2 C40 1.841(5) . ? S1 O3 1.419(4) . ? S1 O4 1.431(4) . ? S1 N4 1.583(4) . ? S1 C39 1.834(6) . ? O1 H1A 0.87(5) . ? O1 H1B 0.87(7) . ? F1 C39 1.328(6) . ? F4 C40 1.342(6) . ? F3 C39 1.340(6) . ? F2 C39 1.319(6) . ? O10 C47 1.220(6) . ? F6 C40 1.317(7) . ? N3 C15 1.353(6) . ? N3 C16 1.378(5) . ? N3 C26 1.466(5) . ? N1 N2 1.387(5) . ? N1 C15 1.340(5) . ? N1 C7 1.443(6) . ? C38 C37 1.382(6) . ? C38 C33 1.412(6) . ? O9 C47 1.321(6) . ? O9 C46 1.458(6) . ? F5 C40 1.312(7) . ? N2 C16 1.295(6) . ? O2 C17 1.426(5) . ? O2 C18 1.438(5) . ? O7 C43 1.345(6) . ? O7 C42 1.460(7) . ? C24 H24 0.9500 . ? C24 C23 1.393(6) . ? C24 C25 1.375(6) . ? C37 H37 0.9500 . ? C37 C36 1.398(6) . ? O8 C43 1.206(6) . ? C33 C34 1.398(6) . ? C33 C32 1.455(6) . ? C28 H28 0.9500 . ? C28 C27 1.386(6) . ? C28 C29 1.395(6) . ? C16 C17 1.500(6) . ? C26 H26 1.0000 . ? C26 C25 1.517(6) . ? C26 C18 1.540(6) . ? C7 C6 1.405(6) . ? C7 C8 1.392(6) . ? C6 C1 1.518(6) . ? C6 C5 1.385(7) . ? C47 C48 1.487(7) . ? C23 H23 0.9500 . ? C23 C22 1.386(7) . ? C1 H1C 0.9900 . ? C1 H1D 0.9900 . ? C1 C2 1.528(6) . ? C14 H14 0.9500 . ? C14 C5 1.400(6) . ? C14 C13 1.382(6) . ? C27 C32 1.403(6) . ? C5 C4 1.514(6) . ? C30 H30 0.9500 . ? C30 C29 1.380(6) . ? C30 C31 1.377(7) . ? C36 H36 0.9500 . ? C36 C35 1.386(7) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C8 1.518(6) . ? C9 C10 1.523(6) . ? C20 C21 1.393(6) . ? C20 C25 1.390(6) . ? C20 C19 1.503(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C21 H21 0.9500 . ? C21 C22 1.393(7) . ? C43 C44 1.484(7) . ? C13 C8 1.403(7) . ? C13 C12 1.512(6) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 C3 1.516(7) . ? C34 H34 0.9500 . ? C34 C35 1.380(7) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C41 C42 1.481(8) . ? C29 H29 0.9500 . ? C35 H35 0.9500 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.514(7) . ? C18 H18 1.0000 . ? C18 C19 1.525(6) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C32 C31 1.399(6) . ? C31 H31 0.9500 . ? C22 H22 0.9500 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.528(7) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C46 C45 1.498(8) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C11 1.511(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? O11 H11C 0.74(6) . ? O11 H11D 0.91(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C38 Au1 O1 94.44(15) . . ? C38 Au1 C15 177.26(17) . . ? C15 Au1 O1 87.58(14) . . ? C27 Au1 O1 175.74(16) . . ? C27 Au1 C38 81.53(18) . . ? C27 Au1 C15 96.40(17) . . ? O6 S2 N4 108.1(2) . . ? O6 S2 C40 103.5(2) . . ? O5 S2 O6 118.0(2) . . ? O5 S2 N4 116.9(2) . . ? O5 S2 C40 104.8(3) . . ? N4 S2 C40 103.3(2) . . ? O3 S1 O4 118.6(3) . . ? O3 S1 N4 116.8(2) . . ? O3 S1 C39 104.6(3) . . ? O4 S1 N4 108.1(2) . . ? O4 S1 C39 102.7(3) . . ? N4 S1 C39 103.8(2) . . ? Au1 O1 H1A 112(3) . . ? Au1 O1 H1B 116(4) . . ? H1A O1 H1B 103(6) . . ? C15 N3 C16 108.6(4) . . ? C15 N3 C26 128.7(4) . . ? C16 N3 C26 122.7(4) . . ? N2 N1 C7 119.8(3) . . ? C15 N1 N2 113.8(4) . . ? C15 N1 C7 126.1(4) . . ? C37 C38 Au1 126.8(3) . . ? C37 C38 C33 119.8(4) . . ? C33 C38 Au1 113.5(3) . . ? C47 O9 C46 117.5(4) . . ? C16 N2 N1 102.9(3) . . ? C17 O2 C18 110.9(3) . . ? N3 C15 Au1 129.5(3) . . ? N1 C15 Au1 127.2(3) . . ? N1 C15 N3 103.2(4) . . ? C43 O7 C42 116.1(4) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C25 C24 C23 119.4(4) . . ? C38 C37 H37 119.9 . . ? C38 C37 C36 120.3(4) . . ? C36 C37 H37 119.9 . . ? C38 C33 C32 114.7(4) . . ? C34 C33 C38 119.5(4) . . ? C34 C33 C32 125.7(4) . . ? C27 C28 H28 120.3 . . ? C27 C28 C29 119.5(4) . . ? C29 C28 H28 120.3 . . ? N3 C16 C17 120.6(4) . . ? N2 C16 N3 111.5(4) . . ? N2 C16 C17 127.9(4) . . ? S2 N4 S1 123.7(3) . . ? N3 C26 H26 109.1 . . ? N3 C26 C25 116.4(3) . . ? N3 C26 C18 110.6(3) . . ? C25 C26 H26 109.1 . . ? C25 C26 C18 102.2(3) . . ? C18 C26 H26 109.1 . . ? C6 C7 N1 117.2(4) . . ? C8 C7 N1 119.0(4) . . ? C8 C7 C6 123.7(4) . . ? C7 C6 C1 119.9(4) . . ? C5 C6 C7 118.0(4) . . ? C5 C6 C1 122.0(4) . . ? O10 C47 O9 121.9(5) . . ? O10 C47 C48 125.7(5) . . ? O9 C47 C48 112.4(4) . . ? C24 C23 H23 120.2 . . ? C22 C23 C24 119.7(4) . . ? C22 C23 H23 120.2 . . ? C6 C1 H1C 108.8 . . ? C6 C1 H1D 108.8 . . ? C6 C1 C2 113.6(4) . . ? H1C C1 H1D 107.7 . . ? C2 C1 H1C 108.8 . . ? C2 C1 H1D 108.8 . . ? C5 C14 H14 118.6 . . ? C13 C14 H14 118.6 . . ? C13 C14 C5 122.7(4) . . ? C28 C27 Au1 125.1(3) . . ? C28 C27 C32 120.8(4) . . ? C32 C27 Au1 114.1(3) . . ? C6 C5 C14 118.8(4) . . ? C6 C5 C4 121.2(4) . . ? C14 C5 C4 119.9(4) . . ? C29 C30 H30 119.6 . . ? C31 C30 H30 119.6 . . ? C31 C30 C29 120.8(4) . . ? C37 C36 H36 120.2 . . ? C35 C36 C37 119.7(5) . . ? C35 C36 H36 120.2 . . ? H9A C9 H9B 107.7 . . ? C8 C9 H9A 108.9 . . ? C8 C9 H9B 108.9 . . ? C8 C9 C10 113.2(4) . . ? C10 C9 H9A 108.9 . . ? C10 C9 H9B 108.9 . . ? C21 C20 C19 129.6(4) . . ? C25 C20 C21 119.4(4) . . ? C25 C20 C19 111.0(4) . . ? O2 C17 C16 109.5(3) . . ? O2 C17 H17A 109.8 . . ? O2 C17 H17B 109.8 . . ? C16 C17 H17A 109.8 . . ? C16 C17 H17B 109.8 . . ? H17A C17 H17B 108.2 . . ? C20 C21 H21 120.5 . . ? C22 C21 C20 119.0(4) . . ? C22 C21 H21 120.5 . . ? O7 C43 C44 112.8(4) . . ? O8 C43 O7 122.3(5) . . ? O8 C43 C44 124.9(5) . . ? C24 C25 C26 129.9(4) . . ? C24 C25 C20 121.5(4) . . ? C20 C25 C26 108.6(4) . . ? F1 C39 S1 111.2(4) . . ? F1 C39 F3 107.5(4) . . ? F3 C39 S1 109.2(4) . . ? F2 C39 S1 111.9(4) . . ? F2 C39 F1 108.5(5) . . ? F2 C39 F3 108.3(4) . . ? C14 C13 C8 119.5(4) . . ? C14 C13 C12 119.9(4) . . ? C8 C13 C12 120.6(4) . . ? C5 C4 H4A 109.3 . . ? C5 C4 H4B 109.3 . . ? C5 C4 C3 111.6(4) . . ? H4A C4 H4B 108.0 . . ? C3 C4 H4A 109.3 . . ? C3 C4 H4B 109.3 . . ? C7 C8 C9 121.1(4) . . ? C7 C8 C13 117.2(4) . . ? C13 C8 C9 121.6(4) . . ? C33 C34 H34 120.1 . . ? C35 C34 C33 119.9(4) . . ? C35 C34 H34 120.1 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? F4 C40 S2 108.3(4) . . ? F6 C40 S2 111.5(4) . . ? F6 C40 F4 107.9(5) . . ? F5 C40 S2 111.5(4) . . ? F5 C40 F4 108.2(5) . . ? F5 C40 F6 109.3(5) . . ? C28 C29 H29 120.0 . . ? C30 C29 C28 119.9(4) . . ? C30 C29 H29 120.0 . . ? C36 C35 H35 119.5 . . ? C34 C35 C36 120.9(4) . . ? C34 C35 H35 119.5 . . ? C1 C2 H2A 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C3 C2 C1 111.1(4) . . ? C3 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? O2 C18 C26 109.0(3) . . ? O2 C18 H18 112.1 . . ? O2 C18 C19 107.1(4) . . ? C26 C18 H18 112.1 . . ? C19 C18 C26 104.0(4) . . ? C19 C18 H18 112.1 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C27 C32 C33 115.6(4) . . ? C31 C32 C33 125.9(4) . . ? C31 C32 C27 118.5(4) . . ? C30 C31 C32 120.3(4) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 119.8 . . ? C23 C22 C21 121.0(4) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C20 C19 C18 102.2(4) . . ? C20 C19 H19A 111.3 . . ? C20 C19 H19B 111.3 . . ? C18 C19 H19A 111.3 . . ? C18 C19 H19B 111.3 . . ? H19A C19 H19B 109.2 . . ? C9 C10 H10A 109.6 . . ? C9 C10 H10B 109.6 . . ? C9 C10 C11 110.2(4) . . ? H10A C10 H10B 108.1 . . ? C11 C10 H10A 109.6 . . ? C11 C10 H10B 109.6 . . ? O9 C46 H46A 110.3 . . ? O9 C46 H46B 110.3 . . ? O9 C46 C45 107.2(4) . . ? H46A C46 H46B 108.5 . . ? C45 C46 H46A 110.3 . . ? C45 C46 H46B 110.3 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C13 C12 H12A 109.0 . . ? C13 C12 H12B 109.0 . . ? H12A C12 H12B 107.8 . . ? C11 C12 C13 112.8(4) . . ? C11 C12 H12A 109.0 . . ? C11 C12 H12B 109.0 . . ? C10 C11 H11A 109.8 . . ? C10 C11 H11B 109.8 . . ? C12 C11 C10 109.5(4) . . ? C12 C11 H11A 109.8 . . ? C12 C11 H11B 109.8 . . ? H11A C11 H11B 108.2 . . ? C4 C3 H3A 109.6 . . ? C4 C3 H3B 109.6 . . ? C2 C3 C4 110.2(4) . . ? C2 C3 H3A 109.6 . . ? C2 C3 H3B 109.6 . . ? H3A C3 H3B 108.1 . . ? O7 C42 C41 111.1(5) . . ? O7 C42 H42A 109.4 . . ? O7 C42 H42B 109.4 . . ? C41 C42 H42A 109.4 . . ? C41 C42 H42B 109.4 . . ? H42A C42 H42B 108.0 . . ? C46 C45 H45A 109.5 . . ? C46 C45 H45B 109.5 . . ? C46 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? H11C O11 H11D 115(5) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au1 C38 C37 C36 179.7(3) . . . . ? Au1 C38 C33 C34 179.1(3) . . . . ? Au1 C38 C33 C32 -4.0(5) . . . . ? Au1 C27 C32 C33 6.8(5) . . . . ? Au1 C27 C32 C31 -174.8(3) . . . . ? N3 C16 C17 O2 -21.7(5) . . . . ? N3 C26 C25 C24 37.7(6) . . . . ? N3 C26 C25 C20 -142.5(4) . . . . ? N3 C26 C18 O2 44.0(4) . . . . ? N3 C26 C18 C19 157.9(3) . . . . ? N1 N2 C16 N3 -0.3(4) . . . . ? N1 N2 C16 C17 179.1(4) . . . . ? N1 C7 C6 C1 -5.0(6) . . . . ? N1 C7 C6 C5 179.0(4) . . . . ? N1 C7 C8 C9 5.0(6) . . . . ? N1 C7 C8 C13 -179.1(4) . . . . ? O6 S2 N4 S1 155.2(3) . . . . ? O6 S2 C40 F4 -65.5(4) . . . . ? O6 S2 C40 F6 53.1(5) . . . . ? O6 S2 C40 F5 175.6(4) . . . . ? O5 S2 N4 S1 19.0(4) . . . . ? O5 S2 C40 F4 58.8(5) . . . . ? O5 S2 C40 F6 177.4(4) . . . . ? O5 S2 C40 F5 -60.1(5) . . . . ? C38 C37 C36 C35 1.7(7) . . . . ? C38 C33 C34 C35 0.8(7) . . . . ? C38 C33 C32 C27 -1.8(5) . . . . ? C38 C33 C32 C31 179.9(4) . . . . ? N2 N1 C15 Au1 177.4(3) . . . . ? N2 N1 C15 N3 0.4(4) . . . . ? N2 N1 C7 C6 91.2(4) . . . . ? N2 N1 C7 C8 -85.9(5) . . . . ? N2 C16 C17 O2 158.9(4) . . . . ? O2 C18 C19 C20 83.0(4) . . . . ? C15 N3 C16 N2 0.6(5) . . . . ? C15 N3 C16 C17 -178.8(4) . . . . ? C15 N3 C26 C25 -76.7(5) . . . . ? C15 N3 C26 C18 167.4(4) . . . . ? C15 N1 N2 C16 -0.1(5) . . . . ? C15 N1 C7 C6 -82.1(5) . . . . ? C15 N1 C7 C8 100.8(5) . . . . ? C24 C23 C22 C21 0.0(7) . . . . ? C37 C38 C33 C34 -0.3(6) . . . . ? C37 C38 C33 C32 176.6(4) . . . . ? C37 C36 C35 C34 -1.1(8) . . . . ? C33 C38 C37 C36 -1.0(6) . . . . ? C33 C34 C35 C36 -0.1(8) . . . . ? C33 C32 C31 C30 174.5(4) . . . . ? O3 S1 N4 S2 25.7(4) . . . . ? O3 S1 C39 F1 -57.9(4) . . . . ? O3 S1 C39 F3 60.6(4) . . . . ? O3 S1 C39 F2 -179.5(4) . . . . ? C28 C27 C32 C33 -174.1(4) . . . . ? C28 C27 C32 C31 4.3(6) . . . . ? O4 S1 N4 S2 162.6(3) . . . . ? O4 S1 C39 F1 177.6(4) . . . . ? O4 S1 C39 F3 -63.9(4) . . . . ? O4 S1 C39 F2 56.1(4) . . . . ? C16 N3 C15 Au1 -177.5(3) . . . . ? C16 N3 C15 N1 -0.6(4) . . . . ? C16 N3 C26 C25 105.3(4) . . . . ? C16 N3 C26 C18 -10.7(5) . . . . ? N4 S2 C40 F4 -178.2(4) . . . . ? N4 S2 C40 F6 -59.6(4) . . . . ? N4 S2 C40 F5 62.9(5) . . . . ? N4 S1 C39 F1 65.0(4) . . . . ? N4 S1 C39 F3 -176.4(3) . . . . ? N4 S1 C39 F2 -56.5(4) . . . . ? C26 N3 C15 Au1 4.3(6) . . . . ? C26 N3 C15 N1 -178.9(4) . . . . ? C26 N3 C16 N2 179.0(4) . . . . ? C26 N3 C16 C17 -0.4(6) . . . . ? C26 C18 C19 C20 -32.3(4) . . . . ? C7 N1 N2 C16 -174.2(4) . . . . ? C7 N1 C15 Au1 -8.9(6) . . . . ? C7 N1 C15 N3 174.1(4) . . . . ? C7 C6 C1 C2 170.9(4) . . . . ? C7 C6 C5 C14 1.1(6) . . . . ? C7 C6 C5 C4 -178.7(4) . . . . ? C6 C7 C8 C9 -171.9(4) . . . . ? C6 C7 C8 C13 3.9(6) . . . . ? C6 C1 C2 C3 41.2(6) . . . . ? C6 C5 C4 C3 -25.5(6) . . . . ? C47 O9 C46 C45 -174.7(5) . . . . ? C23 C24 C25 C26 -179.9(4) . . . . ? C23 C24 C25 C20 0.3(6) . . . . ? C1 C6 C5 C14 -174.8(4) . . . . ? C1 C6 C5 C4 5.5(6) . . . . ? C1 C2 C3 C4 -62.4(6) . . . . ? C14 C5 C4 C3 154.8(4) . . . . ? C14 C13 C8 C7 -0.9(6) . . . . ? C14 C13 C8 C9 174.8(4) . . . . ? C14 C13 C12 C11 -157.3(4) . . . . ? C27 C28 C29 C30 -1.8(7) . . . . ? C27 C32 C31 C30 -3.8(7) . . . . ? C5 C6 C1 C2 -13.3(6) . . . . ? C5 C14 C13 C8 -1.9(7) . . . . ? C5 C14 C13 C12 179.6(4) . . . . ? C5 C4 C3 C2 53.3(5) . . . . ? C9 C10 C11 C12 64.0(5) . . . . ? C20 C21 C22 C23 1.5(7) . . . . ? C17 O2 C18 C26 -70.7(4) . . . . ? C17 O2 C18 C19 177.4(4) . . . . ? C21 C20 C25 C24 1.1(6) . . . . ? C21 C20 C25 C26 -178.7(4) . . . . ? C21 C20 C19 C18 -160.0(4) . . . . ? C43 O7 C42 C41 -81.1(6) . . . . ? C25 C24 C23 C22 -0.9(6) . . . . ? C25 C26 C18 O2 -80.5(4) . . . . ? C25 C26 C18 C19 33.4(4) . . . . ? C25 C20 C21 C22 -2.0(6) . . . . ? C25 C20 C19 C18 19.6(5) . . . . ? C39 S1 N4 S2 -88.9(4) . . . . ? C13 C14 C5 C6 1.8(7) . . . . ? C13 C14 C5 C4 -178.5(4) . . . . ? C13 C12 C11 C10 -52.1(6) . . . . ? C8 C7 C6 C1 171.9(4) . . . . ? C8 C7 C6 C5 -4.0(6) . . . . ? C8 C9 C10 C11 -45.8(5) . . . . ? C8 C13 C12 C11 24.1(6) . . . . ? C34 C33 C32 C27 174.9(4) . . . . ? C34 C33 C32 C31 -3.5(7) . . . . ? C40 S2 N4 S1 -95.5(4) . . . . ? C29 C28 C27 Au1 177.4(3) . . . . ? C29 C28 C27 C32 -1.6(7) . . . . ? C29 C30 C31 C32 0.6(7) . . . . ? C18 O2 C17 C16 57.5(4) . . . . ? C18 C26 C25 C24 158.3(4) . . . . ? C18 C26 C25 C20 -22.0(4) . . . . ? C32 C33 C34 C35 -175.7(4) . . . . ? C31 C30 C29 C28 2.3(7) . . . . ? C19 C20 C21 C22 177.6(4) . . . . ? C19 C20 C25 C24 -178.5(4) . . . . ? C19 C20 C25 C26 1.7(5) . . . . ? C10 C9 C8 C7 -166.6(4) . . . . ? C10 C9 C8 C13 17.8(6) . . . . ? C46 O9 C47 O10 3.8(7) . . . . ? C46 O9 C47 C48 -177.5(5) . . . . ? C12 C13 C8 C7 177.6(4) . . . . ? C12 C13 C8 C9 -6.6(7) . . . . ? C42 O7 C43 O8 -1.7(7) . . . . ? C42 O7 C43 C44 179.3(4) . . . . ? _shelx_res_file ; ch_mh_0306.res created by SHELXL-2014/7 TITL ch_mh_0306__a.res in P2(1)2(1)2(1) REM Old TITL ch_mh_0306__a.res in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.092, Rweak 0.040, Alpha 0.011, Orientation as input REM Flack x = 0.024 ( 0.005 ) from Parsons' quotients REM Formula found by SHELXT: C57 Au F7 N21 O4 CELL 0.71073 9.1199 23.4191 23.6083 90 90 90 ZERR 4 0.0002 0.0006 0.0007 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Au F N O S UNIT 192 220 4 24 16 44 8 L.S. 10 PLAN 20 SIZE 0.05 0.1 0.3 TEMP -173(2) BOND $H list 4 fmap 2 conf bond acta REM REM REM WGHT 0.018900 0.924500 FVAR 0.20769 AU1 3 0.687333 0.714261 0.234084 11.00000 0.01227 0.01357 = 0.01236 0.00025 -0.00065 -0.00067 S2 7 0.775553 0.510327 0.041922 11.00000 0.02576 0.01803 = 0.02125 0.00289 0.00151 0.00071 S1 7 0.607144 0.413079 0.062028 11.00000 0.04184 0.01803 = 0.02314 0.00347 0.00603 -0.00246 O1 6 0.487216 0.731158 0.277856 11.00000 0.01595 0.02510 = 0.01415 -0.00133 0.00178 -0.00058 F1 4 0.430728 0.472533 -0.003029 11.00000 0.04942 0.03225 = 0.03149 0.00349 -0.01119 -0.00978 F4 4 1.052787 0.519203 0.018633 11.00000 0.03093 0.06059 = 0.05183 0.01326 0.01156 -0.00253 F3 4 0.342682 0.392437 0.025960 11.00000 0.05442 0.03917 = 0.03830 -0.00431 -0.00176 -0.02469 F2 4 0.356293 0.464132 0.082933 11.00000 0.03875 0.05214 = 0.04169 -0.01754 0.00697 -0.00231 O10 6 0.500609 0.706951 0.387716 11.00000 0.02509 0.03336 = 0.02146 0.00221 -0.00208 -0.00137 F6 4 1.009907 0.490226 0.103470 11.00000 0.03674 0.08704 = 0.03747 0.01641 -0.00694 0.00803 N3 5 0.539849 0.659701 0.127064 11.00000 0.01256 0.01191 = 0.01267 0.00238 0.00011 0.00094 N1 5 0.498289 0.610076 0.199981 11.00000 0.01585 0.01470 = 0.01425 -0.00020 0.00107 -0.00093 O6 6 0.776567 0.566105 0.066401 11.00000 0.03361 0.02143 = 0.03979 -0.00335 -0.00054 -0.00119 O5 6 0.746977 0.505515 -0.017041 11.00000 0.04157 0.03181 = 0.01905 0.00901 -0.00163 -0.00745 C38 1 0.807288 0.771356 0.280379 11.00000 0.01865 0.01411 = 0.01835 0.00040 -0.00486 -0.00082 O9 6 0.646101 0.710938 0.463057 11.00000 0.03951 0.03228 = 0.02259 -0.00649 -0.00803 0.01472 F5 4 0.982273 0.432905 0.033463 11.00000 0.05108 0.04100 = 0.08446 0.00607 0.01981 0.02250 N2 5 0.424917 0.582150 0.156617 11.00000 0.01936 0.01363 = 0.01684 -0.00332 -0.00243 -0.00075 O2 6 0.412496 0.657322 0.022791 11.00000 0.02334 0.01915 = 0.01569 0.00128 -0.00160 -0.00196 C15 1 0.569571 0.657174 0.183168 11.00000 0.00952 0.01530 = 0.01635 0.00083 -0.00210 0.00039 O7 6 0.796900 0.947511 0.180696 11.00000 0.03050 0.03188 = 0.04244 -0.00241 0.00706 -0.00398 C24 1 0.465502 0.791163 0.131324 11.00000 0.02082 0.01644 = 0.01359 0.00170 -0.00307 -0.00326 AFIX 43 H24 2 0.477743 0.777568 0.168941 11.00000 -1.20000 AFIX 0 C37 1 0.760487 0.801629 0.327272 11.00000 0.01847 0.01797 = 0.02062 -0.00080 -0.00313 0.00050 AFIX 43 H37 2 0.663163 0.796877 0.340821 11.00000 -1.20000 AFIX 0 O8 6 0.598815 0.900581 0.211500 11.00000 0.03340 0.04401 = 0.03249 -0.00250 0.00145 -0.01370 C33 1 0.951322 0.779139 0.259801 11.00000 0.01986 0.01228 = 0.01893 0.00296 -0.00406 -0.00124 O3 6 0.664185 0.386299 0.012814 11.00000 0.06473 0.02161 = 0.04349 -0.01169 0.01986 -0.00290 C28 1 0.911634 0.663424 0.153556 11.00000 0.01661 0.01878 = 0.01819 0.00130 -0.00207 0.00062 AFIX 43 H28 2 0.838392 0.636753 0.142658 11.00000 -1.20000 AFIX 0 O4 6 0.577488 0.378623 0.110777 11.00000 0.06568 0.03696 = 0.03639 0.01939 0.00096 -0.01112 C16 1 0.453362 0.613620 0.112865 11.00000 0.01428 0.01590 = 0.01294 -0.00202 0.00177 0.00203 N4 5 0.686592 0.469533 0.082537 11.00000 0.03165 0.02415 = 0.01848 0.00225 0.00464 -0.00024 C26 1 0.590123 0.701672 0.085298 11.00000 0.01431 0.01240 = 0.01519 0.00350 0.00260 -0.00091 AFIX 13 H26 2 0.698145 0.707444 0.089782 11.00000 -1.20000 AFIX 0 C7 1 0.504384 0.584779 0.255668 11.00000 0.01907 0.01163 = 0.01199 0.00106 -0.00084 -0.00325 C6 1 0.624324 0.549150 0.267644 11.00000 0.01728 0.01528 = 0.01799 -0.00131 -0.00177 -0.00171 C47 1 0.615046 0.693893 0.411106 11.00000 0.03163 0.01878 = 0.02054 0.00193 -0.00050 -0.00292 C23 1 0.398002 0.843548 0.121378 11.00000 0.02562 0.01885 = 0.01573 -0.00519 -0.00011 0.00289 AFIX 43 H23 2 0.362599 0.865716 0.152178 11.00000 -1.20000 AFIX 0 C1 1 0.733783 0.534808 0.221321 11.00000 0.02508 0.02512 = 0.02148 0.00162 0.00898 0.00342 AFIX 23 H1C 2 0.764705 0.570618 0.202508 11.00000 -1.20000 H1D 2 0.684713 0.510704 0.192556 11.00000 -1.20000 AFIX 0 C14 1 0.521563 0.536805 0.360314 11.00000 0.02595 0.02105 = 0.01498 0.00455 -0.00100 -0.00656 AFIX 43 H14 2 0.529251 0.521252 0.397360 11.00000 -1.20000 AFIX 0 C27 1 0.882231 0.703873 0.194884 11.00000 0.01218 0.01794 = 0.01814 0.00630 0.00373 0.00411 C5 1 0.633053 0.525231 0.321208 11.00000 0.01909 0.01490 = 0.01768 0.00359 -0.00013 -0.00720 C30 1 1.154115 0.702061 0.143046 11.00000 0.01330 0.02980 = 0.02267 0.00574 0.00189 0.00569 AFIX 43 H30 2 1.246679 0.701904 0.124590 11.00000 -1.20000 AFIX 0 C36 1 0.855815 0.839211 0.354837 11.00000 0.02605 0.02091 = 0.02602 -0.00859 -0.00370 0.00351 AFIX 43 H36 2 0.824328 0.859237 0.387649 11.00000 -1.20000 AFIX 0 C9 1 0.253785 0.627222 0.275067 11.00000 0.01809 0.01981 = 0.01550 0.00176 -0.00111 -0.00116 AFIX 23 H9A 2 0.195266 0.602860 0.249310 11.00000 -1.20000 H9B 2 0.284254 0.661543 0.253600 11.00000 -1.20000 AFIX 0 C20 1 0.498434 0.778334 0.030733 11.00000 0.01703 0.01712 = 0.01275 0.00428 0.00009 -0.00117 C17 1 0.405167 0.604542 0.052806 11.00000 0.02016 0.01689 = 0.01760 -0.00247 -0.00236 -0.00288 AFIX 23 H17A 2 0.469441 0.576010 0.034342 11.00000 -1.20000 H17B 2 0.303434 0.589808 0.052169 11.00000 -1.20000 AFIX 0 C21 1 0.434001 0.831296 0.020581 11.00000 0.02673 0.01922 = 0.01577 0.00302 -0.00626 0.00009 AFIX 43 H21 2 0.425150 0.845464 -0.016970 11.00000 -1.20000 AFIX 0 C43 1 0.698750 0.933034 0.220718 11.00000 0.02920 0.02598 = 0.02952 -0.00082 -0.00253 0.00204 C25 1 0.514252 0.759313 0.086184 11.00000 0.01237 0.01400 = 0.01810 0.00185 -0.00241 -0.00297 C39 1 0.423940 0.437547 0.041180 11.00000 0.03660 0.02977 = 0.02623 -0.00699 0.00154 -0.01313 C13 1 0.400803 0.569911 0.347261 11.00000 0.01720 0.01723 = 0.01840 0.00055 0.00372 -0.00424 C4 1 0.760494 0.487395 0.337916 11.00000 0.02285 0.02305 = 0.02096 0.00611 -0.00189 0.00233 AFIX 23 H4A 2 0.725644 0.457631 0.364477 11.00000 -1.20000 H4B 2 0.835283 0.510614 0.357748 11.00000 -1.20000 AFIX 0 C8 1 0.389670 0.594620 0.293292 11.00000 0.01856 0.01264 = 0.01810 0.00026 0.00112 -0.00232 C34 1 1.044855 0.817632 0.287038 11.00000 0.01808 0.02124 = 0.03314 -0.00040 -0.00372 -0.00128 AFIX 43 H34 2 1.141509 0.823479 0.273198 11.00000 -1.20000 AFIX 0 C41 1 0.841418 0.862090 0.125278 11.00000 0.06103 0.05211 = 0.03367 -0.00346 -0.00077 0.00745 AFIX 137 H41A 2 0.826196 0.844606 0.088025 11.00000 -1.50000 H41B 2 0.793121 0.838892 0.154355 11.00000 -1.50000 H41C 2 0.946712 0.864218 0.133293 11.00000 -1.50000 AFIX 0 C40 1 0.966090 0.485845 0.050488 11.00000 0.03265 0.03744 = 0.03340 0.00976 0.00487 0.00698 C29 1 1.049608 0.662188 0.128094 11.00000 0.02273 0.02246 = 0.01677 0.00160 0.00055 0.00701 AFIX 43 H29 2 1.071620 0.633938 0.100496 11.00000 -1.20000 AFIX 0 C35 1 0.996538 0.847115 0.334055 11.00000 0.02546 0.02197 = 0.03503 -0.00818 -0.00722 -0.00594 AFIX 43 H35 2 1.060571 0.873192 0.352446 11.00000 -1.20000 AFIX 0 C2 1 0.869910 0.503610 0.242865 11.00000 0.02506 0.03565 = 0.02494 0.00656 0.00553 0.00742 AFIX 23 H2A 2 0.920197 0.484904 0.210666 11.00000 -1.20000 H2B 2 0.938583 0.531548 0.259797 11.00000 -1.20000 AFIX 0 C18 1 0.558223 0.680638 0.024722 11.00000 0.01941 0.01870 = 0.01526 0.00131 0.00280 0.00142 AFIX 13 H18 2 0.633497 0.652765 0.011152 11.00000 -1.20000 AFIX 0 C48 1 0.734919 0.659300 0.385689 11.00000 0.03191 0.02748 = 0.02562 -0.00292 -0.00198 0.00062 AFIX 137 H48A 2 0.699797 0.641333 0.350741 11.00000 -1.50000 H48B 2 0.765419 0.629677 0.412537 11.00000 -1.50000 H48C 2 0.818537 0.684095 0.377041 11.00000 -1.50000 AFIX 0 C32 1 0.990622 0.742599 0.212341 11.00000 0.01526 0.01857 = 0.01973 0.00622 -0.00267 0.00275 C31 1 1.125901 0.742070 0.184383 11.00000 0.01819 0.02204 = 0.02465 0.00409 -0.00090 -0.00430 AFIX 43 H31 2 1.198651 0.769448 0.193966 11.00000 -1.20000 AFIX 0 C22 1 0.382738 0.863176 0.066302 11.00000 0.02633 0.01668 = 0.02292 0.00440 -0.00560 0.00368 AFIX 43 H22 2 0.336609 0.898919 0.059628 11.00000 -1.20000 AFIX 0 C19 1 0.556937 0.735161 -0.010611 11.00000 0.02449 0.02254 = 0.01162 0.00480 0.00146 0.00140 AFIX 23 H19A 2 0.656822 0.745387 -0.023523 11.00000 -1.20000 H19B 2 0.491804 0.731349 -0.043944 11.00000 -1.20000 AFIX 0 C10 1 0.157713 0.645638 0.324558 11.00000 0.02373 0.03169 = 0.02547 0.00411 0.00410 0.00387 AFIX 23 H10A 2 0.060890 0.658190 0.310259 11.00000 -1.20000 H10B 2 0.203929 0.678280 0.344339 11.00000 -1.20000 AFIX 0 C46 1 0.534167 0.743274 0.493317 11.00000 0.03758 0.04142 = 0.03852 -0.01937 -0.00281 0.01258 AFIX 23 H46A 2 0.447129 0.719047 0.500418 11.00000 -1.20000 H46B 2 0.503332 0.776797 0.470716 11.00000 -1.20000 AFIX 0 C44 1 0.726196 0.961845 0.275674 11.00000 0.03842 0.02527 = 0.03702 -0.01122 -0.00713 0.00506 AFIX 137 H44A 2 0.781876 0.936290 0.300530 11.00000 -1.50000 H44B 2 0.632380 0.971377 0.293571 11.00000 -1.50000 H44C 2 0.782460 0.996897 0.269220 11.00000 -1.50000 AFIX 0 C12 1 0.283887 0.580352 0.391470 11.00000 0.02330 0.02941 = 0.01577 0.00083 0.00531 -0.00003 AFIX 23 H12A 2 0.272052 0.545465 0.414707 11.00000 -1.20000 H12B 2 0.316410 0.611521 0.416860 11.00000 -1.20000 AFIX 0 C11 1 0.137444 0.596110 0.365984 11.00000 0.02349 0.03483 = 0.02519 0.00538 0.00687 -0.00040 AFIX 23 H11A 2 0.068447 0.607369 0.396370 11.00000 -1.20000 H11B 2 0.095680 0.562765 0.345882 11.00000 -1.20000 AFIX 0 C3 1 0.829648 0.459086 0.286710 11.00000 0.02791 0.03151 = 0.03257 0.00240 -0.00127 0.00851 AFIX 23 H3A 2 0.918698 0.438010 0.298458 11.00000 -1.20000 H3B 2 0.759906 0.431374 0.270067 11.00000 -1.20000 AFIX 0 C42 1 0.778305 0.920340 0.125519 11.00000 0.04669 0.04832 = 0.03169 0.00225 0.01410 0.00356 AFIX 23 H42A 2 0.827088 0.943732 0.096110 11.00000 -1.20000 H42B 2 0.672587 0.918261 0.116223 11.00000 -1.20000 AFIX 0 C45 1 0.600465 0.762192 0.548234 11.00000 0.04788 0.05655 = 0.03142 -0.02093 0.00312 -0.00082 AFIX 137 H45A 2 0.684319 0.787212 0.540629 11.00000 -1.50000 H45B 2 0.633443 0.728709 0.569626 11.00000 -1.50000 H45C 2 0.527016 0.783035 0.570384 11.00000 -1.50000 AFIX 0 O11 6 0.415438 0.838855 0.277073 11.00000 0.02268 0.02693 = 0.02383 -0.00274 0.00259 -0.00180 H11C 2 0.404064 0.850284 0.306164 11.00000 0.01616 H11D 2 0.481757 0.858256 0.255937 11.00000 0.02509 H1A 2 0.491150 0.720614 0.313191 11.00000 0.01037 H1B 2 0.461736 0.766738 0.280019 11.00000 0.06093 HKLF 4 REM ch_mh_0306__a.res in P2(1)2(1)2(1) REM R1 = 0.0309 for 11664 Fo > 4sig(Fo) and 0.0424 for all 13136 data REM 669 parameters refined using 0 restraints END WGHT 0.0189 0.9246 REM Highest difference peak 0.623, deepest hole -0.718, 1-sigma level 0.110 Q1 1 0.6966 0.6895 0.1917 11.00000 0.05 0.62 Q2 1 0.6515 0.7331 0.2720 11.00000 0.05 0.55 Q3 1 0.6136 0.7414 0.2321 11.00000 0.05 0.54 Q4 1 0.6674 0.6929 0.2743 11.00000 0.05 0.54 Q5 1 0.6262 0.7188 0.1994 11.00000 0.05 0.53 Q6 1 0.7704 0.6910 0.2370 11.00000 0.05 0.50 Q7 1 1.1783 0.8914 0.3209 11.00000 0.05 0.50 Q8 1 0.6982 0.6801 0.3105 11.00000 0.05 0.49 Q9 1 0.5813 0.6927 0.3406 11.00000 0.05 0.49 Q10 1 0.7381 0.7543 0.2336 11.00000 0.05 0.48 Q11 1 0.5696 0.7246 0.2982 11.00000 0.05 0.48 Q12 1 0.9349 0.9119 0.0970 11.00000 0.05 0.48 Q13 1 0.6894 0.7496 -0.0076 11.00000 0.05 0.48 Q14 1 0.7004 0.7372 0.1924 11.00000 0.05 0.46 Q15 1 0.6762 0.4412 0.0634 11.00000 0.05 0.46 Q16 1 0.7496 0.7214 0.5606 11.00000 0.05 0.45 Q17 1 0.7924 0.9207 0.0717 11.00000 0.05 0.45 Q18 1 0.7723 0.7081 0.2051 11.00000 0.05 0.45 Q19 1 0.9782 0.6926 0.2389 11.00000 0.05 0.44 Q20 1 0.7284 0.5600 0.2449 11.00000 0.05 0.44 ; _shelx_res_checksum 85978 _olex2_submission_special_instructions 'No special instructions were received'