#------------------------------------------------------------------------------ #$Date: 2020-05-07 02:26:53 +0300 (Thu, 07 May 2020) $ #$Revision: 251842 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240477.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7240477 loop_ _publ_author_name 'Mihaly, Joseph J.' 'Phillips, Alexis' 'Stewart, David J.' 'Marsh, Zachary M.' 'McCleese, Christopher' 'Haley, Joy E.' 'Zeller, Matthias' 'Grusenmeyer, Tod' 'Gray, Thomas' _publ_section_title ; Synthesis and Photophysics of Gold(I) Alkynyls Bearing a Benzothiazole-2,7-Fluorenyl Moiety: A Comparative Study Analyzing Influence of Ancillary Ligand, Bridging Moiety, and Number of Metal Centers on Photophysical Properties ; _journal_name_full 'Physical Chemistry Chemical Physics' _journal_paper_doi 10.1039/D0CP01539C _journal_year 2020 _chemical_formula_moiety 'C51 H56 Au N3 S, 1.11(C6 H6), 0.39(C5 H12)' _chemical_formula_sum 'C59.61 H67.34 Au N3 S' _chemical_formula_weight 1054.85 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_block_doi 10.5517/ccdc.csd.cc22cdtp _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-05-21 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 91.478(2) _cell_angle_beta 98.399(2) _cell_angle_gamma 114.388(2) _cell_formula_units_Z 4 _cell_length_a 14.8591(8) _cell_length_b 15.9180(8) _cell_length_c 24.8004(14) _cell_measurement_reflns_used 9912 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 33.2602 _cell_measurement_theta_min 2.4810 _cell_volume 5261.1(5) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_collection 'Apex3 v2018.1-0 (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2015, 2018), SHELXLE Rev946 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Bruker AXS D8 Quest CMOS diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Triumph curved graphite crystal' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_unetI/netI 0.0411 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 127152 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.980 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.289 _diffrn_reflns_theta_min 2.205 _diffrn_source 'fine focus sealed tube X-ray source' _diffrn_source_current '30 mA' _diffrn_source_voltage '50 kV' _exptl_absorpt_coefficient_mu 2.875 _exptl_absorpt_correction_T_max 0.7465 _exptl_absorpt_correction_T_min 0.5319 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.332 _exptl_crystal_description plate _exptl_crystal_F_000 2164 _exptl_crystal_size_max 0.480 _exptl_crystal_size_mid 0.460 _exptl_crystal_size_min 0.220 _refine_diff_density_max 2.798 _refine_diff_density_min -1.996 _refine_diff_density_rms 0.119 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1270 _refine_ls_number_reflns 39788 _refine_ls_number_restraints 294 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0540 _refine_ls_R_factor_gt 0.0346 _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^)+(0.0446P)^2^+3.4551P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.0948 _reflns_Friedel_coverage 0.000 _reflns_number_gt 30231 _reflns_number_total 39788 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cp01539c2.cif _cod_data_source_block jjm_1_282_0m _cod_database_code 7240477 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_min 0.339 _shelx_estimated_absorpt_t_max 0.570 _shelx_res_file ; TITL jjm_1_282_0m in P-1 jjm_1_282_0m.res created by SHELXL-2018/3 at 09:43:53 on 28-Feb-2019 CELL 0.71073 14.85910 15.91800 24.80040 91.4784 98.3991 114.3877 ZERR 4.00 0.00080 0.00080 0.00140 0.0020 0.0024 0.0020 LATT 1 SFAC C H N S AU UNIT 238.441 269.353 12 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.150 SIZE 0.22 0.46 0.48 L.S. 14 BOND $H ACTA CONF FMAP 2 PLAN 20 SIMU 0.01 C7 > C23 SIMU 0.01 C13 > C29 WGHT 0.044600 3.455100 FVAR 0.21042 0.70171 0.77954 AU1A 5 0.018976 0.095677 0.163242 11.00000 0.03254 0.02103 = 0.01848 0.00260 0.00363 0.00924 S1A 4 0.352450 0.820046 -0.005402 11.00000 0.05466 0.02291 = 0.03782 0.00611 0.01015 0.01380 N1A 3 0.427809 0.706100 -0.031702 11.00000 0.03457 0.03189 = 0.03561 0.00780 -0.00128 0.00874 N2A 3 -0.032312 -0.070195 0.232560 11.00000 0.02517 0.02479 = 0.01657 0.00315 0.00171 0.00986 N3A 3 -0.079418 -0.114919 0.146861 11.00000 0.02656 0.02220 = 0.01755 0.00234 0.00066 0.01011 C1A 1 0.187684 0.359502 0.106122 11.00000 0.02970 0.02382 = 0.03790 0.00600 -0.00031 0.00884 C2A 1 0.160412 0.275979 0.128876 11.00000 0.03641 0.02564 = 0.03643 0.00793 0.00077 0.01373 AFIX 43 H2A 2 0.209092 0.252162 0.138196 11.00000 -1.20000 AFIX 0 C3A 1 0.061842 0.225348 0.138553 11.00000 0.03755 0.02161 = 0.02239 -0.00039 0.00470 0.00798 C4A 1 -0.005358 0.265753 0.124350 11.00000 0.03546 0.02570 = 0.02680 0.00166 0.01029 0.00983 AFIX 43 H4A 2 -0.072469 0.233511 0.130211 11.00000 -1.20000 AFIX 0 C5A 1 0.021026 0.350614 0.102114 11.00000 0.03677 0.02664 = 0.02967 0.00327 0.00805 0.01674 AFIX 43 H5A 2 -0.026770 0.375639 0.093485 11.00000 -1.20000 AFIX 0 C6A 1 0.118632 0.397645 0.092884 11.00000 0.03397 0.01993 = 0.02749 0.00205 0.00498 0.01048 C7A 1 0.168841 0.484732 0.068765 11.00000 0.03540 0.02200 = 0.02979 0.00337 0.00412 0.01293 C8A 1 0.133248 0.548038 0.047937 11.00000 0.03925 0.02523 = 0.03005 0.00436 0.00633 0.01685 AFIX 43 H8A 2 0.066275 0.539093 0.049042 11.00000 -1.20000 AFIX 0 C9A 1 0.197626 0.624310 0.025581 11.00000 0.04749 0.02416 = 0.02932 0.00483 0.00653 0.01971 AFIX 43 H9A 2 0.174583 0.668416 0.011875 11.00000 -1.20000 AFIX 0 C10A 1 0.295800 0.637329 0.022892 11.00000 0.03876 0.01944 = 0.02923 0.00229 0.00141 0.00991 C11A 1 0.331706 0.574100 0.044509 11.00000 0.03115 0.02351 = 0.04439 0.00811 0.00143 0.00815 AFIX 43 H11A 2 0.398629 0.582955 0.043337 11.00000 -1.20000 AFIX 0 C12A 1 0.268389 0.498992 0.067457 11.00000 0.03322 0.02107 = 0.04253 0.00774 0.00173 0.00966 C13A 1 0.289108 0.420335 0.091265 11.00000 0.02857 0.03089 = 0.06161 0.02021 0.00602 0.01131 C14A 1 0.371929 0.454041 0.142255 11.00000 0.03380 0.04926 = 0.09618 0.03707 -0.00890 0.00718 AFIX 23 H14A 2 0.379461 0.399460 0.156687 11.00000 -1.20000 H14B 2 0.436023 0.494071 0.130841 11.00000 -1.20000 AFIX 0 C15A 1 0.354941 0.507473 0.188524 11.00000 0.06746 0.06533 = 0.06493 0.01504 -0.02313 0.00231 AFIX 137 H15A 2 0.349717 0.563047 0.175300 11.00000 -1.50000 H15B 2 0.411420 0.525632 0.218942 11.00000 -1.50000 H15C 2 0.292745 0.468151 0.201129 11.00000 -1.50000 AFIX 0 C16A 1 0.316409 0.368698 0.047547 11.00000 0.05082 0.04015 = 0.09773 0.03286 0.03629 0.02920 AFIX 23 H16A 2 0.385778 0.407674 0.042263 11.00000 -1.20000 H16B 2 0.315789 0.310916 0.061711 11.00000 -1.20000 AFIX 0 C17A 1 0.249093 0.344192 -0.007061 11.00000 0.09492 0.03596 = 0.08870 0.01443 0.04584 0.02812 AFIX 137 H17A 2 0.179531 0.308179 -0.002326 11.00000 -1.20000 H17B 2 0.268905 0.307300 -0.031018 11.00000 -1.20000 H17C 2 0.254780 0.401055 -0.023582 11.00000 -1.20000 AFIX 0 C18A 1 0.361429 0.713456 -0.005005 11.00000 0.03858 0.02425 = 0.02529 0.00257 -0.00237 0.01123 C19A 1 0.476924 0.787968 -0.055128 11.00000 0.03325 0.03281 = 0.03391 0.00529 -0.00701 0.00906 C20A 1 0.549239 0.801754 -0.087656 11.00000 0.03765 0.05410 = 0.05187 0.01442 0.00234 0.01849 AFIX 43 H20A 2 0.569048 0.753886 -0.095785 11.00000 -1.20000 AFIX 0 C21A 1 0.591668 0.886582 -0.107902 11.00000 0.03896 0.07224 = 0.05460 0.02160 0.01417 0.01090 AFIX 43 H21A 2 0.641886 0.897221 -0.129902 11.00000 -1.20000 AFIX 0 C22A 1 0.562595 0.957257 -0.096845 11.00000 0.05040 0.03962 = 0.05586 0.01889 0.00715 0.00027 AFIX 43 H22A 2 0.593347 1.015088 -0.111312 11.00000 -1.20000 AFIX 0 C23A 1 0.490315 0.944277 -0.065412 11.00000 0.05254 0.03087 = 0.04044 0.00650 -0.00001 0.00813 AFIX 43 H23A 2 0.470226 0.992218 -0.057967 11.00000 -1.20000 AFIX 0 C24A 1 0.446861 0.858449 -0.044560 11.00000 0.03636 0.02917 = 0.02984 0.00450 -0.00106 0.00483 C25A 1 -0.030332 -0.037243 0.182555 11.00000 0.02368 0.02473 = 0.01805 0.00175 0.00239 0.00912 C26A 1 -0.082720 -0.165188 0.228393 11.00000 0.03006 0.02412 = 0.02443 0.00689 0.00523 0.00994 AFIX 43 H26A 2 -0.094226 -0.203179 0.257849 11.00000 -1.20000 AFIX 0 C27A 1 -0.112713 -0.194155 0.174543 11.00000 0.03056 0.02223 = 0.02612 0.00454 0.00353 0.00914 AFIX 43 H27A 2 -0.149300 -0.256308 0.158674 11.00000 -1.20000 AFIX 0 C28A 1 0.009850 -0.011999 0.283614 11.00000 0.03228 0.02580 = 0.01652 0.00327 0.00314 0.00975 C29A 1 0.108544 0.008223 0.306774 11.00000 0.03331 0.03741 = 0.02072 0.00210 -0.00009 0.01406 C30A 1 0.147175 0.062942 0.356846 11.00000 0.03828 0.04891 = 0.02345 -0.00538 -0.00485 0.01202 AFIX 43 H30A 2 0.214284 0.078268 0.373838 11.00000 -1.20000 AFIX 0 C31A 1 0.088565 0.094953 0.381855 11.00000 0.05694 0.03871 = 0.02239 -0.00561 0.00012 0.01701 AFIX 43 H31A 2 0.115492 0.131131 0.416210 11.00000 -1.20000 AFIX 0 C32A 1 -0.008352 0.075081 0.357614 11.00000 0.05048 0.03572 = 0.02499 -0.00030 0.00754 0.01966 AFIX 43 H32A 2 -0.047171 0.098582 0.375055 11.00000 -1.20000 AFIX 0 C33A 1 -0.050126 0.020502 0.307454 11.00000 0.03869 0.03095 = 0.02135 0.00448 0.00586 0.01688 C34A 1 0.174628 -0.024825 0.279097 11.00000 0.03017 0.05413 = 0.02735 -0.00317 -0.00212 0.01802 AFIX 13 H34A 2 0.130441 -0.071381 0.247872 11.00000 -1.20000 AFIX 0 C35A 1 0.223883 -0.072673 0.317259 11.00000 0.04895 0.05440 = 0.04563 0.00338 0.00370 0.02679 AFIX 137 H35A 2 0.173374 -0.118216 0.335504 11.00000 -1.50000 H35B 2 0.276386 -0.026520 0.344815 11.00000 -1.50000 H35C 2 0.253673 -0.104155 0.296083 11.00000 -1.50000 AFIX 0 C36A 1 0.251754 0.054928 0.255349 11.00000 0.06069 0.08042 = 0.07019 0.02665 0.03430 0.03199 AFIX 137 H36A 2 0.288635 0.031293 0.234221 11.00000 -1.50000 H36B 2 0.298725 0.100258 0.285165 11.00000 -1.50000 H36C 2 0.217672 0.084699 0.231334 11.00000 -1.50000 AFIX 0 C37A 1 -0.157379 -0.001927 0.281273 11.00000 0.03956 0.04480 = 0.02933 0.00487 0.00655 0.02577 AFIX 13 H37A 2 -0.170504 -0.036211 0.244547 11.00000 -1.20000 AFIX 0 C38A 1 -0.231350 -0.065579 0.315310 11.00000 0.03593 0.06292 = 0.05105 0.01433 0.00919 0.02158 AFIX 137 H38A 2 -0.299872 -0.087215 0.295015 11.00000 -1.50000 H38B 2 -0.225404 -0.031338 0.350037 11.00000 -1.50000 H38C 2 -0.216134 -0.118938 0.322671 11.00000 -1.50000 AFIX 0 C39A 1 -0.173395 0.085351 0.272403 11.00000 0.06386 0.06335 = 0.08857 0.02623 0.00595 0.04099 AFIX 137 H39A 2 -0.126676 0.123717 0.249503 11.00000 -1.50000 H39B 2 -0.161370 0.120268 0.307846 11.00000 -1.50000 H39C 2 -0.242469 0.068360 0.254138 11.00000 -1.50000 AFIX 0 C40A 1 -0.092193 -0.113402 0.088027 11.00000 0.03509 0.02231 = 0.01741 -0.00007 0.00065 0.01257 C41A 1 -0.026704 -0.133766 0.060274 11.00000 0.04324 0.02761 = 0.02126 0.00525 0.00695 0.01842 C42A 1 -0.037592 -0.129000 0.003659 11.00000 0.06050 0.04084 = 0.02376 0.00482 0.01143 0.02802 AFIX 43 H42A 2 0.006066 -0.141554 -0.016332 11.00000 -1.20000 AFIX 0 C43A 1 -0.111523 -0.106116 -0.023625 11.00000 0.06640 0.03987 = 0.01840 0.00286 0.00207 0.02379 AFIX 43 H43A 2 -0.117125 -0.101644 -0.061990 11.00000 -1.20000 AFIX 0 C44A 1 -0.177321 -0.089726 0.004804 11.00000 0.04947 0.03567 = 0.02336 0.00048 -0.00938 0.02013 AFIX 43 H44A 2 -0.229000 -0.076226 -0.014675 11.00000 -1.20000 AFIX 0 C45A 1 -0.169155 -0.092666 0.061619 11.00000 0.03838 0.02889 = 0.02251 -0.00206 -0.00449 0.01742 C46A 1 0.053708 -0.158970 0.090113 11.00000 0.05029 0.04456 = 0.03406 0.01693 0.01773 0.03166 AFIX 13 H46A 2 0.030575 -0.185185 0.124387 11.00000 -1.20000 AFIX 0 C47A 1 0.152158 -0.073276 0.107566 11.00000 0.05161 0.06455 = 0.08427 0.02516 0.00049 0.02902 AFIX 137 H47A 2 0.180632 -0.048744 0.075070 11.00000 -1.50000 H47B 2 0.199432 -0.089990 0.131628 11.00000 -1.50000 H47C 2 0.139688 -0.026015 0.127218 11.00000 -1.50000 AFIX 0 C48A 1 0.068600 -0.233468 0.057803 11.00000 0.11078 0.08149 = 0.06293 0.00853 0.01841 0.07677 AFIX 137 H48A 2 0.003589 -0.286119 0.045555 11.00000 -1.50000 H48B 2 0.113124 -0.254199 0.081162 11.00000 -1.50000 H48C 2 0.098675 -0.208051 0.025888 11.00000 -1.50000 AFIX 0 C49A 1 -0.243655 -0.075845 0.090697 11.00000 0.03986 0.05112 = 0.03058 -0.00405 -0.00713 0.02786 AFIX 13 H49A 2 -0.228331 -0.082838 0.130508 11.00000 -1.20000 AFIX 0 C50A 1 -0.349604 -0.145758 0.067975 11.00000 0.04698 0.05206 = 0.08429 -0.00235 0.00703 0.01668 AFIX 137 H50A 2 -0.366498 -0.137840 0.029311 11.00000 -1.50000 H50B 2 -0.396536 -0.136062 0.088586 11.00000 -1.50000 H50C 2 -0.354300 -0.208587 0.071332 11.00000 -1.50000 AFIX 0 C51A 1 -0.237374 0.021213 0.084642 11.00000 0.05695 0.04875 = 0.12741 -0.02053 0.00585 0.03051 AFIX 137 H51A 2 -0.259884 0.026549 0.046246 11.00000 -1.50000 H51B 2 -0.167841 0.066799 0.096295 11.00000 -1.50000 H51C 2 -0.280354 0.032802 0.107484 11.00000 -1.50000 AFIX 0 AU1B 5 0.921755 0.546334 0.338296 11.00000 0.03046 0.02887 = 0.01756 -0.00056 0.00277 0.01993 S1B 4 0.663226 1.063718 0.533107 11.00000 0.03305 0.02321 = 0.03439 0.00222 0.01018 0.01641 N3B 3 0.968789 0.419417 0.262489 11.00000 0.03359 0.03141 = 0.01854 -0.00345 0.00080 0.02053 N2B 3 1.028062 0.418347 0.346323 11.00000 0.02606 0.02357 = 0.01847 0.00039 0.00422 0.01430 N1B 3 0.572939 0.897225 0.560672 11.00000 0.03675 0.02641 = 0.03548 0.00318 0.01358 0.01902 C1B 1 0.776293 0.690895 0.416465 11.00000 0.02751 0.02717 = 0.02667 -0.00059 0.00546 0.01606 C2B 1 0.794445 0.622703 0.390302 11.00000 0.02930 0.02711 = 0.02985 -0.00171 0.00412 0.01776 AFIX 43 H2B 2 0.746695 0.559974 0.387585 11.00000 -1.20000 AFIX 0 C3B 1 0.882586 0.644745 0.367617 11.00000 0.03299 0.03209 = 0.02026 0.00112 0.00270 0.02275 C4B 1 0.948745 0.739588 0.371651 11.00000 0.03484 0.03262 = 0.02654 0.00773 0.01364 0.02087 AFIX 43 H4B 2 1.007698 0.756770 0.355896 11.00000 -1.20000 AFIX 0 C5B 1 0.932042 0.809428 0.397586 11.00000 0.03545 0.02696 = 0.03105 0.00657 0.01253 0.01728 AFIX 43 H5B 2 0.978569 0.872503 0.399631 11.00000 -1.20000 AFIX 0 C6B 1 0.845220 0.784051 0.420394 11.00000 0.03055 0.02633 = 0.02417 0.00226 0.00661 0.01798 C7B 1 0.808234 0.839673 0.450903 11.00000 0.03088 0.02478 = 0.02305 0.00327 0.00663 0.01714 C8B 1 0.848873 0.934773 0.466120 11.00000 0.03366 0.02612 = 0.02712 0.00632 0.01246 0.01623 AFIX 43 H8B 2 0.911334 0.974898 0.456853 11.00000 -1.20000 AFIX 0 C9B 1 0.795876 0.970338 0.495418 11.00000 0.04084 0.02993 = 0.04174 0.01974 0.02562 0.02632 AFIX 43 H9B 2 0.823499 1.034587 0.507182 11.00000 -1.20000 AFIX 0 C10B 1 0.702652 0.910918 0.507122 11.00000 0.03177 0.02627 = 0.02523 0.00316 0.00844 0.01836 C11B 1 0.662522 0.815635 0.492461 11.00000 0.03103 0.02633 = 0.03234 0.00270 0.01027 0.01698 AFIX 43 H11B 2 0.599955 0.775564 0.501635 11.00000 -1.20000 AFIX 0 C12B 1 0.715290 0.780421 0.464347 11.00000 0.02934 0.02461 = 0.02829 -0.00061 0.00513 0.01617 C13B 1 0.686502 0.679923 0.443826 11.00000 0.02721 0.02533 = 0.04220 -0.00644 0.00801 0.01228 C14B 1 0.587074 0.636160 0.403673 11.00000 0.03299 0.05541 = 0.06889 -0.01997 0.00405 0.02092 AFIX 23 H14C 2 0.574530 0.571864 0.391777 11.00000 -1.20000 H14D 2 0.532392 0.632886 0.423246 11.00000 -1.20000 AFIX 0 C15B 1 0.582464 0.684923 0.355240 11.00000 0.05165 0.06840 = 0.08444 -0.01184 -0.00267 0.03069 AFIX 137 H15D 2 0.640539 0.694841 0.337669 11.00000 -1.50000 H15E 2 0.583110 0.744908 0.365903 11.00000 -1.50000 H15F 2 0.520637 0.647858 0.329534 11.00000 -1.50000 AFIX 0 C16B 1 0.676037 0.618047 0.491670 11.00000 0.05618 0.02143 = 0.07197 0.00589 0.03760 0.01515 AFIX 23 H16C 2 0.612552 0.607442 0.504567 11.00000 -1.20000 H16D 2 0.670556 0.557110 0.477483 11.00000 -1.20000 AFIX 0 C17B 1 0.759520 0.655349 0.539652 11.00000 0.07220 0.04758 = 0.05368 0.01927 0.02833 0.03785 AFIX 137 H17D 2 0.823882 0.673899 0.526960 11.00000 -1.50000 H17E 2 0.751792 0.607378 0.564862 11.00000 -1.50000 H17F 2 0.757656 0.709242 0.558610 11.00000 -1.50000 AFIX 0 C18B 1 0.644016 0.947623 0.535363 11.00000 0.03268 0.02381 = 0.02517 0.00173 0.00703 0.01677 C19B 1 0.527000 0.949001 0.580698 11.00000 0.03264 0.02974 = 0.03067 0.00139 0.00885 0.01798 C20B 1 0.447124 0.914667 0.609443 11.00000 0.04082 0.03278 = 0.04261 0.00358 0.01885 0.01781 AFIX 43 H20B 2 0.421606 0.852276 0.618270 11.00000 -1.20000 AFIX 0 C21B 1 0.405734 0.973294 0.624867 11.00000 0.04231 0.04368 = 0.04912 -0.00106 0.02150 0.02126 AFIX 43 H21B 2 0.350587 0.950600 0.643913 11.00000 -1.20000 AFIX 0 C22B 1 0.444334 1.065460 0.612675 11.00000 0.04410 0.04288 = 0.05244 -0.00506 0.01696 0.02800 AFIX 43 H22B 2 0.414655 1.104432 0.623448 11.00000 -1.20000 AFIX 0 C23B 1 0.524421 1.100987 0.585397 11.00000 0.04155 0.02913 = 0.04758 -0.00222 0.01132 0.02242 AFIX 43 H23B 2 0.550593 1.163935 0.577623 11.00000 -1.20000 AFIX 0 C24B 1 0.566318 1.042350 0.569410 11.00000 0.02805 0.02685 = 0.03033 -0.00196 0.00529 0.01621 C25B 1 0.972795 0.453328 0.313943 11.00000 0.02773 0.02367 = 0.01783 -0.00142 0.00192 0.01474 C26B 1 1.058668 0.363997 0.315476 11.00000 0.03521 0.02851 = 0.02423 0.00092 0.00504 0.02175 AFIX 43 H26B 2 1.098159 0.332491 0.328995 11.00000 -1.20000 AFIX 0 C27B 1 1.021402 0.364707 0.262649 11.00000 0.04218 0.03250 = 0.02276 -0.00313 0.00574 0.02417 AFIX 43 H27B 2 1.029506 0.333891 0.231650 11.00000 -1.20000 AFIX 0 C28B 1 1.059601 0.442209 0.404591 11.00000 0.02545 0.02409 = 0.01804 0.00027 0.00174 0.01437 C29B 1 1.008484 0.378271 0.439771 11.00000 0.02905 0.02427 = 0.02176 0.00246 0.00389 0.01456 C30B 1 1.040229 0.403746 0.495941 11.00000 0.03844 0.03210 = 0.02286 0.00634 0.00766 0.02047 AFIX 43 H30B 2 1.007318 0.362703 0.521125 11.00000 -1.20000 AFIX 0 C31B 1 1.119527 0.488589 0.515355 11.00000 0.04094 0.03542 = 0.02007 -0.00127 -0.00043 0.02183 AFIX 43 H31B 2 1.139351 0.505659 0.553673 11.00000 -1.20000 AFIX 0 C32B 1 1.169715 0.548246 0.479462 11.00000 0.03249 0.02971 = 0.02473 -0.00222 -0.00146 0.01369 AFIX 43 H32B 2 1.224937 0.605193 0.493527 11.00000 -1.20000 AFIX 0 C33B 1 1.140973 0.526598 0.422907 11.00000 0.02569 0.02530 = 0.02419 0.00167 0.00434 0.01165 C34B 1 0.923145 0.285334 0.417127 11.00000 0.03792 0.02071 = 0.03059 0.00024 0.01084 0.00991 AFIX 13 H34B 2 0.940679 0.264287 0.383424 11.00000 -1.20000 AFIX 0 C35B 1 0.909492 0.210155 0.456779 11.00000 0.06934 0.02737 = 0.04298 0.00893 0.01748 0.01583 AFIX 137 H35D 2 0.860314 0.150108 0.438298 11.00000 -1.50000 H35E 2 0.885612 0.225383 0.488840 11.00000 -1.50000 H35F 2 0.973840 0.207003 0.468500 11.00000 -1.50000 AFIX 0 C36B 1 0.824080 0.293477 0.399875 11.00000 0.03342 0.03279 = 0.05356 -0.00307 0.00487 0.00578 AFIX 137 H36D 2 0.834152 0.342833 0.375453 11.00000 -1.50000 H36E 2 0.801130 0.308225 0.432439 11.00000 -1.50000 H36F 2 0.773537 0.234588 0.380687 11.00000 -1.50000 AFIX 0 C37B 1 1.200023 0.592571 0.384658 11.00000 0.03212 0.02887 = 0.03085 0.00527 0.00515 0.00801 AFIX 13 H37B 2 1.165996 0.566844 0.346223 11.00000 -1.20000 AFIX 0 C38B 1 1.200978 0.688228 0.393838 11.00000 0.04435 0.03293 = 0.07238 0.01748 0.01767 0.01725 AFIX 137 H38D 2 1.236181 0.728174 0.367251 11.00000 -1.50000 H38E 2 1.235488 0.715644 0.431029 11.00000 -1.50000 H38F 2 1.131878 0.682229 0.389122 11.00000 -1.50000 AFIX 0 C39B 1 1.306755 0.600259 0.390838 11.00000 0.04100 0.05309 = 0.07581 0.02336 0.02684 0.02369 AFIX 137 H39D 2 1.304917 0.539427 0.381148 11.00000 -1.50000 H39E 2 1.340471 0.621741 0.428846 11.00000 -1.50000 H39F 2 1.343527 0.644555 0.366494 11.00000 -1.50000 AFIX 0 C40B 1 0.922052 0.441039 0.212814 11.00000 0.04884 0.04277 = 0.01680 -0.00552 -0.00304 0.03296 C41B 1 0.973624 0.525265 0.192705 11.00000 0.05999 0.04165 = 0.02450 0.00179 0.00532 0.03544 C42B 1 0.929700 0.540502 0.141876 11.00000 0.08201 0.05835 = 0.02359 0.00693 0.00587 0.04946 AFIX 43 H42B 2 0.962472 0.596986 0.126450 11.00000 -1.20000 AFIX 0 C43B 1 0.839917 0.474583 0.114296 11.00000 0.08344 0.07751 = 0.02419 -0.00146 -0.00494 0.06115 AFIX 43 H43B 2 0.812647 0.485234 0.079432 11.00000 -1.20000 AFIX 0 C44B 1 0.788828 0.393284 0.136416 11.00000 0.06630 0.06630 = 0.03177 -0.01205 -0.01603 0.04501 AFIX 43 H44B 2 0.726106 0.349370 0.117007 11.00000 -1.20000 AFIX 0 C45B 1 0.828200 0.374541 0.187178 11.00000 0.05098 0.05003 = 0.02972 -0.01044 -0.01136 0.03393 C46B 1 1.072993 0.597258 0.222881 11.00000 0.06866 0.03788 = 0.02595 0.00658 0.00857 0.02730 AFIX 13 H46B 2 1.079525 0.580747 0.261442 11.00000 -1.20000 AFIX 0 C47B 1 1.158411 0.592897 0.200336 11.00000 0.06078 0.08439 = 0.12858 -0.04403 0.03108 0.00736 AFIX 137 H47D 2 1.152895 0.529352 0.199654 11.00000 -1.50000 H47E 2 1.221634 0.634680 0.223444 11.00000 -1.50000 H47F 2 1.157057 0.611782 0.163036 11.00000 -1.50000 AFIX 0 C48B 1 1.075357 0.693125 0.225683 11.00000 0.13776 0.04469 = 0.09478 -0.01352 -0.02184 0.04498 AFIX 137 H48D 2 1.069870 0.712572 0.188633 11.00000 -1.50000 H48E 2 1.138650 0.736778 0.247914 11.00000 -1.50000 H48F 2 1.019083 0.692185 0.242318 11.00000 -1.50000 AFIX 0 C49B 1 0.770049 0.288615 0.214064 11.00000 0.04404 0.05382 = 0.04006 -0.00508 -0.01367 0.02027 AFIX 13 H49B 2 0.819695 0.274177 0.239251 11.00000 -1.20000 AFIX 0 C50B 1 0.708314 0.203982 0.173792 11.00000 0.06373 0.05260 = 0.06095 -0.01291 -0.01153 0.02526 AFIX 137 H50D 2 0.656777 0.215117 0.149632 11.00000 -1.50000 H50E 2 0.676122 0.150317 0.193863 11.00000 -1.50000 H50F 2 0.752119 0.191780 0.151836 11.00000 -1.50000 AFIX 0 C51B 1 0.702895 0.308659 0.248809 11.00000 0.07215 0.07897 = 0.06684 -0.01083 0.02136 0.01383 AFIX 137 H51D 2 0.647892 0.314834 0.224757 11.00000 -1.50000 H51E 2 0.742480 0.366413 0.272476 11.00000 -1.50000 H51F 2 0.675289 0.257570 0.271454 11.00000 -1.50000 AFIX 0 C1 1 0.651805 0.680706 0.217686 11.00000 0.08245 0.07702 = 0.09031 0.02309 0.03612 0.02350 AFIX 43 H1 2 0.643950 0.721866 0.243068 11.00000 -1.20000 AFIX 0 C2 1 0.703694 0.625543 0.236297 11.00000 0.09624 0.10084 = 0.07043 0.03719 0.01625 0.02863 AFIX 43 H2 2 0.734222 0.632712 0.273568 11.00000 -1.20000 AFIX 0 C3 1 0.708739 0.562183 0.199577 11.00000 0.08511 0.09277 = 0.12425 0.03324 0.04131 0.05442 AFIX 43 H3 2 0.738716 0.521771 0.211074 11.00000 -1.20000 AFIX 0 C4 1 0.668763 0.559390 0.145509 11.00000 0.06984 0.07450 = 0.10021 0.01821 0.03246 0.03471 AFIX 43 H4 2 0.673778 0.517220 0.119586 11.00000 -1.20000 AFIX 0 C5 1 0.622815 0.613397 0.127371 11.00000 0.05021 0.08863 = 0.09564 0.02290 0.02568 0.02440 AFIX 43 H5 2 0.596880 0.609177 0.089553 11.00000 -1.20000 AFIX 0 C6 1 0.613926 0.674019 0.163740 11.00000 0.06122 0.07828 = 0.09527 0.02909 0.02704 0.03268 AFIX 43 H6 2 0.581071 0.711757 0.151270 11.00000 -1.20000 AFIX 0 PART 1 21 C7 1 0.531415 0.881743 0.185737 21.00000 0.05597 0.11116 = 0.07262 -0.01130 0.00653 0.03241 AFIX 43 H7 2 0.597020 0.891452 0.180657 21.00000 -1.20000 AFIX 0 C8 1 0.519614 0.933404 0.224928 21.00000 0.05093 0.09587 = 0.06106 -0.00679 0.00790 0.02791 AFIX 43 H8 2 0.578060 0.979064 0.247052 21.00000 -1.20000 AFIX 0 C9 1 0.430980 0.924677 0.234774 21.00000 0.05968 0.10116 = 0.05313 -0.00077 0.00543 0.03631 AFIX 43 H9 2 0.425008 0.964288 0.261982 21.00000 -1.20000 AFIX 0 C10 1 0.343061 0.850966 0.201584 21.00000 0.04835 0.08747 = 0.05961 0.00668 0.01583 0.01924 AFIX 43 H10 2 0.277935 0.839052 0.208628 21.00000 -1.20000 AFIX 0 C11 1 0.354222 0.797895 0.159540 21.00000 0.06063 0.07207 = 0.05791 0.01016 0.01033 0.01105 AFIX 43 H11 2 0.297595 0.751714 0.136474 21.00000 -1.20000 AFIX 0 C12 1 0.449768 0.814903 0.152813 21.00000 0.06322 0.09093 = 0.06816 -0.00735 0.00750 0.03549 AFIX 43 H12 2 0.459621 0.779547 0.124683 21.00000 -1.20000 AFIX 66 PART 2 -21 C18 1 0.448128 0.742224 0.221893 -21.00000 0.08865 0.08418 = 0.07516 0.00091 -0.01495 0.03730 AFIX 43 H18 2 0.466751 0.692568 0.228533 -21.00000 -1.20000 AFIX 65 C19 1 0.458287 0.804615 0.265114 -21.00000 0.08145 0.08962 = 0.07604 0.00212 -0.00801 0.04430 AFIX 43 H19 2 0.483854 0.797601 0.301294 -21.00000 -1.20000 AFIX 65 C20 1 0.431039 0.877270 0.255399 -21.00000 0.06969 0.09793 = 0.06475 0.00123 0.00353 0.03479 AFIX 43 H20 2 0.437983 0.919911 0.284939 -21.00000 -1.20000 AFIX 65 C21 1 0.393631 0.887534 0.202463 -21.00000 0.07136 0.09561 = 0.06595 0.00054 0.00729 0.02553 AFIX 43 H21 2 0.375009 0.937190 0.195823 -21.00000 -1.20000 AFIX 65 C22 1 0.383471 0.825143 0.159241 -21.00000 0.07155 0.09095 = 0.06762 0.00063 0.00783 0.02584 AFIX 43 H22 2 0.357905 0.832159 0.123062 -21.00000 -1.20000 AFIX 65 C23 1 0.410719 0.752488 0.168955 -21.00000 0.07443 0.08129 = 0.06841 -0.00342 0.00638 0.03121 AFIX 43 H23 2 0.403775 0.709847 0.139415 -21.00000 -1.20000 AFIX 0 PART 1 31 C13 1 0.583838 0.346576 0.412652 31.00000 0.06706 0.04957 = 0.12612 0.00181 -0.01785 0.02258 AFIX 137 H13A 2 0.580664 0.396518 0.435116 31.00000 -1.20000 H13B 2 0.654125 0.359601 0.411988 31.00000 -1.20000 H13C 2 0.551478 0.287685 0.428248 31.00000 -1.20000 AFIX 0 C14 1 0.530823 0.340356 0.355602 31.00000 0.06054 0.07773 = 0.11951 0.00217 0.00390 0.03287 AFIX 23 H14E 2 0.568020 0.397977 0.339138 31.00000 -1.20000 H14F 2 0.532527 0.288282 0.333731 31.00000 -1.20000 AFIX 0 C15 1 0.428212 0.327014 0.351614 31.00000 0.05445 0.08170 = 0.10698 0.00157 0.01507 0.03135 AFIX 23 H15G 2 0.426303 0.377870 0.374567 31.00000 -1.20000 H15H 2 0.390481 0.268231 0.366872 31.00000 -1.20000 AFIX 0 C16 1 0.373627 0.323926 0.292008 31.00000 0.06762 0.08318 = 0.10053 0.00710 0.00879 0.03337 AFIX 23 H16E 2 0.410977 0.382317 0.276276 31.00000 -1.20000 H16F 2 0.373518 0.272198 0.268922 31.00000 -1.20000 AFIX 0 C17 1 0.266939 0.311269 0.291042 31.00000 0.06415 0.11279 = 0.08423 0.02712 0.01120 0.03060 AFIX 137 H17G 2 0.231989 0.299561 0.253047 31.00000 -1.50000 H17H 2 0.267094 0.367503 0.308185 31.00000 -1.50000 H17I 2 0.232479 0.258527 0.311268 31.00000 -1.50000 AFIX 66 PART 2 -31 C24 1 0.476813 0.311451 0.380293 -31.00000 0.06910 0.07982 = 0.11454 0.00994 0.00795 0.03105 AFIX 43 H24 2 0.469472 0.278690 0.412027 -31.00000 -1.20000 AFIX 65 C25 1 0.570467 0.353898 0.364859 -31.00000 0.07120 0.07674 = 0.11693 0.00328 0.00581 0.03154 AFIX 43 H25 2 0.627134 0.350147 0.386044 -31.00000 -1.20000 AFIX 65 C26 1 0.581208 0.401832 0.318428 -31.00000 0.07663 0.07845 = 0.11257 -0.00006 0.00660 0.03272 AFIX 43 H26 2 0.645216 0.430842 0.307880 -31.00000 -1.20000 AFIX 65 C27 1 0.498295 0.407321 0.287432 -31.00000 0.07743 0.08748 = 0.10953 0.00386 0.00808 0.02770 AFIX 43 H27 2 0.505637 0.440082 0.255698 -31.00000 -1.20000 AFIX 65 C28 1 0.404641 0.364875 0.302865 -31.00000 0.07243 0.08888 = 0.10712 0.00885 0.00760 0.02950 AFIX 43 H28 2 0.347975 0.368626 0.281680 -31.00000 -1.20000 AFIX 65 C29 1 0.393899 0.316940 0.349296 -31.00000 0.06880 0.08597 = 0.11057 0.00518 0.01183 0.03012 AFIX 43 H29 2 0.329890 0.287930 0.359844 -31.00000 -1.20000 PART 0 AFIX 0 HKLF 4 REM jjm_1_282_0m in P-1 REM wR2 = 0.0948, GooF = S = 1.042, Restrained GooF = 1.041 for all data REM R1 = 0.0346 for 30231 Fo > 4sig(Fo) and 0.0540 for all 39788 data REM 1270 parameters refined using 294 restraints END WGHT 0.0446 3.4733 REM Highest difference peak 2.798, deepest hole -1.996, 1-sigma level 0.119 Q1 1 0.9747 0.5767 0.3379 11.00000 0.05 2.80 Q2 1 0.1192 0.6459 -0.0119 11.00000 0.05 2.76 Q3 1 0.1385 -0.1873 0.1591 11.00000 0.05 2.46 Q4 1 0.0786 0.1144 0.1636 11.00000 0.05 2.29 Q5 1 1.0399 0.2631 0.3361 11.00000 0.05 2.16 Q6 1 0.8256 0.9965 0.5143 11.00000 0.05 1.85 Q7 1 0.5457 0.5791 0.3569 11.00000 0.05 1.23 Q8 1 0.4647 0.6767 -0.0388 11.00000 0.05 1.20 Q9 1 0.7854 0.6298 0.2376 11.00000 0.05 1.05 Q10 1 0.6020 0.6807 0.3892 11.00000 0.05 1.00 Q11 1 0.6352 0.5056 0.2479 11.00000 0.05 0.89 Q12 1 0.9815 0.2344 0.3438 11.00000 0.05 0.89 Q13 1 0.7603 0.6117 0.3585 11.00000 0.05 0.81 Q14 1 1.0906 0.7743 0.1742 11.00000 0.05 0.74 Q15 1 0.4349 0.4911 0.2922 11.00000 0.05 0.73 Q16 1 0.1600 -0.0944 0.0752 11.00000 0.05 0.68 Q17 1 0.2533 0.2726 0.1695 11.00000 0.05 0.61 Q18 1 0.5436 0.6239 0.1804 11.00000 0.05 0.56 Q19 1 0.5842 0.8188 0.5056 11.00000 0.05 0.56 Q20 1 0.2785 0.5811 -0.0319 11.00000 0.05 0.55 ; _shelx_res_checksum 7724 _shelx_hkl_file ; -2 0 0 2600.92 82.8850 4 -2 0 0 2247.59 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4 0 243.987 21.6647 1 5 4 0 278.223 10.0959 3 5 4 0 282.048 9.91037 2 -6 -4 0 634.919 20.6872 4 -6 -4 0 575.002 33.8230 1 6 4 0 573.255 20.6426 3 6 4 0 605.799 20.6687 3 6 4 0 623.120 36.1466 1 6 4 0 601.402 20.8133 4 6 4 0 629.141 20.5638 2 -7 -4 0 638.074 37.0697 1 -7 -4 0 660.888 21.6768 4 -7 -4 0 614.990 21.4406 2 7 4 0 585.679 37.9949 1 7 4 0 656.420 21.5357 2 7 4 0 621.057 21.5856 3 7 4 0 627.617 21.8696 4 -8 -4 0 620.084 22.1531 2 -8 -4 0 677.578 22.4512 4 -8 -4 0 717.137 41.0254 1 8 4 0 619.604 22.3055 3 8 4 0 647.075 22.2865 3 8 4 0 654.076 42.0547 1 8 4 0 661.581 22.2741 2 8 4 0 637.169 22.6765 4 -9 -4 0 1187.05 40.8116 4 -9 -4 0 1209.06 58.9495 1 -9 -4 0 1187.28 40.5596 2 9 4 0 1278.50 40.7086 2 9 4 0 1259.65 40.6732 3 9 4 0 1213.25 40.7157 3 9 4 0 1184.04 61.2112 1 9 4 0 1203.44 41.0838 4 -10 -4 0 721.131 24.8619 2 -10 -4 0 731.183 46.8256 1 10 4 0 698.994 25.0030 2 10 4 0 726.192 25.5218 4 10 4 0 749.851 24.8978 3 10 4 0 680.538 49.9071 1 10 4 0 727.115 24.9288 3 -11 -4 0 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240.435 8.41098 2 -4 -7 0 244.576 8.95192 4 -4 -7 0 236.395 22.7290 1 4 7 0 237.172 9.19003 4 4 7 0 235.382 8.60522 2 4 7 0 237.895 9.31806 3 4 7 0 229.590 23.6183 1 -5 -7 0 137.457 5.73848 2 -5 -7 0 143.181 6.31260 4 5 7 0 147.841 5.98140 2 5 7 0 154.624 24.0083 1 5 7 0 145.600 6.77640 4 5 7 0 142.173 6.79426 3 -6 -7 0 63.5112 4.63704 4 -6 -7 0 72.5752 16.3193 1 -6 -7 0 58.4706 4.03130 2 6 7 0 61.8847 17.0651 1 6 7 0 64.4828 5.27567 4 6 7 0 68.7623 5.26276 3 6 7 0 71.5241 4.37302 2 -7 -7 0 20.8524 15.5106 1 -7 -7 0 4.10276 2.49460 4 -7 -7 0 2.26196 1.99212 2 7 7 0 2.88414 2.53366 3 7 7 0 35.0102 28.3993 1 7 7 0 2.15887 2.85964 4 7 7 0 4.65720 2.15300 2 7 7 0 2.78447 2.69087 3 -8 -7 0 91.2554 19.2994 1 -8 -7 0 103.722 5.58429 2 8 7 0 97.5181 6.58488 3 8 7 0 102.431 7.08661 4 8 7 0 110.660 22.0573 1 8 7 0 100.032 6.58388 3 -9 -7 0 159.881 7.48870 2 -9 -7 0 157.448 23.8183 1 9 7 0 120.324 25.7475 1 9 7 0 161.750 8.45317 3 9 7 0 169.399 8.50768 3 9 7 0 177.016 9.23367 4 -10 -7 0 266.886 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15 -1 -5 202.166 31.1403 1 15 -1 -5 240.175 10.8411 4 -15 1 5 209.896 31.3144 1 -15 1 5 229.465 11.0970 2 14 -1 -5 240.557 10.4524 4 14 -1 -5 233.708 10.2844 3 14 -1 -5 214.044 29.5729 1 -14 1 5 234.872 30.1091 1 -14 1 5 210.178 10.5732 2 13 -1 -5 54.5166 19.9935 1 13 -1 -5 53.7859 5.81779 3 13 -1 -5 60.0061 5.98263 4 -13 1 5 53.1394 4.52642 2 -13 1 5 54.0486 5.21793 3 -13 1 5 58.9421 19.8241 1 -13 1 5 47.1230 4.41444 4 12 -1 -5 1.48454 2.66502 4 12 -1 -5 2.69222 2.83057 3 12 -1 -5 9.25724 15.4989 1 -12 1 5 3.66765 2.46018 3 -12 1 5 1.77379 2.89991 2 -12 1 5 5.94865 14.8857 1 -12 1 5 2.21906 2.36678 4 11 -1 -5 111.882 6.47326 3 11 -1 -5 129.972 20.6346 1 11 -1 -5 125.412 6.27429 4 11 -1 -5 109.173 6.56679 2 -11 1 5 114.079 5.79785 4 -11 1 5 98.3585 16.9819 1 -11 1 5 111.177 6.47959 2 -11 1 5 115.438 6.01527 3 10 -1 -5 339.525 12.0805 2 10 -1 -5 294.941 28.1777 1 10 -1 -5 329.810 11.9419 4 10 -1 -5 322.029 12.1295 3 -10 1 5 301.897 12.0067 2 -10 1 5 321.038 11.9955 3 -10 1 5 328.708 11.7998 4 -10 1 5 324.258 27.1315 1 9 -1 -5 132.452 20.2625 1 9 -1 -5 123.171 6.18331 3 9 -1 -5 113.167 5.69366 4 9 -1 -5 123.407 5.81951 2 -9 1 5 135.978 19.5574 1 -9 1 5 127.030 5.57109 4 -9 1 5 117.613 5.89891 2 -9 1 5 126.188 5.82709 3 8 -1 -5 136.134 5.81329 2 8 -1 -5 130.423 5.66264 4 8 -1 -5 141.638 17.9395 1 -8 1 5 134.176 5.96600 2 -8 1 5 131.112 16.3816 1 -8 1 5 132.195 5.70469 4 -8 1 5 135.179 6.01819 3 7 -1 -5 66.1383 3.49428 4 7 -1 -5 70.9172 3.77941 2 7 -1 -5 49.1166 9.47987 1 -7 1 5 69.8471 3.91401 2 -7 1 5 58.3316 4.40718 4 -7 1 5 70.1774 4.10626 3 -7 1 5 65.2650 10.8291 1 6 -1 -5 114.436 4.97674 3 6 -1 -5 115.491 12.3306 1 6 -1 -5 108.390 4.48339 2 6 -1 -5 104.382 4.22965 4 -6 1 5 107.893 4.32631 4 -6 1 5 97.0758 4.53156 2 -6 1 5 95.7950 12.0313 1 5 -1 -5 26.4043 6.13604 1 5 -1 -5 30.5198 2.46486 2 -5 1 5 28.9626 2.22754 2 -5 1 5 29.2734 2.65172 3 -5 1 5 28.7591 1.86047 4 -5 1 5 21.8434 6.09596 1 4 -1 -5 36.3365 5.43337 1 4 -1 -5 27.7109 1.82493 2 -4 1 5 22.4777 5.06582 1 -4 1 5 25.0713 1.45898 4 3 -1 -5 12.5531 3.60795 1 -3 1 5 7.54789 3.54400 1 2 -1 -5 126.711 4.38169 2 2 -1 -5 133.516 7.93150 1 2 -1 -5 123.149 4.64269 3 -2 1 5 117.000 7.50353 1 -2 1 5 123.920 4.38460 2 -2 1 5 124.579 4.19863 4 1 -1 -5 323.559 10.7435 3 1 -1 -5 319.762 10.5210 4 1 -1 -5 327.192 10.6022 2 1 -1 -5 316.691 13.4140 1 -1 1 5 312.882 10.5947 2 -1 1 5 313.544 13.3086 1 -1 1 5 309.902 10.5237 4 -1 1 5 335.156 10.7604 3 0 -1 -5 195.160 6.66276 4 0 -1 -5 201.799 9.65004 1 0 -1 -5 200.466 6.71021 3 0 -1 -5 203.658 6.66228 2 0 1 5 191.704 9.58972 1 0 1 5 195.897 6.66335 2 0 1 5 193.133 6.68743 4 0 1 5 200.914 6.74534 3 -1 -1 -5 6673.71 217.977 1 -1 -1 -5 6574.39 217.938 1 -2 -1 -5 5520.84 172.497 1 -2 -1 -5 5016.40 168.296 2 -2 -1 -5 5157.54 168.457 4 2 1 5 4779.77 168.451 4 2 1 5 5466.12 172.505 1 -3 -1 -5 3167.79 102.594 1 -3 -1 -5 2820.72 97.5505 4 3 1 5 3148.10 102.625 1 3 1 5 2817.77 97.3042 4 -4 -1 -5 1977.45 62.6889 4 -4 -1 -5 2014.82 69.6317 1 -4 -1 -5 1810.50 62.4182 2 4 1 5 1887.32 62.0916 3 4 1 5 1888.59 62.7188 4 4 1 5 1902.89 69.3891 1 -5 -1 -5 572.025 27.4789 1 -5 -1 -5 556.261 18.5774 4 -5 -1 -5 524.446 18.3040 2 5 1 5 567.681 17.8226 3 5 1 5 517.910 18.7054 4 5 1 5 520.728 17.8463 3 5 1 5 558.580 27.8704 1 -6 -1 -5 931.595 31.9277 2 -6 -1 -5 948.870 42.3449 1 -6 -1 -5 975.839 32.1766 4 6 1 5 948.781 43.1451 1 6 1 5 963.464 31.4232 3 6 1 5 970.189 32.3382 4 6 1 5 982.101 31.3980 3 -7 -1 -5 356.133 12.4382 4 -7 -1 -5 336.364 12.1863 2 -7 -1 -5 338.617 24.6578 1 7 1 5 338.112 11.3790 3 7 1 5 343.612 11.3652 3 7 1 5 285.875 25.3294 1 -8 -1 -5 10.2510 2.28570 2 -8 -1 -5 7.47945 2.14005 4 -8 -1 -5 5.48261 10.1470 1 8 1 5 4.85194 11.7759 1 8 1 5 10.2817 1.27141 3 8 1 5 9.04257 1.29929 3 8 1 5 8.03794 2.51859 4 -9 -1 -5 19.1338 2.75157 2 -9 -1 -5 22.1756 3.04080 4 -9 -1 -5 11.3146 12.8183 1 9 1 5 3.20754 13.8810 1 9 1 5 18.8470 3.03649 4 9 1 5 23.9680 2.44735 3 9 1 5 24.5781 2.41378 3 -10 -1 -5 91.4183 18.5992 1 -10 -1 -5 85.2273 5.97053 2 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16.2605 4 -11 -2 -5 174.872 24.0417 1 -11 -2 -5 229.928 9.93229 2 11 2 5 227.645 10.8412 4 11 2 5 241.750 8.40800 3 11 2 5 175.345 26.2395 1 11 2 5 224.026 8.32511 3 -12 -2 -5 52.3993 20.4025 1 -12 -2 -5 35.6988 3.99413 2 12 2 5 42.3666 3.64943 3 12 2 5 19.3456 21.7248 1 12 2 5 32.8699 4.41172 4 12 2 5 40.9750 3.48619 3 -13 -2 -5 -1.5512 3.30462 2 -13 -2 -5 1.10209 20.0064 1 13 2 5 1.14512 1.83029 3 13 2 5 -0.1481 2.06125 3 13 2 5 -1.0341 4.14273 4 -14 -2 -5 11.3540 3.88987 2 14 2 5 13.8753 4.76059 4 -15 -2 -5 13.6566 4.28915 2 15 2 5 13.9327 5.12548 4 -16 -2 -5 88.9703 8.65512 2 16 2 5 90.4168 10.3361 4 -17 -2 -5 92.7725 9.15631 2 17 2 5 68.3150 7.00553 4 -18 -2 -5 40.0654 5.70053 2 18 2 5 28.7973 6.61102 4 -19 -2 -5 23.4425 5.77810 2 19 2 5 7.54185 6.43054 4 21 -3 -5 14.3896 4.84072 3 -21 3 5 14.2501 5.86293 2 20 -3 -5 1.20555 4.15393 3 -20 3 5 3.16883 5.13695 2 19 -3 -5 3.21689 4.08264 3 -19 3 5 10.2218 5.05399 2 18 -3 -5 0.16113 3.78184 3 -18 3 5 4.34503 4.66790 2 17 -3 -5 25.3025 4.13739 3 -17 3 5 32.8061 4.99367 2 16 -3 -5 56.6604 6.51825 3 -16 3 5 47.9138 5.17538 2 15 -3 -5 22.9148 20.2217 1 15 -3 -5 21.4667 3.65908 3 -15 3 5 23.6259 3.97125 3 -15 3 5 24.1323 3.90967 2 -15 3 5 8.45788 19.5616 1 14 -3 -5 66.4513 21.6789 1 14 -3 -5 77.0470 6.30943 3 -14 3 5 81.0504 6.83533 2 -14 3 5 73.9519 5.83743 3 -14 3 5 41.4087 20.0057 1 13 -3 -5 13.5050 16.2001 1 13 -3 -5 -3.6560 2.76741 3 -13 3 5 -1.5515 2.44866 4 -13 3 5 12.5064 16.0757 1 -13 3 5 0.64765 2.93810 2 -13 3 5 -1.8571 2.38047 3 12 -3 -5 225.745 27.9123 1 12 -3 -5 228.474 9.69578 3 -12 3 5 223.113 9.41009 3 -12 3 5 236.516 9.42582 4 -12 3 5 253.488 28.5210 1 -12 3 5 225.503 9.85297 2 11 -3 -5 230.962 9.66659 2 11 -3 -5 237.856 9.74453 3 11 -3 -5 225.593 25.7177 1 -11 3 5 243.470 9.47868 3 -11 3 5 248.192 9.32640 4 -11 3 5 239.472 24.6417 1 -11 3 5 226.118 9.69801 2 10 -3 -5 853.336 29.0693 3 10 -3 -5 843.882 41.5686 1 10 -3 -5 891.256 29.0150 2 -10 3 5 841.096 41.4766 1 -10 3 5 872.692 28.7683 4 -10 3 5 808.497 28.9633 2 -10 3 5 882.969 28.9819 3 9 -3 -5 2012.89 65.2955 2 9 -3 -5 1939.67 65.3799 3 9 -3 -5 2015.05 75.6247 1 -9 3 5 1886.61 65.2885 2 -9 3 5 2061.97 65.3646 3 -9 3 5 2018.49 65.1086 4 -9 3 5 1971.69 75.9343 1 8 -3 -5 822.828 25.9858 2 8 -3 -5 682.929 26.5444 3 8 -3 -5 797.153 35.2568 1 -8 3 5 820.546 26.0556 3 -8 3 5 769.224 25.9968 2 -8 3 5 733.667 34.6800 1 -8 3 5 786.895 25.7639 4 7 -3 -5 2530.02 77.1651 2 7 -3 -5 2472.86 84.5965 1 7 -3 -5 2270.60 77.2929 3 -7 3 5 2477.46 77.2664 3 -7 3 5 2231.39 76.9944 4 -7 3 5 2401.23 84.4605 1 -7 3 5 2149.23 77.2160 2 6 -3 -5 2355.85 75.5128 2 6 -3 -5 2448.23 81.7586 1 6 -3 -5 2254.44 75.6876 3 -6 3 5 2233.63 75.3431 4 -6 3 5 2386.44 81.7663 1 -6 3 5 2359.71 75.6505 3 -6 3 5 2172.48 75.4871 2 5 -3 -5 1034.64 37.7878 1 5 -3 -5 973.099 32.6127 3 5 -3 -5 973.048 32.4572 2 -5 3 5 989.226 37.5479 1 -5 3 5 966.507 32.3958 2 4 -3 -5 20.4365 1.65570 2 4 -3 -5 13.3958 4.47145 1 -4 3 5 11.9804 4.28930 1 -4 3 5 23.5220 2.00129 3 -4 3 5 19.2175 1.65116 2 3 -3 -5 21.2198 1.95511 3 3 -3 -5 14.5798 4.05380 1 3 -3 -5 19.2953 1.39538 2 -3 3 5 13.1478 4.15077 1 -3 3 5 17.8779 1.42666 4 -3 3 5 18.7997 1.40863 2 2 -3 -5 137.711 8.82111 1 2 -3 -5 145.902 4.99689 4 2 -3 -5 146.725 4.93057 2 2 -3 -5 139.990 5.22504 3 -2 3 5 154.694 5.23664 3 -2 3 5 136.175 4.92424 2 -2 3 5 143.265 5.00596 4 -2 3 5 133.424 9.09642 1 1 -3 -5 75.7706 7.29040 1 1 -3 -5 78.2661 2.87683 2 1 -3 -5 77.8631 3.18074 3 1 -3 -5 78.1789 3.03898 4 -1 3 5 74.4637 2.86920 2 -1 3 5 77.0272 3.07588 4 -1 3 5 92.7048 7.44123 1 -1 3 5 86.2419 3.21737 3 0 -3 -5 170.089 5.86314 4 0 -3 -5 164.496 5.85738 3 0 -3 -5 171.049 5.67149 2 0 -3 -5 163.535 10.2669 1 0 3 5 164.653 5.67070 2 0 3 5 162.783 5.90171 4 0 3 5 171.612 5.88617 3 -1 -3 -5 48.8516 7.72325 1 -1 -3 -5 43.3855 2.13939 3 -1 -3 -5 49.2539 6.54383 1 -1 -3 -5 45.3985 1.97780 2 1 3 5 43.8820 2.41616 4 1 3 5 45.0886 2.19156 3 -2 -3 -5 938.595 37.2607 1 -2 -3 -5 925.918 31.4782 3 -2 -3 -5 1003.27 31.5060 2 -2 -3 -5 972.337 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8.09414 4.94598 2 17 1 9 5.90588 5.63634 4 -18 -1 -9 27.8594 5.76723 2 18 1 9 26.6370 6.66992 4 21 -2 -9 -4.8208 5.17402 3 -21 2 9 -10.536 5.33927 2 20 -2 -9 23.5799 5.40380 3 -20 2 9 33.9495 5.96902 2 19 -2 -9 43.4571 5.57655 3 -19 2 9 53.9093 5.95320 2 18 -2 -9 100.465 9.02930 3 -18 2 9 103.930 9.59428 2 17 -2 -9 222.911 11.5427 3 -17 2 9 220.174 11.9755 2 16 -2 -9 198.735 11.0539 3 -16 2 9 223.177 11.2710 2 15 -2 -9 126.102 28.0520 1 15 -2 -9 126.684 8.55748 3 -15 2 9 119.187 8.53396 2 -15 2 9 127.014 27.3927 1 14 -2 -9 24.3813 20.8697 1 14 -2 -9 63.4512 6.83373 3 -14 2 9 53.3794 4.03522 4 -14 2 9 53.0401 20.9803 1 -14 2 9 46.1493 4.31654 2 13 -2 -9 8.14712 3.57474 3 13 -2 -9 -15.181 17.5690 1 -13 2 9 19.0129 17.6554 1 -13 2 9 6.02703 3.05568 2 -13 2 9 5.76748 2.46607 4 12 -2 -9 -7.4915 14.1255 1 12 -2 -9 6.24127 3.26608 3 -12 2 9 2.49474 2.96224 2 -12 2 9 0.57898 2.18805 4 -12 2 9 -6.0568 13.8655 1 11 -2 -9 6.88102 3.08918 3 11 -2 -9 8.30625 13.5976 1 -11 2 9 30.2963 14.1714 1 -11 2 9 10.6448 2.77872 2 -11 2 9 9.89480 2.16548 4 -11 2 9 6.05289 2.82045 3 10 -2 -9 1.83023 2.63288 3 10 -2 -9 1.53828 2.22817 2 10 -2 -9 15.5927 11.4718 1 -10 2 9 3.26853 1.74180 4 -10 2 9 5.52893 10.3360 1 -10 2 9 2.45464 2.33750 3 -10 2 9 -0.1484 2.07536 2 9 -2 -9 29.3681 3.32724 3 9 -2 -9 29.9934 10.9299 1 9 -2 -9 35.8024 3.69919 2 -9 2 9 22.4129 10.4590 1 -9 2 9 28.3950 2.74894 2 -9 2 9 25.5157 2.87396 3 -9 2 9 30.9669 3.04105 4 8 -2 -9 374.829 23.6759 1 8 -2 -9 380.103 13.1201 2 8 -2 -9 362.778 13.7955 3 -8 2 9 373.311 23.3100 1 -8 2 9 354.411 13.1492 2 -8 2 9 388.863 13.6451 3 7 -2 -9 694.469 25.2523 3 7 -2 -9 740.509 33.7954 1 7 -2 -9 771.143 24.7634 2 -7 2 9 726.035 33.6588 1 -7 2 9 776.943 25.2313 3 -7 2 9 720.352 24.7810 2 -7 2 9 747.708 24.4459 4 6 -2 -9 1529.89 53.1902 3 6 -2 -9 1612.28 60.1155 1 6 -2 -9 1688.93 52.7240 2 -6 2 9 1721.94 53.1584 3 -6 2 9 1554.74 52.4112 4 -6 2 9 1540.30 52.6929 2 -6 2 9 1609.22 60.0171 1 5 -2 -9 1103.47 43.2176 1 5 -2 -9 1121.83 36.7164 2 -5 2 9 1078.31 43.1065 1 -5 2 9 1156.67 37.1145 3 4 -2 -9 2028.74 68.9411 1 4 -2 -9 1882.04 63.2399 3 4 -2 -9 2010.09 62.9076 2 -4 2 9 2025.31 63.2527 3 -4 2 9 1810.90 62.8732 2 -4 2 9 1912.49 68.4733 1 -4 2 9 1828.89 62.6541 4 3 -2 -9 1318.08 45.0694 2 3 -2 -9 1423.27 50.3429 1 3 -2 -9 1372.81 45.1474 3 -3 2 9 1346.54 49.9096 1 -3 2 9 1346.61 44.6699 4 -3 2 9 1446.80 45.1931 3 -3 2 9 1349.85 44.8557 2 2 -2 -9 902.153 29.9672 3 2 -2 -9 901.531 29.7871 2 2 -2 -9 928.942 29.6016 4 2 -2 -9 879.629 34.7232 1 -2 2 9 876.490 29.6098 4 -2 2 9 920.058 34.8349 1 -2 2 9 881.340 29.7247 2 -2 2 9 951.457 30.0271 3 1 -2 -9 800.943 27.1097 3 1 -2 -9 826.627 32.2078 1 1 -2 -9 857.324 26.9770 2 1 -2 -9 844.744 26.9119 4 -1 2 9 773.788 26.9436 2 -1 2 9 875.070 27.1978 3 -1 2 9 777.487 26.9265 4 -1 2 9 806.297 31.7760 1 0 -2 -9 430.316 14.0777 4 0 -2 -9 420.192 14.1261 3 0 -2 -9 398.461 19.4178 1 0 -2 -9 432.334 14.0807 2 0 2 9 437.490 14.2109 3 0 2 9 431.281 14.0747 2 0 2 9 411.000 19.5255 1 0 2 9 395.305 14.1231 4 -1 -2 -9 20.6751 2.22381 2 -1 -2 -9 24.6144 6.48111 1 -1 -2 -9 25.3996 1.95571 3 -1 -2 -9 22.4186 2.55183 4 1 2 9 27.5207 2.51037 4 1 2 9 25.1077 2.15671 2 1 2 9 30.7080 2.13988 3 -2 -2 -9 1056.57 41.3971 1 -2 -2 -9 1066.80 41.2537 1 -2 -2 -9 1043.25 34.6595 3 -2 -2 -9 1073.22 34.8205 2 -2 -2 -9 1107.67 35.0243 4 2 2 9 1074.01 34.7409 3 2 2 9 1001.40 35.0893 4 -3 -2 -9 142.553 13.5468 1 -3 -2 -9 129.801 5.00613 2 -3 -2 -9 117.144 13.4099 1 -3 -2 -9 131.265 5.37366 4 -3 -2 -9 119.338 4.50141 3 3 2 9 124.126 4.62768 3 -4 -2 -9 153.313 15.5233 1 -4 -2 -9 149.139 5.93863 2 -4 -2 -9 136.464 5.20763 3 -4 -2 -9 152.838 6.37972 4 4 2 9 145.261 5.31043 3 4 2 9 178.613 6.86060 4 -5 -2 -9 32.8386 9.37718 1 -5 -2 -9 49.5827 3.42638 2 -5 -2 -9 46.6032 3.89810 4 5 2 9 36.6955 10.0061 1 -6 -2 -9 99.5678 5.48658 4 -6 -2 -9 95.9630 5.05221 2 -6 -2 -9 77.8028 12.7622 1 6 2 9 85.9710 13.3468 1 6 2 9 107.080 6.17269 4 -7 -2 -9 46.1264 4.80889 4 -7 -2 -9 36.1524 11.3534 1 -7 -2 -9 51.1225 4.33964 2 7 2 9 24.0712 11.8074 1 -8 -2 -9 129.419 6.53446 2 -8 -2 -9 96.5507 16.6692 1 8 2 9 117.890 19.7367 1 8 2 9 141.060 7.72898 4 -9 -2 -9 9.34979 13.1197 1 -9 -2 -9 26.8543 3.20029 2 9 2 9 14.4871 3.61601 4 9 2 9 32.8417 17.1802 1 -10 -2 -9 2.46205 3.04478 2 -10 -2 -9 -2.3254 16.4204 1 10 2 9 7.66153 16.9179 1 10 2 9 -0.8831 3.54686 4 -11 -2 -9 11.0238 3.44492 2 -11 -2 -9 5.86296 17.1743 1 11 2 9 5.19270 3.81946 4 11 2 9 10.4420 19.3676 1 -12 -2 -9 80.9329 7.31899 2 12 2 9 92.1229 8.68785 4 -13 -2 -9 145.967 8.98292 2 13 2 9 143.873 10.3188 4 -14 -2 -9 206.525 10.6633 2 14 2 9 185.184 12.0075 4 -15 -2 -9 188.467 10.7919 2 15 2 9 188.284 18.9481 4 16 2 9 38.0171 6.26906 4 -17 -2 -9 25.8988 5.38051 2 17 2 9 11.1895 6.19440 4 -18 -2 -9 9.99100 5.39004 2 18 2 9 8.76242 6.40445 4 21 -3 -9 15.9319 5.46563 3 -21 3 9 16.0497 5.89061 2 20 -3 -9 33.2183 5.67492 3 -20 3 9 35.1273 6.02034 2 19 -3 -9 -1.3760 4.59291 3 -19 3 9 -2.4542 4.97529 2 18 -3 -9 31.1191 5.05551 3 -18 3 9 18.0234 4.99716 2 17 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9 -3 -9 411.692 15.7092 3 9 -3 -9 450.587 15.1681 2 -9 3 9 432.541 14.7526 4 -9 3 9 445.520 15.5671 3 -9 3 9 413.038 15.1712 2 -9 3 9 428.350 26.8967 1 8 -3 -9 840.553 37.9723 1 8 -3 -9 801.142 28.6002 3 8 -3 -9 896.743 28.1739 2 -8 3 9 870.601 37.9381 1 -8 3 9 865.798 28.5237 3 -8 3 9 813.315 27.8652 4 -8 3 9 813.468 28.1565 2 7 -3 -9 155.142 6.06046 2 7 -3 -9 153.159 6.87414 3 7 -3 -9 152.214 15.9092 1 -7 3 9 147.081 5.56419 4 -7 3 9 156.132 6.55482 3 -7 3 9 143.582 6.11681 2 -7 3 9 155.655 14.7021 1 6 -3 -9 82.5176 3.84450 2 6 -3 -9 89.2427 12.8823 1 6 -3 -9 84.9335 4.69247 3 -6 3 9 76.1230 11.5900 1 -6 3 9 83.7384 4.42875 3 -6 3 9 69.9695 3.84678 2 5 -3 -9 33.3605 2.43745 2 5 -3 -9 33.5523 7.52628 1 -5 3 9 23.9382 2.53847 2 -5 3 9 37.8515 7.60859 1 -5 3 9 30.4487 2.00589 4 4 -3 -9 70.5210 3.09959 2 4 -3 -9 59.2402 3.85829 3 4 -3 -9 75.8736 10.4760 1 -4 3 9 71.2439 3.72113 3 -4 3 9 65.9950 2.84557 4 -4 3 9 53.2530 7.60128 1 -4 3 9 68.4510 3.19188 2 3 -3 -9 196.779 6.55905 4 3 -3 -9 196.331 12.9667 1 3 -3 -9 183.917 7.13089 3 -3 3 9 195.534 7.12516 3 -3 3 9 189.346 6.58571 4 -3 3 9 185.328 6.71635 2 -3 3 9 170.830 12.7627 1 2 -3 -9 78.5950 3.81966 3 2 -3 -9 82.2141 3.35210 2 2 -3 -9 77.3091 10.0422 1 2 -3 -9 86.0544 3.26887 4 -2 3 9 83.9030 9.48205 1 -2 3 9 79.8149 3.31272 4 -2 3 9 77.0706 3.37468 2 1 -3 -9 45.0774 6.78448 1 1 -3 -9 48.0124 2.42000 4 1 -3 -9 50.9292 2.84161 3 -1 3 9 41.4388 2.52758 4 -1 3 9 49.8490 2.84674 3 -1 3 9 49.1107 6.90418 1 0 -3 -9 -0.1415 1.12501 4 0 -3 -9 2.33730 1.09673 3 0 -3 -9 -5.7616 5.66926 1 0 -3 -9 0.32645 0.95699 2 0 3 9 1.40506 1.15976 4 0 3 9 2.14591 4.95577 1 -1 -3 -9 532.727 17.6601 4 -1 -3 -9 549.001 24.9075 1 -1 -3 -9 523.888 17.4887 3 -1 -3 -9 528.061 24.6623 1 1 3 9 545.831 17.5741 3 1 3 9 511.613 17.4938 2 1 3 9 495.782 17.7268 4 -2 -3 -9 192.637 6.88111 3 -2 -3 -9 216.788 15.4182 1 -2 -3 -9 189.742 15.4909 1 -2 -3 -9 205.597 7.32605 4 -2 -3 -9 197.274 7.01193 2 2 3 9 199.582 6.98220 3 2 3 9 178.310 7.70572 4 -3 -3 -9 39.8737 8.47995 1 -3 -3 -9 35.5480 2.18366 3 -3 -3 -9 39.5586 3.16054 4 -3 -3 -9 35.1707 2.60355 2 -3 -3 -9 39.8633 8.46165 1 3 3 9 38.8979 2.32145 3 3 3 9 37.5096 3.65357 4 -4 -3 -9 43.2239 2.36379 3 -4 -3 -9 50.2157 3.13640 2 -4 -3 -9 37.4368 8.89338 1 -4 -3 -9 40.2505 3.57080 4 4 3 9 45.3322 2.46794 3 4 3 9 51.1342 4.25550 4 -5 -3 -9 8.31832 1.68344 2 -5 -3 -9 8.30843 8.75551 1 -5 -3 -9 5.69173 1.83862 2 -5 -3 -9 7.80734 1.94645 4 5 3 9 3.64920 9.54143 1 5 3 9 9.52148 1.15121 3 5 3 9 6.83850 2.28209 4 -6 -3 -9 139.949 6.32698 2 -6 -3 -9 143.013 19.7385 1 -6 -3 -9 146.170 6.77897 4 6 3 9 139.797 21.1474 1 6 3 9 144.525 5.23137 3 6 3 9 142.085 7.34656 4 -7 -3 -9 429.653 30.7338 1 -7 -3 -9 389.481 14.4866 2 7 3 9 415.059 15.3455 4 7 3 9 400.565 32.1117 1 -8 -3 -9 501.643 34.9904 1 -8 -3 -9 486.551 17.4747 2 8 3 9 473.656 36.4504 1 8 3 9 501.919 18.3211 4 -9 -3 -9 505.887 17.8756 2 -9 -3 -9 469.802 37.4288 1 9 3 9 510.835 18.7934 4 9 3 9 472.717 39.2115 1 -10 -3 -9 191.198 25.4177 1 -10 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10 20 507.167 38.8245 1 8 -10 -20 418.845 16.7426 3 8 -10 -20 430.289 52.6672 1 -8 10 20 416.481 15.3460 4 -8 10 20 418.966 15.2448 2 -8 10 20 436.435 37.3874 1 7 -10 -20 46.0537 4.63123 3 -7 10 20 57.3064 18.4163 1 -7 10 20 56.5915 5.09850 2 -7 10 20 60.9079 5.41861 4 6 -10 -20 20.1707 3.80831 3 6 -10 -20 30.0675 3.64335 2 6 -10 -20 28.9037 20.9784 1 -6 10 20 24.3301 3.32274 4 -6 10 20 25.3408 2.93418 2 -6 10 20 18.2505 16.1998 1 5 -10 -20 -1.2385 2.26862 2 5 -10 -20 -36.635 17.3286 1 5 -10 -20 -0.4346 3.28143 3 -5 10 20 -2.1710 2.34708 2 -5 10 20 -1.1264 16.4428 1 -5 10 20 -1.1994 2.81783 4 4 -10 -20 24.6350 2.76830 2 4 -10 -20 22.5229 3.76893 3 4 -10 -20 44.5323 21.7158 1 -4 10 20 16.6772 3.36239 4 -4 10 20 18.8507 2.71697 2 -4 10 20 35.0244 18.2049 1 3 -10 -20 0.70599 3.21424 3 3 -10 -20 17.9164 18.0151 1 3 -10 -20 -1.4144 2.25043 2 -3 10 20 0.86002 2.33897 2 -3 10 20 1.12819 3.12283 4 2 -10 -20 6.58401 2.43461 2 2 -10 -20 1.17237 3.07603 3 2 -10 -20 -9.7977 18.7361 1 2 -10 -20 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5.89740 4.34521 4 -20 11 20 -3.2267 5.32990 2 19 -11 -20 5.21564 6.59226 3 -19 11 20 10.2910 4.18470 4 -19 11 20 7.07297 5.13347 2 18 -11 -20 33.7119 7.03665 3 -18 11 20 40.1422 4.60235 4 -18 11 20 35.7626 5.61962 2 17 -11 -20 185.746 13.9582 3 -17 11 20 206.326 11.5053 2 -17 11 20 194.544 9.90201 4 -16 11 20 320.786 13.3442 4 -16 11 20 337.981 14.4153 2 15 -11 -20 263.873 14.7601 3 -15 11 20 265.814 11.3661 4 -15 11 20 263.310 12.1013 2 14 -11 -20 252.406 14.1652 3 -14 11 20 270.379 11.7521 2 -14 11 20 260.077 11.0205 4 13 -11 -20 56.2654 6.51349 3 -13 11 20 61.0827 6.48855 2 -13 11 20 64.5715 6.01251 4 12 -11 -20 6.70687 4.90036 3 -12 11 20 2.30225 2.83987 4 -12 11 20 5.48912 3.16615 2 11 -11 -20 1.52365 4.53579 3 -11 11 20 -3.3051 2.85162 2 -11 11 20 -2.3882 2.76672 4 -11 11 20 -5.4716 21.2859 1 10 -11 -20 42.4804 5.40971 3 -10 11 20 41.0404 19.3609 1 -10 11 20 41.3358 3.64786 4 -10 11 20 42.2095 3.70686 2 9 -11 -20 43.1783 4.93994 3 9 -11 -20 16.1469 21.0531 1 -9 11 20 56.9628 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2 7 -6 -36 37.6706 6.20991 3 -7 6 36 29.5705 5.67758 2 6 -6 -36 8.08183 5.32780 3 -6 6 36 7.48102 5.20967 2 5 -6 -36 0.31245 4.93414 3 -5 6 36 6.73883 5.30851 2 4 -6 -36 8.79408 4.95052 3 -4 6 36 4.10974 5.19589 2 -3 6 36 41.9003 6.04616 2 2 -6 -36 106.036 9.27375 3 8 -7 -36 122.257 11.6996 3 -8 7 36 111.307 10.6718 2 7 -7 -36 166.682 12.4982 3 -7 7 36 167.602 11.8324 2 6 -7 -36 252.855 13.8651 3 -6 7 36 262.314 13.8455 2 5 -7 -36 143.560 11.0772 3 -5 7 36 162.133 11.2537 2 4 -7 -36 103.044 9.87401 3 -4 7 36 74.7271 6.78645 2 3 6 -37 70.7186 7.84520 3 -3 -6 37 74.2614 7.50511 2 2 6 -37 42.0127 6.46095 3 -2 -6 37 51.6562 6.86633 2 1 6 -37 53.4951 6.75323 3 -1 -6 37 62.5377 6.85656 2 0 6 -37 15.7415 5.31271 3 5 5 -37 13.9836 6.71345 3 -5 -5 37 6.79721 5.53121 2 4 5 -37 1.12164 5.92542 3 -4 -5 37 4.59175 5.43312 2 3 5 -37 -2.1462 5.48284 3 -3 -5 37 1.62301 5.40062 2 2 5 -37 0.07693 5.13650 3 -2 -5 37 7.42961 5.90349 2 1 5 -37 8.92464 5.22572 3 -1 -5 37 7.64907 5.59243 2 -1 5 -37 55.2305 5.79157 3 6 4 -37 26.2374 6.91106 3 -6 -4 37 19.1586 6.02595 2 5 4 -37 23.9033 6.63137 3 -5 -4 37 36.7333 6.20082 2 4 4 -37 25.4782 6.28763 3 -4 -4 37 40.6039 5.97521 2 3 4 -37 68.0483 7.14553 3 -3 -4 37 74.6049 6.90342 2 2 4 -37 70.2624 7.04810 3 -2 -4 37 86.5225 7.79185 2 1 4 -37 88.9407 8.61069 3 -1 -4 37 105.601 11.1164 2 0 4 -37 42.6866 5.51449 3 -1 4 -37 10.3237 4.45906 3 7 3 -37 46.1811 7.57401 3 -7 -3 37 54.3390 6.71276 2 6 3 -37 43.3148 7.10604 3 -6 -3 37 49.7405 6.59988 2 5 3 -37 25.6122 6.29788 3 -5 -3 37 14.9504 5.86321 2 4 3 -37 1.28986 5.43964 3 -4 -3 37 14.1380 5.44578 2 3 3 -37 7.35733 5.19757 3 -3 -3 37 -3.6861 5.42482 2 2 3 -37 10.4561 5.06282 3 -2 -3 37 8.82806 5.58680 2 1 3 -37 25.4355 5.94056 3 -1 -3 37 18.1033 6.23428 2 0 3 -37 3.08243 4.53897 3 -1 3 -37 3.15040 4.12798 3 7 2 -37 12.3488 6.62154 3 -7 -2 37 10.8601 5.74115 2 6 2 -37 7.97911 6.29016 3 -6 -2 37 12.2289 5.62339 2 5 2 -37 8.47092 5.65982 3 -5 -2 37 9.78985 5.47376 2 4 2 -37 7.37385 5.31831 3 -4 -2 37 6.69050 5.48642 2 3 2 -37 3.55890 5.01836 3 -3 -2 37 -0.7954 5.51836 2 -2 -2 37 18.4619 6.24381 2 1 2 -37 3.62257 4.58752 3 -1 -2 37 14.6040 5.98203 2 0 2 -37 2.11753 4.30080 3 -1 2 -37 4.40729 5.15108 3 8 1 -37 11.7463 6.61985 3 -8 -1 37 9.86055 6.01213 2 7 1 -37 6.10756 6.11692 3 -7 -1 37 2.23314 5.53841 2 6 1 -37 14.9227 6.01661 3 -6 -1 37 9.94860 5.61578 2 5 1 -37 0.90059 5.26928 3 -5 -1 37 3.73700 5.78382 2 4 1 -37 -0.9832 5.00324 3 -4 -1 37 3.52988 5.24320 2 3 1 -37 48.2763 6.00998 3 -3 -1 37 57.4645 6.85340 2 2 1 -37 71.1296 9.44094 3 -2 -1 37 78.0826 7.32531 2 1 1 -37 156.099 10.3300 3 -1 -1 37 167.295 12.1030 2 0 1 -37 115.947 9.11005 3 8 0 -37 41.6015 7.44970 3 -8 0 37 49.1069 6.44417 2 7 0 -37 87.1412 8.55865 3 -7 0 37 139.316 11.3864 2 6 0 -37 135.365 12.3368 3 -6 0 37 141.448 11.6326 2 5 0 -37 148.846 12.2235 3 -5 0 37 181.800 12.1843 2 4 0 -37 84.2586 10.1937 3 -4 0 37 121.323 10.9113 2 3 0 -37 44.4020 6.17901 3 -3 0 37 62.7192 6.99201 2 2 0 -37 9.27257 4.83377 3 -2 0 37 4.36403 5.71037 2 1 0 -37 -0.6357 4.37979 3 -1 0 37 6.09928 5.91595 2 0 0 -37 -3.0518 4.05623 3 8 -1 -37 23.1256 6.80660 3 -8 1 37 22.7408 6.20722 2 7 -1 -37 5.90380 5.94939 3 -7 1 37 11.0447 5.78570 2 6 -1 -37 -3.5861 5.36946 3 -6 1 37 3.72500 5.56978 2 5 -1 -37 0.92005 5.01186 3 -5 1 37 -3.6679 5.22823 2 4 -1 -37 3.81369 4.89988 3 -4 1 37 -1.7512 5.20803 2 3 -1 -37 19.1321 6.40962 3 -3 1 37 10.9133 5.76247 2 2 -1 -37 20.2135 4.93057 3 -2 1 37 20.4722 5.80307 2 1 -1 -37 87.2114 8.90577 3 0 -1 -37 83.0627 7.19341 3 8 -2 -37 8.40462 6.23726 3 -8 2 37 20.8925 5.95849 2 7 -2 -37 70.0950 7.45817 3 -7 2 37 90.6254 7.57689 2 6 -2 -37 91.3902 10.4105 3 -6 2 37 99.0197 10.7196 2 5 -2 -37 58.9152 6.52986 3 -5 2 37 66.9554 6.99944 2 4 -2 -37 95.9932 9.72156 3 -4 2 37 62.1474 6.83559 2 -3 2 37 25.9426 5.94144 2 2 -2 -37 -0.8516 4.42593 3 -2 2 37 -0.7330 5.46823 2 1 -2 -37 0.03633 4.25857 3 8 -3 -37 -2.6147 5.64238 3 -8 3 37 0.85349 5.53205 2 7 -3 -37 -1.7182 5.28852 3 -7 3 37 -5.1479 5.33170 2 6 -3 -37 9.41747 5.53114 3 -6 3 37 8.83407 5.37881 2 5 -3 -37 46.6330 6.23982 3 -5 3 37 53.8343 6.37512 2 4 -3 -37 42.9071 5.75958 3 -4 3 37 27.6281 5.88369 2 -3 3 37 25.4205 5.90108 2 2 -3 -37 10.5415 4.78182 3 -2 3 37 16.0599 5.92781 2 1 -3 -37 1.99458 4.37080 3 8 -4 -37 13.5713 6.24674 3 -8 4 37 13.8939 5.65490 2 7 -4 -37 11.2821 5.88273 3 -7 4 37 15.1470 5.60534 2 6 -4 -37 7.77077 5.41026 3 -6 4 37 11.9376 5.45112 2 5 -4 -37 0.44170 4.98762 3 -5 4 37 1.16833 5.21095 2 4 -4 -37 6.15225 4.94347 3 -4 4 37 7.72140 5.51993 2 3 -4 -37 -4.6871 5.58453 3 -3 4 37 -4.3135 5.17574 2 2 -4 -37 -4.5319 4.52872 3 7 -5 -37 9.91425 5.75763 3 -7 5 37 10.0100 5.45070 2 6 -5 -37 28.9090 5.96926 3 -6 5 37 24.2471 5.76053 2 5 -5 -37 72.3049 6.91753 3 -5 5 37 79.1107 6.94742 2 4 -5 -37 117.288 10.5310 3 -4 5 37 141.199 11.1578 2 3 3 -38 6.87666 5.35141 3 -3 -3 38 -5.4478 5.58662 2 2 3 -38 3.30340 5.00412 3 -2 -3 38 -2.8259 5.82579 2 4 2 -38 125.252 11.5775 3 -4 -2 38 151.299 12.1587 2 3 2 -38 188.874 12.5867 3 -3 -2 38 222.609 13.4154 2 2 2 -38 162.626 11.3217 3 -2 -2 38 165.003 12.5979 2 5 1 -38 11.4183 5.84779 3 -5 -1 38 18.4422 6.05473 2 4 1 -38 -3.1896 5.10522 3 -4 -1 38 -3.5156 5.50590 2 3 1 -38 -8.5642 4.70689 3 -3 -1 38 3.43509 6.03668 2 2 1 -38 6.73096 4.83583 3 -2 -1 38 4.42857 5.78035 2 5 0 -38 56.1524 6.93317 3 -5 0 38 75.3697 7.35764 2 4 0 -38 60.4348 6.60524 3 -4 0 38 68.0063 6.83555 2 3 0 -38 100.168 9.96216 3 -3 0 38 92.5261 8.12420 2 2 0 -38 132.999 10.4372 3 -2 0 38 119.912 11.6186 2 5 -1 -38 29.5004 5.89420 3 -5 1 38 26.9333 6.23957 2 4 -1 -38 -12.110 4.66839 3 -4 1 38 0.69402 5.48594 2 3 -1 -38 9.01868 4.97940 3 -3 1 38 8.79014 5.86673 2 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7465 _exptl_absorpt_correction_T_min 0.5319 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71091 14.895 15.952 24.835 91.411 98.414 114.344 ) ; _shelx_hkl_checksum 74479 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Au1A Au 0.01898(2) 0.09568(2) 0.16324(2) 0.02478(3) Uani 1 1 d . . . . . S1A S 0.35245(7) 0.82005(5) -0.00540(3) 0.03902(16) Uani 1 1 d . . . . . N1A N 0.42781(19) 0.70610(17) -0.03170(11) 0.0365(5) Uani 1 1 d . . . . . N2A N -0.03231(16) -0.07019(14) 0.23256(8) 0.0226(4) Uani 1 1 d . . . . . N3A N -0.07942(16) -0.11492(14) 0.14686(8) 0.0225(4) Uani 1 1 d . . . . . C1A C 0.1877(2) 0.35950(18) 0.10612(12) 0.0319(5) Uani 1 1 d . . . . . C2A C 0.1604(2) 0.27598(19) 0.12888(12) 0.0331(6) Uani 1 1 d . . . . . H2A H 0.209092 0.252162 0.138196 0.040 Uiso 1 1 calc R U . . . C3A C 0.0618(2) 0.22535(17) 0.13855(10) 0.0288(5) Uani 1 1 d . . . . . C4A C -0.0054(2) 0.26575(18) 0.12435(11) 0.0298(5) Uani 1 1 d . . . . . H4A H -0.072469 0.233511 0.130211 0.036 Uiso 1 1 calc R U . . . C5A C 0.0210(2) 0.35061(18) 0.10211(11) 0.0296(5) Uani 1 1 d . . . . . H5A H -0.026770 0.375639 0.093485 0.036 Uiso 1 1 calc R U . . . C6A C 0.1186(2) 0.39765(17) 0.09288(11) 0.0275(5) Uani 1 1 d . . . . . C7A C 0.1688(2) 0.48473(18) 0.06877(11) 0.0289(5) Uani 1 1 d . . . . . C8A C 0.1332(2) 0.54804(18) 0.04794(11) 0.0303(5) Uani 1 1 d . . . . . H8A H 0.066275 0.539093 0.049042 0.036 Uiso 1 1 calc R U . . . C9A C 0.1976(2) 0.62431(18) 0.02558(11) 0.0321(6) Uani 1 1 d . . . . . H9A H 0.174583 0.668416 0.011875 0.038 Uiso 1 1 calc R U . . . C10A C 0.2958(2) 0.63733(17) 0.02289(11) 0.0304(5) Uani 1 1 d . . . . . C11A C 0.3317(2) 0.57410(19) 0.04451(13) 0.0346(6) Uani 1 1 d . . . . . H11A H 0.398629 0.582955 0.043337 0.042 Uiso 1 1 calc R U . . . C12A C 0.2684(2) 0.49899(18) 0.06746(13) 0.0333(6) Uani 1 1 d . . . . . C13A C 0.2891(2) 0.4203(2) 0.09127(15) 0.0407(7) Uani 1 1 d . . . . . C14A C 0.3719(3) 0.4540(3) 0.1423(2) 0.0649(13) Uani 1 1 d . . . . . H14A H 0.379461 0.399460 0.156687 0.078 Uiso 1 1 calc R U . . . H14B H 0.436023 0.494071 0.130841 0.078 Uiso 1 1 calc R U . . . C15A C 0.3549(4) 0.5075(3) 0.1885(2) 0.0782(16) Uani 1 1 d . . . . . H15A H 0.349717 0.563047 0.175300 0.117 Uiso 1 1 calc R U . . . H15B H 0.411420 0.525632 0.218942 0.117 Uiso 1 1 calc R U . . . H15C H 0.292745 0.468151 0.201129 0.117 Uiso 1 1 calc R U . . . C16A C 0.3164(3) 0.3687(2) 0.04755(19) 0.0564(11) Uani 1 1 d . . . . . H16A H 0.385778 0.407674 0.042263 0.068 Uiso 1 1 calc R U . . . H16B H 0.315789 0.310916 0.061711 0.068 Uiso 1 1 calc R U . . . C17A C 0.2491(4) 0.3442(3) -0.0071(2) 0.0695(13) Uani 1 1 d . . . . . H17A H 0.179531 0.308179 -0.002326 0.083 Uiso 1 1 calc R U . . . H17B H 0.268905 0.307300 -0.031018 0.083 Uiso 1 1 calc R U . . . H17C H 0.254780 0.401055 -0.023582 0.083 Uiso 1 1 calc R U . . . C18A C 0.3614(2) 0.71346(18) -0.00501(11) 0.0309(5) Uani 1 1 d . . . . . C19A C 0.4769(2) 0.7880(2) -0.05513(12) 0.0363(6) Uani 1 1 d . . . . . C20A C 0.5492(3) 0.8018(3) -0.08766(15) 0.0486(8) Uani 1 1 d . . . . . H20A H 0.569048 0.753886 -0.095785 0.058 Uiso 1 1 calc R U . . . C21A C 0.5917(3) 0.8866(3) -0.10790(17) 0.0585(10) Uani 1 1 d . . . . . H21A H 0.641886 0.897221 -0.129902 0.070 Uiso 1 1 calc R U . . . C22A C 0.5626(3) 0.9573(3) -0.09685(16) 0.0549(10) Uani 1 1 d . . . . . H22A H 0.593347 1.015088 -0.111312 0.066 Uiso 1 1 calc R U . . . C23A C 0.4903(3) 0.9443(2) -0.06541(14) 0.0453(8) Uani 1 1 d . . . . . H23A H 0.470226 0.992218 -0.057967 0.054 Uiso 1 1 calc R U . . . C24A C 0.4469(2) 0.8584(2) -0.04456(12) 0.0355(6) Uani 1 1 d . . . . . C25A C -0.03033(18) -0.03724(17) 0.18256(9) 0.0227(4) Uani 1 1 d . . . . . C26A C -0.0827(2) -0.16519(17) 0.22839(10) 0.0266(5) Uani 1 1 d . . . . . H26A H -0.094226 -0.203179 0.257849 0.032 Uiso 1 1 calc R U . . . C27A C -0.1127(2) -0.19415(17) 0.17454(10) 0.0271(5) Uani 1 1 d . . . . . H27A H -0.149300 -0.256308 0.158674 0.032 Uiso 1 1 calc R U . . . C28A C 0.0098(2) -0.01200(17) 0.28361(10) 0.0258(5) Uani 1 1 d . . . . . C29A C 0.1085(2) 0.0082(2) 0.30677(11) 0.0313(5) Uani 1 1 d . . . . . C30A C 0.1472(2) 0.0629(2) 0.35685(12) 0.0403(7) Uani 1 1 d . . . . . H30A H 0.214284 0.078268 0.373838 0.048 Uiso 1 1 calc R U . . . C31A C 0.0886(3) 0.0950(2) 0.38185(12) 0.0413(7) Uani 1 1 d . . . . . H31A H 0.115492 0.131131 0.416210 0.050 Uiso 1 1 calc R U . . . C32A C -0.0084(3) 0.0751(2) 0.35761(11) 0.0365(6) Uani 1 1 d . . . . . H32A H -0.047171 0.098582 0.375055 0.044 Uiso 1 1 calc R U . . . C33A C -0.0501(2) 0.02050(19) 0.30745(10) 0.0295(5) Uani 1 1 d . . . . . C34A C 0.1746(2) -0.0248(2) 0.27910(12) 0.0380(6) Uani 1 1 d . . . . . H34A H 0.130441 -0.071381 0.247872 0.046 Uiso 1 1 calc R U . . . C35A C 0.2239(3) -0.0727(3) 0.31726(15) 0.0485(8) Uani 1 1 d . . . . . H35A H 0.173374 -0.118216 0.335504 0.073 Uiso 1 1 calc R U . . . H35B H 0.276386 -0.026520 0.344815 0.073 Uiso 1 1 calc R U . . . H35C H 0.253673 -0.104155 0.296083 0.073 Uiso 1 1 calc R U . . . C36A C 0.2518(3) 0.0549(3) 0.2553(2) 0.0668(12) Uani 1 1 d . . . . . H36A H 0.288635 0.031293 0.234221 0.100 Uiso 1 1 calc R U . . . H36B H 0.298725 0.100258 0.285165 0.100 Uiso 1 1 calc R U . . . H36C H 0.217672 0.084699 0.231334 0.100 Uiso 1 1 calc R U . . . C37A C -0.1574(2) -0.0019(2) 0.28127(12) 0.0351(6) Uani 1 1 d . . . . . H37A H -0.170504 -0.036211 0.244547 0.042 Uiso 1 1 calc R U . . . C38A C -0.2313(3) -0.0656(3) 0.31531(16) 0.0494(8) Uani 1 1 d . . . . . H38A H -0.299872 -0.087215 0.295015 0.074 Uiso 1 1 calc R U . . . H38B H -0.225404 -0.031338 0.350037 0.074 Uiso 1 1 calc R U . . . H38C H -0.216134 -0.118938 0.322671 0.074 Uiso 1 1 calc R U . . . C39A C -0.1734(3) 0.0854(3) 0.2724(2) 0.0675(12) Uani 1 1 d . . . . . H39A H -0.126676 0.123717 0.249503 0.101 Uiso 1 1 calc R U . . . H39B H -0.161370 0.120268 0.307846 0.101 Uiso 1 1 calc R U . . . H39C H -0.242469 0.068360 0.254138 0.101 Uiso 1 1 calc R U . . . C40A C -0.0922(2) -0.11340(17) 0.08803(10) 0.0252(5) Uani 1 1 d . . . . . C41A C -0.0267(2) -0.13377(18) 0.06027(10) 0.0293(5) Uani 1 1 d . . . . . C42A C -0.0376(3) -0.1290(2) 0.00366(11) 0.0390(7) Uani 1 1 d . . . . . H42A H 0.006066 -0.141554 -0.016332 0.047 Uiso 1 1 calc R U . . . C43A C -0.1115(3) -0.1061(2) -0.02363(11) 0.0417(7) Uani 1 1 d . . . . . H43A H -0.117125 -0.101644 -0.061990 0.050 Uiso 1 1 calc R U . . . C44A C -0.1773(3) -0.0897(2) 0.00480(11) 0.0372(6) Uani 1 1 d . . . . . H44A H -0.229000 -0.076226 -0.014675 0.045 Uiso 1 1 calc R U . . . C45A C -0.1692(2) -0.09267(19) 0.06162(11) 0.0300(5) Uani 1 1 d . . . . . C46A C 0.0537(3) -0.1590(2) 0.09011(12) 0.0376(7) Uani 1 1 d . . . . . H46A H 0.030575 -0.185185 0.124387 0.045 Uiso 1 1 calc R U . . . C47A C 0.1522(3) -0.0733(3) 0.1076(2) 0.0662(12) Uani 1 1 d . . . . . H47A H 0.180632 -0.048744 0.075070 0.099 Uiso 1 1 calc R U . . . H47B H 0.199432 -0.089990 0.131628 0.099 Uiso 1 1 calc R U . . . H47C H 0.139688 -0.026015 0.127218 0.099 Uiso 1 1 calc R U . . . C48A C 0.0686(4) -0.2335(3) 0.05780(19) 0.0724(14) Uani 1 1 d . . . . . H48A H 0.003589 -0.286119 0.045555 0.109 Uiso 1 1 calc R U . . . H48B H 0.113124 -0.254199 0.081162 0.109 Uiso 1 1 calc R U . . . H48C H 0.098675 -0.208051 0.025888 0.109 Uiso 1 1 calc R U . . . C49A C -0.2437(2) -0.0758(2) 0.09070(13) 0.0392(7) Uani 1 1 d . . . . . H49A H -0.228331 -0.082838 0.130508 0.047 Uiso 1 1 calc R U . . . C50A C -0.3496(3) -0.1458(3) 0.0680(2) 0.0632(11) Uani 1 1 d . . . . . H50A H -0.366498 -0.137840 0.029311 0.095 Uiso 1 1 calc R U . . . H50B H -0.396536 -0.136062 0.088586 0.095 Uiso 1 1 calc R U . . . H50C H -0.354300 -0.208587 0.071332 0.095 Uiso 1 1 calc R U . . . C51A C -0.2374(3) 0.0212(3) 0.0846(2) 0.0766(15) Uani 1 1 d . . . . . H51A H -0.259884 0.026549 0.046246 0.115 Uiso 1 1 calc R U . . . H51B H -0.167841 0.066799 0.096295 0.115 Uiso 1 1 calc R U . . . H51C H -0.280354 0.032802 0.107484 0.115 Uiso 1 1 calc R U . . . Au1B Au 0.92175(2) 0.54633(2) 0.33830(2) 0.02332(2) Uani 1 1 d . . . . . S1B S 0.66323(5) 1.06372(4) 0.53311(3) 0.02820(12) Uani 1 1 d . . . . . N3B N 0.96879(17) 0.41942(15) 0.26249(8) 0.0261(4) Uani 1 1 d . . . . . N2B N 1.02806(15) 0.41835(14) 0.34632(8) 0.0214(4) Uani 1 1 d . . . . . N1B N 0.57294(18) 0.89723(15) 0.56067(10) 0.0301(5) Uani 1 1 d . . . . . C1B C 0.77629(19) 0.69089(18) 0.41646(10) 0.0256(5) Uani 1 1 d . . . . . C2B C 0.7944(2) 0.62270(18) 0.39030(11) 0.0270(5) Uani 1 1 d . . . . . H2B H 0.746695 0.559974 0.387585 0.032 Uiso 1 1 calc R U . . . C3B C 0.8826(2) 0.64474(18) 0.36762(10) 0.0256(5) Uani 1 1 d . . . . . C4B C 0.9487(2) 0.73959(19) 0.37165(10) 0.0281(5) Uani 1 1 d . . . . . H4B H 1.007698 0.756770 0.355896 0.034 Uiso 1 1 calc R U . . . C5B C 0.9320(2) 0.80943(19) 0.39759(11) 0.0289(5) Uani 1 1 d . . . . . H5B H 0.978569 0.872503 0.399631 0.035 Uiso 1 1 calc R U . . . C6B C 0.8452(2) 0.78405(17) 0.42039(10) 0.0248(5) Uani 1 1 d . . . . . C7B C 0.8082(2) 0.83967(17) 0.45090(10) 0.0242(4) Uani 1 1 d . . . . . C8B C 0.8489(2) 0.93477(18) 0.46612(10) 0.0269(5) Uani 1 1 d . . . . . H8B H 0.911334 0.974898 0.456853 0.032 Uiso 1 1 calc R U . . . C9B C 0.7959(2) 0.97034(19) 0.49542(12) 0.0313(6) Uani 1 1 d . . . . . H9B H 0.823499 1.034587 0.507182 0.038 Uiso 1 1 calc R U . . . C10B C 0.7027(2) 0.91092(17) 0.50712(10) 0.0253(5) Uani 1 1 d . . . . . C11B C 0.6625(2) 0.81564(18) 0.49246(11) 0.0277(5) Uani 1 1 d . . . . . H11B H 0.599955 0.775564 0.501635 0.033 Uiso 1 1 calc R U . . . C12B C 0.7153(2) 0.78042(17) 0.46435(10) 0.0258(5) Uani 1 1 d . . . . . C13B C 0.6865(2) 0.67992(18) 0.44383(12) 0.0311(5) Uani 1 1 d . . . . . C14B C 0.5871(3) 0.6362(3) 0.40367(17) 0.0527(10) Uani 1 1 d . . . . . H14C H 0.574530 0.571864 0.391777 0.063 Uiso 1 1 calc R U . . . H14D H 0.532392 0.632886 0.423246 0.063 Uiso 1 1 calc R U . . . C15B C 0.5825(3) 0.6849(3) 0.3552(2) 0.0683(12) Uani 1 1 d . . . . . H15D H 0.640539 0.694841 0.337669 0.102 Uiso 1 1 calc R U . . . H15E H 0.583110 0.744908 0.365903 0.102 Uiso 1 1 calc R U . . . H15F H 0.520637 0.647858 0.329534 0.102 Uiso 1 1 calc R U . . . C16B C 0.6760(3) 0.6180(2) 0.49167(16) 0.0473(9) Uani 1 1 d . . . . . H16C H 0.612552 0.607442 0.504567 0.057 Uiso 1 1 calc R U . . . H16D H 0.670556 0.557110 0.477483 0.057 Uiso 1 1 calc R U . . . C17B C 0.7595(3) 0.6553(3) 0.53965(15) 0.0513(9) Uani 1 1 d . . . . . H17D H 0.823882 0.673899 0.526960 0.077 Uiso 1 1 calc R U . . . H17E H 0.751792 0.607378 0.564862 0.077 Uiso 1 1 calc R U . . . H17F H 0.757656 0.709242 0.558610 0.077 Uiso 1 1 calc R U . . . C18B C 0.6440(2) 0.94762(17) 0.53536(10) 0.0254(5) Uani 1 1 d . . . . . C19B C 0.5270(2) 0.94900(19) 0.58070(11) 0.0290(5) Uani 1 1 d . . . . . C20B C 0.4471(2) 0.9147(2) 0.60944(13) 0.0367(6) Uani 1 1 d . . . . . H20B H 0.421606 0.852276 0.618270 0.044 Uiso 1 1 calc R U . . . C21B C 0.4057(3) 0.9733(2) 0.62487(14) 0.0426(7) Uani 1 1 d . . . . . H21B H 0.350587 0.950600 0.643913 0.051 Uiso 1 1 calc R U . . . C22B C 0.4443(3) 1.0655(2) 0.61268(14) 0.0424(7) Uani 1 1 d . . . . . H22B H 0.414655 1.104432 0.623448 0.051 Uiso 1 1 calc R U . . . C23B C 0.5244(2) 1.1010(2) 0.58540(13) 0.0366(6) Uani 1 1 d . . . . . H23B H 0.550593 1.163935 0.577623 0.044 Uiso 1 1 calc R U . . . C24B C 0.5663(2) 1.04235(18) 0.56941(11) 0.0269(5) Uani 1 1 d . . . . . C25B C 0.97279(18) 0.45333(16) 0.31394(9) 0.0220(4) Uani 1 1 d . . . . . C26B C 1.0587(2) 0.36400(18) 0.31548(10) 0.0265(5) Uani 1 1 d . . . . . H26B H 1.098159 0.332491 0.328995 0.032 Uiso 1 1 calc R U . . . C27B C 1.0214(2) 0.36471(19) 0.26265(10) 0.0297(5) Uani 1 1 d . . . . . H27B H 1.029506 0.333891 0.231650 0.036 Uiso 1 1 calc R U . . . C28B C 1.05960(18) 0.44221(16) 0.40459(9) 0.0215(4) Uani 1 1 d . . . . . C29B C 1.00848(19) 0.37827(17) 0.43977(10) 0.0240(4) Uani 1 1 d . . . . . C30B C 1.0402(2) 0.40375(19) 0.49594(10) 0.0289(5) Uani 1 1 d . . . . . H30B H 1.007318 0.362703 0.521125 0.035 Uiso 1 1 calc R U . . . C31B C 1.1195(2) 0.4886(2) 0.51535(11) 0.0309(5) Uani 1 1 d . . . . . H31B H 1.139351 0.505659 0.553673 0.037 Uiso 1 1 calc R U . . . C32B C 1.1697(2) 0.54825(19) 0.47946(11) 0.0296(5) Uani 1 1 d . . . . . H32B H 1.224937 0.605193 0.493527 0.035 Uiso 1 1 calc R U . . . C33B C 1.14097(19) 0.52660(17) 0.42291(10) 0.0248(4) Uani 1 1 d . . . . . C34B C 0.9231(2) 0.28533(17) 0.41713(11) 0.0301(5) Uani 1 1 d . . . . . H34B H 0.940679 0.264287 0.383424 0.036 Uiso 1 1 calc R U . . . C35B C 0.9095(3) 0.2102(2) 0.45678(14) 0.0471(8) Uani 1 1 d . . . . . H35D H 0.860314 0.150108 0.438298 0.071 Uiso 1 1 calc R U . . . H35E H 0.885612 0.225383 0.488840 0.071 Uiso 1 1 calc R U . . . H35F H 0.973840 0.207003 0.468500 0.071 Uiso 1 1 calc R U . . . C36B C 0.8241(2) 0.2935(2) 0.39987(15) 0.0431(7) Uani 1 1 d . . . . . H36D H 0.834152 0.342833 0.375453 0.065 Uiso 1 1 calc R U . . . H36E H 0.801130 0.308225 0.432439 0.065 Uiso 1 1 calc R U . . . H36F H 0.773537 0.234588 0.380687 0.065 Uiso 1 1 calc R U . . . C37B C 1.2000(2) 0.59257(19) 0.38466(12) 0.0322(5) Uani 1 1 d . . . . . H37B H 1.165996 0.566844 0.346223 0.039 Uiso 1 1 calc R U . . . C38B C 1.2010(3) 0.6882(2) 0.39384(17) 0.0485(8) Uani 1 1 d . . . . . H38D H 1.236181 0.728174 0.367251 0.073 Uiso 1 1 calc R U . . . H38E H 1.235488 0.715644 0.431029 0.073 Uiso 1 1 calc R U . . . H38F H 1.131878 0.682229 0.389122 0.073 Uiso 1 1 calc R U . . . C39B C 1.3068(3) 0.6003(3) 0.39084(18) 0.0531(9) Uani 1 1 d . . . . . H39D H 1.304917 0.539427 0.381148 0.080 Uiso 1 1 calc R U . . . H39E H 1.340471 0.621741 0.428846 0.080 Uiso 1 1 calc R U . . . H39F H 1.343527 0.644555 0.366494 0.080 Uiso 1 1 calc R U . . . C40B C 0.9221(2) 0.4410(2) 0.21281(10) 0.0326(6) Uani 1 1 d . . . . . C41B C 0.9736(3) 0.5253(2) 0.19270(11) 0.0375(7) Uani 1 1 d . . . . . C42B C 0.9297(3) 0.5405(3) 0.14188(12) 0.0482(9) Uani 1 1 d . . . . . H42B H 0.962472 0.596986 0.126450 0.058 Uiso 1 1 calc R U . . . C43B C 0.8399(3) 0.4746(3) 0.11430(13) 0.0542(10) Uani 1 1 d . . . . . H43B H 0.812647 0.485234 0.079432 0.065 Uiso 1 1 calc R U . . . C44B C 0.7888(3) 0.3933(3) 0.13642(14) 0.0520(10) Uani 1 1 d . . . . . H44B H 0.726106 0.349370 0.117007 0.062 Uiso 1 1 calc R U . . . C45B C 0.8282(3) 0.3745(2) 0.18718(12) 0.0416(7) Uani 1 1 d . . . . . C46B C 1.0730(3) 0.5973(2) 0.22288(12) 0.0424(7) Uani 1 1 d . . . . . H46B H 1.079525 0.580747 0.261442 0.051 Uiso 1 1 calc R U . . . C47B C 1.1584(4) 0.5929(4) 0.2003(3) 0.099(2) Uani 1 1 d . . . . . H47D H 1.152895 0.529352 0.199654 0.148 Uiso 1 1 calc R U . . . H47E H 1.221634 0.634680 0.223444 0.148 Uiso 1 1 calc R U . . . H47F H 1.157057 0.611782 0.163036 0.148 Uiso 1 1 calc R U . . . C48B C 1.0754(5) 0.6931(3) 0.2257(2) 0.095(2) Uani 1 1 d . . . . . H48D H 1.069870 0.712572 0.188633 0.143 Uiso 1 1 calc R U . . . H48E H 1.138650 0.736778 0.247914 0.143 Uiso 1 1 calc R U . . . H48F H 1.019083 0.692185 0.242318 0.143 Uiso 1 1 calc R U . . . C49B C 0.7700(3) 0.2886(3) 0.21406(14) 0.0486(8) Uani 1 1 d . . . . . H49B H 0.819695 0.274177 0.239251 0.058 Uiso 1 1 calc R U . . . C50B C 0.7083(3) 0.2040(3) 0.17379(18) 0.0616(11) Uani 1 1 d . . . . . H50D H 0.656777 0.215117 0.149632 0.092 Uiso 1 1 calc R U . . . H50E H 0.676122 0.150317 0.193863 0.092 Uiso 1 1 calc R U . . . H50F H 0.752119 0.191780 0.151836 0.092 Uiso 1 1 calc R U . . . C51B C 0.7029(4) 0.3087(4) 0.2488(2) 0.0781(14) Uani 1 1 d . . . . . H51D H 0.647892 0.314834 0.224757 0.117 Uiso 1 1 calc R U . . . H51E H 0.742480 0.366413 0.272476 0.117 Uiso 1 1 calc R U . . . H51F H 0.675289 0.257570 0.271454 0.117 Uiso 1 1 calc R U . . . C1 C 0.6518(4) 0.6807(4) 0.2177(3) 0.0840(15) Uani 1 1 d . . . . . H1 H 0.643950 0.721866 0.243068 0.101 Uiso 1 1 calc R U . . . C2 C 0.7037(5) 0.6255(5) 0.2363(2) 0.0928(18) Uani 1 1 d . . . . . H2 H 0.734222 0.632712 0.273568 0.111 Uiso 1 1 calc R U . . . C3 C 0.7087(5) 0.5622(4) 0.1996(3) 0.0920(18) Uani 1 1 d . . . . . H3 H 0.738716 0.521771 0.211074 0.110 Uiso 1 1 calc R U . . . C4 C 0.6688(4) 0.5594(4) 0.1455(3) 0.0779(14) Uani 1 1 d . . . . . H4 H 0.673778 0.517220 0.119586 0.093 Uiso 1 1 calc R U . . . C5 C 0.6228(4) 0.6134(4) 0.1274(3) 0.0781(14) Uani 1 1 d . . . . . H5 H 0.596880 0.609177 0.089553 0.094 Uiso 1 1 calc R U . . . C6 C 0.6139(4) 0.6740(4) 0.1637(2) 0.0752(14) Uani 1 1 d . . . . . H6 H 0.581071 0.711757 0.151270 0.090 Uiso 1 1 calc R U . . . C7 C 0.5314(6) 0.8817(6) 0.1857(3) 0.0818(19) Uani 0.702(5) 1 d . U P A 1 H7 H 0.597020 0.891452 0.180657 0.098 Uiso 0.702(5) 1 calc R U P A 1 C8 C 0.5196(5) 0.9334(5) 0.2249(3) 0.0708(16) Uani 0.702(5) 1 d . U P A 1 H8 H 0.578060 0.979064 0.247052 0.085 Uiso 0.702(5) 1 calc R U P A 1 C9 C 0.4310(5) 0.9247(6) 0.2348(3) 0.0711(16) Uani 0.702(5) 1 d . U P A 1 H9 H 0.425008 0.964288 0.261982 0.085 Uiso 0.702(5) 1 calc R U P A 1 C10 C 0.3431(5) 0.8510(5) 0.2016(3) 0.0676(16) Uani 0.702(5) 1 d . U P A 1 H10 H 0.277935 0.839052 0.208628 0.081 Uiso 0.702(5) 1 calc R U P A 1 C11 C 0.3542(6) 0.7979(5) 0.1595(3) 0.0692(17) Uani 0.702(5) 1 d . U P A 1 H11 H 0.297595 0.751714 0.136474 0.083 Uiso 0.702(5) 1 calc R U P A 1 C12 C 0.4498(5) 0.8149(6) 0.1528(3) 0.0738(17) Uani 0.702(5) 1 d . U P A 1 H12 H 0.459621 0.779547 0.124683 0.089 Uiso 0.702(5) 1 calc R U P A 1 C18 C 0.4481(10) 0.7422(8) 0.2219(5) 0.086(4) Uani 0.298(5) 1 d G U P A 2 H18 H 0.466751 0.692568 0.228533 0.103 Uiso 0.298(5) 1 calc R U P A 2 C19 C 0.4583(9) 0.8046(9) 0.2651(4) 0.082(4) Uani 0.298(5) 1 d G U P A 2 H19 H 0.483854 0.797601 0.301294 0.098 Uiso 0.298(5) 1 calc R U P A 2 C20 C 0.4310(10) 0.8773(8) 0.2554(5) 0.079(3) Uani 0.298(5) 1 d G U P A 2 H20 H 0.437983 0.919911 0.284939 0.094 Uiso 0.298(5) 1 calc R U P A 2 C21 C 0.3936(10) 0.8875(8) 0.2025(5) 0.082(3) Uani 0.298(5) 1 d G U P A 2 H21 H 0.375009 0.937190 0.195823 0.098 Uiso 0.298(5) 1 calc R U P A 2 C22 C 0.3835(10) 0.8251(9) 0.1592(4) 0.080(3) Uani 0.298(5) 1 d G U P A 2 H22 H 0.357905 0.832159 0.123062 0.096 Uiso 0.298(5) 1 calc R U P A 2 C23 C 0.4107(10) 0.7525(8) 0.1690(4) 0.076(3) Uani 0.298(5) 1 d G U P A 2 H23 H 0.403775 0.709847 0.139415 0.091 Uiso 0.298(5) 1 calc R U P A 2 C13 C 0.5838(5) 0.3466(4) 0.4127(3) 0.086(2) Uani 0.780(6) 1 d . U P B 1 H13A H 0.580664 0.396518 0.435116 0.103 Uiso 0.780(6) 1 calc R U P B 1 H13B H 0.654125 0.359601 0.411988 0.103 Uiso 0.780(6) 1 calc R U P B 1 H13C H 0.551478 0.287685 0.428248 0.103 Uiso 0.780(6) 1 calc R U P B 1 C14 C 0.5308(5) 0.3404(6) 0.3556(4) 0.0861(18) Uani 0.780(6) 1 d . U P B 1 H14E H 0.568020 0.397977 0.339138 0.103 Uiso 0.780(6) 1 calc R U P B 1 H14F H 0.532527 0.288282 0.333731 0.103 Uiso 0.780(6) 1 calc R U P B 1 C15 C 0.4282(5) 0.3270(6) 0.3516(3) 0.0802(16) Uani 0.780(6) 1 d . U P B 1 H15G H 0.426303 0.377870 0.374567 0.096 Uiso 0.780(6) 1 calc R U P B 1 H15H H 0.390481 0.268231 0.366872 0.096 Uiso 0.780(6) 1 calc R U P B 1 C16 C 0.3736(5) 0.3239(6) 0.2920(3) 0.0839(18) Uani 0.780(6) 1 d . U P B 1 H16E H 0.410977 0.382317 0.276276 0.101 Uiso 0.780(6) 1 calc R U P B 1 H16F H 0.373518 0.272198 0.268922 0.101 Uiso 0.780(6) 1 calc R U P B 1 C17 C 0.2669(5) 0.3113(6) 0.2910(3) 0.089(2) Uani 0.780(6) 1 d . U P B 1 H17G H 0.231989 0.299561 0.253047 0.134 Uiso 0.780(6) 1 calc R U P B 1 H17H H 0.267094 0.367503 0.308185 0.134 Uiso 0.780(6) 1 calc R U P B 1 H17I H 0.232479 0.258527 0.311268 0.134 Uiso 0.780(6) 1 calc R U P B 1 C24 C 0.4768(15) 0.3115(14) 0.3803(7) 0.089(3) Uani 0.220(6) 1 d G U P B 2 H24 H 0.469472 0.278690 0.412027 0.107 Uiso 0.220(6) 1 calc R U P B 2 C25 C 0.5705(12) 0.3539(14) 0.3649(8) 0.089(4) Uani 0.220(6) 1 d G U P B 2 H25 H 0.627134 0.350147 0.386044 0.107 Uiso 0.220(6) 1 calc R U P B 2 C26 C 0.5812(11) 0.4018(13) 0.3184(8) 0.090(4) Uani 0.220(6) 1 d G U P B 2 H26 H 0.645216 0.430842 0.307880 0.109 Uiso 0.220(6) 1 calc R U P B 2 C27 C 0.4983(14) 0.4073(13) 0.2874(7) 0.095(4) Uani 0.220(6) 1 d G U P B 2 H27 H 0.505637 0.440082 0.255698 0.114 Uiso 0.220(6) 1 calc R U P B 2 C28 C 0.4046(11) 0.3649(15) 0.3029(9) 0.092(4) Uani 0.220(6) 1 d G U P B 2 H28 H 0.347975 0.368626 0.281680 0.110 Uiso 0.220(6) 1 calc R U P B 2 C29 C 0.3939(11) 0.3169(15) 0.3493(9) 0.090(3) Uani 0.220(6) 1 d G U P B 2 H29 H 0.329890 0.287930 0.359844 0.108 Uiso 0.220(6) 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1A 0.03254(5) 0.02103(4) 0.01848(4) 0.00260(3) 0.00363(3) 0.00924(4) S1A 0.0547(5) 0.0229(3) 0.0378(4) 0.0061(3) 0.0101(3) 0.0138(3) N1A 0.0346(12) 0.0319(12) 0.0356(13) 0.0078(10) -0.0013(10) 0.0087(10) N2A 0.0252(10) 0.0248(10) 0.0166(8) 0.0032(7) 0.0017(7) 0.0099(8) N3A 0.0266(10) 0.0222(9) 0.0175(8) 0.0023(7) 0.0007(7) 0.0101(8) C1A 0.0297(13) 0.0238(12) 0.0379(14) 0.0060(10) -0.0003(11) 0.0088(10) C2A 0.0364(14) 0.0256(12) 0.0364(14) 0.0079(10) 0.0008(12) 0.0137(11) C3A 0.0376(14) 0.0216(11) 0.0224(11) -0.0004(8) 0.0047(10) 0.0080(10) C4A 0.0355(14) 0.0257(12) 0.0268(12) 0.0017(9) 0.0103(11) 0.0098(10) C5A 0.0368(14) 0.0266(12) 0.0297(12) 0.0033(9) 0.0080(11) 0.0167(11) C6A 0.0340(13) 0.0199(11) 0.0275(12) 0.0021(9) 0.0050(10) 0.0105(10) C7A 0.0354(13) 0.0220(11) 0.0298(12) 0.0034(9) 0.0041(11) 0.0129(10) C8A 0.0393(14) 0.0252(12) 0.0300(13) 0.0044(9) 0.0063(11) 0.0169(11) C9A 0.0475(16) 0.0242(12) 0.0293(12) 0.0048(9) 0.0065(12) 0.0197(11) C10A 0.0388(14) 0.0194(11) 0.0292(12) 0.0023(9) 0.0014(11) 0.0099(10) C11A 0.0312(13) 0.0235(12) 0.0444(16) 0.0081(11) 0.0014(12) 0.0081(10) C12A 0.0332(14) 0.0211(12) 0.0425(15) 0.0077(10) 0.0017(12) 0.0097(10) C13A 0.0286(13) 0.0309(14) 0.062(2) 0.0202(13) 0.0060(14) 0.0113(11) C14A 0.0338(17) 0.049(2) 0.096(3) 0.037(2) -0.0089(19) 0.0072(15) C15A 0.067(3) 0.065(3) 0.065(3) 0.015(2) -0.023(2) 0.002(2) C16A 0.051(2) 0.0402(18) 0.098(3) 0.0329(19) 0.036(2) 0.0292(16) C17A 0.095(3) 0.0360(19) 0.089(3) 0.014(2) 0.046(3) 0.028(2) C18A 0.0386(14) 0.0242(12) 0.0253(12) 0.0026(9) -0.0024(11) 0.0112(10) C19A 0.0332(14) 0.0328(14) 0.0339(14) 0.0053(11) -0.0070(12) 0.0091(11) C20A 0.0376(17) 0.054(2) 0.052(2) 0.0144(16) 0.0023(15) 0.0185(15) C21A 0.0390(18) 0.072(3) 0.055(2) 0.0216(19) 0.0142(17) 0.0109(18) C22A 0.050(2) 0.0396(18) 0.056(2) 0.0189(16) 0.0071(17) 0.0003(15) C23A 0.053(2) 0.0309(15) 0.0404(17) 0.0065(12) 0.0000(15) 0.0081(14) C24A 0.0364(15) 0.0292(13) 0.0298(13) 0.0045(10) -0.0011(11) 0.0048(11) C25A 0.0237(11) 0.0247(11) 0.0181(10) 0.0017(8) 0.0024(8) 0.0091(9) C26A 0.0301(12) 0.0241(11) 0.0244(11) 0.0069(9) 0.0052(10) 0.0099(9) C27A 0.0306(12) 0.0222(11) 0.0261(11) 0.0045(9) 0.0035(10) 0.0091(9) C28A 0.0323(12) 0.0258(11) 0.0165(10) 0.0033(8) 0.0031(9) 0.0098(10) C29A 0.0333(13) 0.0374(14) 0.0207(11) 0.0021(10) -0.0001(10) 0.0141(11) C30A 0.0383(16) 0.0489(18) 0.0234(12) -0.0054(12) -0.0048(11) 0.0120(13) C31A 0.057(2) 0.0387(16) 0.0224(12) -0.0056(11) 0.0001(13) 0.0170(14) C32A 0.0505(18) 0.0357(15) 0.0250(12) -0.0003(10) 0.0075(12) 0.0197(13) C33A 0.0387(14) 0.0309(13) 0.0213(11) 0.0045(9) 0.0059(10) 0.0169(11) C34A 0.0302(14) 0.0541(19) 0.0274(13) -0.0032(12) -0.0021(11) 0.0180(13) C35A 0.049(2) 0.054(2) 0.0456(19) 0.0034(15) 0.0037(16) 0.0268(17) C36A 0.061(3) 0.080(3) 0.070(3) 0.027(2) 0.034(2) 0.032(2) C37A 0.0396(15) 0.0448(16) 0.0293(13) 0.0049(11) 0.0066(12) 0.0258(13) C38A 0.0359(17) 0.063(2) 0.051(2) 0.0143(17) 0.0092(15) 0.0216(16) C39A 0.064(3) 0.063(3) 0.089(3) 0.026(2) 0.006(2) 0.041(2) C40A 0.0351(13) 0.0223(11) 0.0174(10) -0.0001(8) 0.0007(9) 0.0126(10) C41A 0.0432(15) 0.0276(12) 0.0213(11) 0.0052(9) 0.0070(10) 0.0184(11) C42A 0.061(2) 0.0408(16) 0.0238(12) 0.0048(11) 0.0114(13) 0.0280(15) C43A 0.066(2) 0.0399(16) 0.0184(11) 0.0029(11) 0.0021(13) 0.0238(15) C44A 0.0495(17) 0.0357(15) 0.0234(12) 0.0005(10) -0.0094(12) 0.0201(13) C45A 0.0384(14) 0.0289(12) 0.0225(11) -0.0021(9) -0.0045(10) 0.0174(11) C46A 0.0503(18) 0.0446(16) 0.0341(14) 0.0169(12) 0.0177(13) 0.0317(15) C47A 0.052(2) 0.065(3) 0.084(3) 0.025(2) 0.000(2) 0.029(2) C48A 0.111(4) 0.081(3) 0.063(3) 0.009(2) 0.018(3) 0.077(3) C49A 0.0399(16) 0.0511(18) 0.0306(14) -0.0040(12) -0.0071(12) 0.0279(14) C50A 0.047(2) 0.052(2) 0.084(3) -0.002(2) 0.007(2) 0.0167(18) C51A 0.057(3) 0.049(2) 0.127(4) -0.021(3) 0.006(3) 0.031(2) Au1B 0.03046(5) 0.02887(5) 0.01756(4) -0.00056(3) 0.00277(3) 0.01993(4) S1B 0.0331(3) 0.0232(3) 0.0344(3) 0.0022(2) 0.0102(3) 0.0164(2) N3B 0.0336(11) 0.0314(11) 0.0185(9) -0.0035(8) 0.0008(8) 0.0205(9) N2B 0.0261(10) 0.0236(9) 0.0185(8) 0.0004(7) 0.0042(7) 0.0143(8) N1B 0.0367(12) 0.0264(11) 0.0355(12) 0.0032(9) 0.0136(10) 0.0190(9) C1B 0.0275(12) 0.0272(12) 0.0267(11) -0.0006(9) 0.0055(9) 0.0161(10) C2B 0.0293(12) 0.0271(12) 0.0298(12) -0.0017(9) 0.0041(10) 0.0178(10) C3B 0.0330(12) 0.0321(12) 0.0203(10) 0.0011(9) 0.0027(9) 0.0227(10) C4B 0.0348(13) 0.0326(13) 0.0265(12) 0.0077(10) 0.0136(10) 0.0209(11) C5B 0.0354(13) 0.0270(12) 0.0311(12) 0.0066(10) 0.0125(11) 0.0173(10) C6B 0.0306(12) 0.0263(11) 0.0242(11) 0.0023(9) 0.0066(9) 0.0180(10) C7B 0.0309(12) 0.0248(11) 0.0230(10) 0.0033(8) 0.0066(9) 0.0171(10) C8B 0.0337(13) 0.0261(12) 0.0271(11) 0.0063(9) 0.0125(10) 0.0162(10) C9B 0.0408(15) 0.0299(13) 0.0417(15) 0.0197(11) 0.0256(12) 0.0263(12) C10B 0.0318(12) 0.0263(11) 0.0252(11) 0.0032(9) 0.0084(10) 0.0184(10) C11B 0.0310(12) 0.0263(12) 0.0323(13) 0.0027(9) 0.0103(10) 0.0170(10) C12B 0.0293(12) 0.0246(11) 0.0283(12) -0.0006(9) 0.0051(10) 0.0162(10) C13B 0.0272(12) 0.0253(12) 0.0422(15) -0.0064(10) 0.0080(11) 0.0123(10) C14B 0.0330(16) 0.055(2) 0.069(2) -0.0200(18) 0.0040(16) 0.0209(15) C15B 0.052(2) 0.068(3) 0.084(3) -0.012(2) -0.003(2) 0.031(2) C16B 0.056(2) 0.0214(13) 0.072(2) 0.0059(13) 0.0376(18) 0.0151(13) C17B 0.072(3) 0.0476(19) 0.054(2) 0.0193(16) 0.0283(19) 0.0379(19) C18B 0.0327(12) 0.0238(11) 0.0252(11) 0.0017(8) 0.0070(10) 0.0168(10) C19B 0.0326(13) 0.0297(12) 0.0307(12) 0.0014(10) 0.0089(10) 0.0180(11) C20B 0.0408(16) 0.0328(14) 0.0426(16) 0.0036(12) 0.0188(13) 0.0178(12) C21B 0.0423(17) 0.0437(17) 0.0491(18) -0.0011(14) 0.0215(15) 0.0213(14) C22B 0.0441(17) 0.0429(17) 0.0524(19) -0.0051(14) 0.0170(15) 0.0280(14) C23B 0.0416(16) 0.0291(13) 0.0476(17) -0.0022(11) 0.0113(13) 0.0224(12) C24B 0.0280(12) 0.0269(12) 0.0303(12) -0.0020(9) 0.0053(10) 0.0162(10) C25B 0.0277(11) 0.0237(11) 0.0178(9) -0.0014(8) 0.0019(8) 0.0147(9) C26B 0.0352(13) 0.0285(12) 0.0242(11) 0.0009(9) 0.0050(10) 0.0218(11) C27B 0.0422(15) 0.0325(13) 0.0228(11) -0.0031(9) 0.0057(10) 0.0242(12) C28B 0.0255(11) 0.0241(11) 0.0180(9) 0.0003(8) 0.0017(8) 0.0144(9) C29B 0.0291(12) 0.0243(11) 0.0218(10) 0.0025(8) 0.0039(9) 0.0146(9) C30B 0.0384(14) 0.0321(13) 0.0229(11) 0.0063(9) 0.0077(10) 0.0205(11) C31B 0.0409(15) 0.0354(14) 0.0201(11) -0.0013(9) -0.0004(10) 0.0218(12) C32B 0.0325(13) 0.0297(13) 0.0247(12) -0.0022(9) -0.0015(10) 0.0137(10) C33B 0.0257(11) 0.0253(11) 0.0242(11) 0.0017(9) 0.0043(9) 0.0117(9) C34B 0.0379(14) 0.0207(11) 0.0306(13) 0.0002(9) 0.0108(11) 0.0099(10) C35B 0.069(2) 0.0274(15) 0.0430(17) 0.0089(12) 0.0175(17) 0.0158(15) C36B 0.0334(15) 0.0328(15) 0.0536(19) -0.0031(13) 0.0049(14) 0.0058(12) C37B 0.0321(13) 0.0289(13) 0.0309(13) 0.0053(10) 0.0052(11) 0.0080(10) C38B 0.0443(18) 0.0329(16) 0.072(2) 0.0175(15) 0.0177(17) 0.0173(14) C39B 0.0410(18) 0.053(2) 0.076(3) 0.0234(19) 0.0268(18) 0.0237(16) C40B 0.0488(16) 0.0428(15) 0.0168(10) -0.0055(10) -0.0030(11) 0.0330(14) C41B 0.060(2) 0.0416(16) 0.0245(12) 0.0018(11) 0.0053(13) 0.0354(15) C42B 0.082(3) 0.058(2) 0.0236(13) 0.0069(13) 0.0059(15) 0.049(2) C43B 0.083(3) 0.078(3) 0.0242(14) -0.0015(15) -0.0049(16) 0.061(2) C44B 0.066(2) 0.066(2) 0.0318(15) -0.0120(15) -0.0160(16) 0.045(2) C45B 0.0510(18) 0.0500(18) 0.0297(14) -0.0104(12) -0.0114(13) 0.0339(16) C46B 0.069(2) 0.0379(16) 0.0259(13) 0.0066(11) 0.0086(14) 0.0273(16) C47B 0.061(3) 0.084(4) 0.129(5) -0.044(3) 0.031(3) 0.007(3) C48B 0.138(5) 0.045(3) 0.095(4) -0.014(2) -0.022(4) 0.045(3) C49B 0.0440(18) 0.054(2) 0.0401(17) -0.0051(15) -0.0137(15) 0.0203(16) C50B 0.064(3) 0.053(2) 0.061(2) -0.0129(18) -0.012(2) 0.025(2) C51B 0.072(3) 0.079(3) 0.067(3) -0.011(2) 0.021(2) 0.014(3) C1 0.082(4) 0.077(3) 0.090(4) 0.023(3) 0.036(3) 0.024(3) C2 0.096(4) 0.101(4) 0.070(3) 0.037(3) 0.016(3) 0.029(4) C3 0.085(4) 0.093(4) 0.124(5) 0.033(4) 0.041(4) 0.054(3) C4 0.070(3) 0.075(3) 0.100(4) 0.018(3) 0.032(3) 0.035(3) C5 0.050(2) 0.089(4) 0.096(4) 0.023(3) 0.026(3) 0.024(2) C6 0.061(3) 0.078(3) 0.095(4) 0.029(3) 0.027(3) 0.033(3) C7 0.056(3) 0.111(5) 0.073(4) -0.011(3) 0.007(3) 0.032(3) C8 0.051(3) 0.096(4) 0.061(3) -0.007(3) 0.008(3) 0.028(3) C9 0.060(3) 0.101(4) 0.053(3) -0.001(3) 0.005(3) 0.036(3) C10 0.048(3) 0.087(4) 0.060(3) 0.007(3) 0.016(3) 0.019(3) C11 0.061(3) 0.072(4) 0.058(3) 0.010(3) 0.010(3) 0.011(3) C12 0.063(3) 0.091(4) 0.068(3) -0.007(3) 0.008(3) 0.035(3) C18 0.089(7) 0.084(7) 0.075(7) 0.001(6) -0.015(6) 0.037(6) C19 0.081(7) 0.090(7) 0.076(7) 0.002(6) -0.008(6) 0.044(6) C20 0.070(4) 0.098(5) 0.065(5) 0.001(4) 0.004(4) 0.035(4) C21 0.071(4) 0.096(5) 0.066(4) 0.001(4) 0.007(4) 0.026(4) C22 0.072(4) 0.091(5) 0.068(4) 0.001(4) 0.008(4) 0.026(4) C23 0.074(5) 0.081(5) 0.068(5) -0.003(5) 0.006(5) 0.031(5) C13 0.067(4) 0.050(3) 0.126(6) 0.002(3) -0.018(4) 0.023(3) C14 0.061(4) 0.078(4) 0.120(4) 0.002(3) 0.004(3) 0.033(3) C15 0.054(3) 0.082(3) 0.107(4) 0.002(3) 0.015(3) 0.031(3) C16 0.068(3) 0.083(4) 0.101(4) 0.007(3) 0.009(3) 0.033(3) C17 0.064(4) 0.113(6) 0.084(5) 0.027(4) 0.011(3) 0.031(4) C24 0.069(5) 0.080(5) 0.115(6) 0.010(5) 0.008(5) 0.031(5) C25 0.071(6) 0.077(5) 0.117(6) 0.003(5) 0.006(6) 0.032(5) C26 0.077(6) 0.078(6) 0.113(7) 0.000(6) 0.007(6) 0.033(6) C27 0.077(6) 0.087(6) 0.110(7) 0.004(6) 0.008(6) 0.028(6) C28 0.072(5) 0.089(6) 0.107(6) 0.009(5) 0.008(5) 0.030(5) C29 0.069(5) 0.086(5) 0.111(5) 0.005(5) 0.012(5) 0.030(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' loop_ _citation_id _citation_doi _citation_year 1 10.1039/C9DT02312G 2019 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 C25A Au1A C3A 175.87(10) . . ? C24A S1A C18A 88.80(15) . . ? C18A N1A C19A 110.3(3) . . ? C25A N2A C26A 111.6(2) . . ? C25A N2A C28A 123.9(2) . . ? C26A N2A C28A 124.5(2) . . ? C25A N3A C27A 111.1(2) . . ? C25A N3A C40A 123.4(2) . . ? C27A N3A C40A 125.4(2) . . ? C2A C1A C6A 120.9(3) . . ? C2A C1A C13A 127.8(3) . . ? C6A C1A C13A 111.3(2) . . ? C1A C2A C3A 121.4(3) . . ? C1A C2A H2A 119.3 . . ? C3A C2A H2A 119.3 . . ? C4A C3A C2A 115.9(2) . . ? C4A C3A Au1A 123.1(2) . . ? C2A C3A Au1A 120.6(2) . . ? C5A C4A C3A 123.6(3) . . ? C5A C4A H4A 118.2 . . ? C3A C4A H4A 118.2 . . ? C6A C5A C4A 118.5(3) . . ? C6A C5A H5A 120.7 . . ? C4A C5A H5A 120.7 . . ? C5A C6A C1A 119.6(2) . . ? C5A C6A C7A 132.2(2) . . ? C1A C6A C7A 108.2(2) . . ? C8A C7A C12A 120.3(3) . . ? C8A C7A C6A 131.1(3) . . ? C12A C7A C6A 108.6(2) . . ? C9A C8A C7A 118.7(3) . . ? C9A C8A H8A 120.6 . . ? C7A C8A H8A 120.6 . . ? C8A C9A C10A 121.1(2) . . ? C8A C9A H9A 119.4 . . ? C10A C9A H9A 119.4 . . ? C9A C10A C11A 120.0(3) . . ? C9A C10A C18A 121.3(2) . . ? C11A C10A C18A 118.6(3) . . ? C12A C11A C10A 119.0(3) . . ? C12A C11A H11A 120.5 . . ? C10A C11A H11A 120.5 . . ? C11A C12A C7A 120.9(3) . . ? C11A C12A C13A 128.3(3) . . ? C7A C12A C13A 110.7(2) . . ? C12A C13A C1A 101.2(2) . . ? C12A C13A C14A 112.4(3) . . ? C1A C13A C14A 111.1(3) . . ? C12A C13A C16A 110.5(3) . . ? C1A C13A C16A 111.1(3) . . ? C14A C13A C16A 110.3(3) . . ? C15A C14A C13A 115.8(3) . . ? C15A C14A H14A 108.3 . . ? C13A C14A H14A 108.3 . . ? C15A C14A H14B 108.3 . . ? C13A C14A H14B 108.3 . . ? H14A C14A H14B 107.4 . . ? C14A C15A H15A 109.5 . . ? C14A C15A H15B 109.5 . . ? H15A C15A H15B 109.5 . . ? C14A C15A H15C 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? C17A C16A C13A 115.5(3) . . ? C17A C16A H16A 108.4 . . ? C13A C16A H16A 108.4 . . ? C17A C16A H16B 108.4 . . ? C13A C16A H16B 108.4 . . ? H16A C16A H16B 107.5 . . ? C16A C17A H17A 109.5 . . ? C16A C17A H17B 109.5 . . ? H17A C17A H17B 109.5 . . ? C16A C17A H17C 109.5 . . ? H17A C17A H17C 109.5 . . ? H17B C17A H17C 109.5 . . ? N1A C18A C10A 122.9(2) . . ? N1A C18A S1A 115.9(2) . . ? C10A C18A S1A 121.1(2) . . ? C20A C19A N1A 124.8(3) . . ? C20A C19A C24A 120.1(3) . . ? N1A C19A C24A 115.1(3) . . ? C21A C20A C19A 118.4(4) . . ? C21A C20A H20A 120.8 . . ? C19A C20A H20A 120.8 . . ? C20A C21A C22A 121.5(4) . . ? C20A C21A H21A 119.2 . . ? C22A C21A H21A 119.2 . . ? C23A C22A C21A 120.8(3) . . ? C23A C22A H22A 119.6 . . ? C21A C22A H22A 119.6 . . ? C22A C23A C24A 118.1(3) . . ? C22A C23A H23A 120.9 . . ? C24A C23A H23A 120.9 . . ? C23A C24A C19A 121.0(3) . . ? C23A C24A S1A 129.1(3) . . ? C19A C24A S1A 109.9(2) . . ? N2A C25A N3A 103.9(2) . . ? N2A C25A Au1A 129.41(17) . . ? N3A C25A Au1A 126.36(17) . . ? C27A C26A N2A 107.0(2) . . ? C27A C26A H26A 126.5 . . ? N2A C26A H26A 126.5 . . ? C26A C27A N3A 106.3(2) . . ? C26A C27A H27A 126.8 . . ? N3A C27A H27A 126.8 . . ? C33A C28A C29A 123.2(2) . . ? C33A C28A N2A 118.5(2) . . ? C29A C28A N2A 118.3(2) . . ? C28A C29A C30A 117.4(3) . . ? C28A C29A C34A 122.6(2) . . ? C30A C29A C34A 120.0(3) . . ? C31A C30A C29A 120.6(3) . . ? C31A C30A H30A 119.7 . . ? C29A C30A H30A 119.7 . . ? C32A C31A C30A 120.9(3) . . ? C32A C31A H31A 119.6 . . ? C30A C31A H31A 119.6 . . ? C31A C32A C33A 120.5(3) . . ? C31A C32A H32A 119.7 . . ? C33A C32A H32A 119.7 . . ? C28A C33A C32A 117.5(3) . . ? C28A C33A C37A 122.3(2) . . ? C32A C33A C37A 120.2(3) . . ? C36A C34A C35A 111.5(3) . . ? C36A C34A C29A 110.5(3) . . ? C35A C34A C29A 112.2(3) . . ? C36A C34A H34A 107.4 . . ? C35A C34A H34A 107.4 . . ? C29A C34A H34A 107.4 . . ? C34A C35A H35A 109.5 . . ? C34A C35A H35B 109.5 . . ? H35A C35A H35B 109.5 . . ? C34A C35A H35C 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C34A C36A H36A 109.5 . . ? C34A C36A H36B 109.5 . . ? H36A C36A H36B 109.5 . . ? C34A C36A H36C 109.5 . . ? H36A C36A H36C 109.5 . . ? H36B C36A H36C 109.5 . . ? C33A C37A C39A 111.7(3) . . ? C33A C37A C38A 110.7(2) . . ? C39A C37A C38A 111.2(3) . . ? C33A C37A H37A 107.7 . . ? C39A C37A H37A 107.7 . . ? C38A C37A H37A 107.7 . . ? C37A C38A H38A 109.5 . . ? C37A C38A H38B 109.5 . . ? H38A C38A H38B 109.5 . . ? C37A C38A H38C 109.5 . . ? H38A C38A H38C 109.5 . . ? H38B C38A H38C 109.5 . . ? C37A C39A H39A 109.5 . . ? C37A C39A H39B 109.5 . . ? H39A C39A H39B 109.5 . . ? C37A C39A H39C 109.5 . . ? H39A C39A H39C 109.5 . . ? H39B C39A H39C 109.5 . . ? C45A C40A C41A 123.3(2) . . ? C45A C40A N3A 118.7(2) . . ? C41A C40A N3A 118.0(2) . . ? C42A C41A C40A 117.5(3) . . ? C42A C41A C46A 120.7(3) . . ? C40A C41A C46A 121.8(2) . . ? C43A C42A C41A 120.6(3) . . ? C43A C42A H42A 119.7 . . ? C41A C42A H42A 119.7 . . ? C42A C43A C44A 120.3(3) . . ? C42A C43A H43A 119.8 . . ? C44A C43A H43A 119.8 . . ? C43A C44A C45A 121.4(3) . . ? C43A C44A H44A 119.3 . . ? C45A C44A H44A 119.3 . . ? C40A C45A C44A 116.8(3) . . ? C40A C45A C49A 123.7(2) . . ? C44A C45A C49A 119.4(3) . . ? C41A C46A C48A 113.0(3) . . ? C41A C46A C47A 111.2(3) . . ? C48A C46A C47A 111.5(4) . . ? C41A C46A H46A 106.9 . . ? C48A C46A H46A 106.9 . . ? C47A C46A H46A 106.9 . . ? C46A C47A H47A 109.5 . . ? C46A C47A H47B 109.5 . . ? H47A C47A H47B 109.5 . . ? C46A C47A H47C 109.5 . . ? H47A C47A H47C 109.5 . . ? H47B C47A H47C 109.5 . . ? C46A C48A H48A 109.5 . . ? C46A C48A H48B 109.5 . . ? H48A C48A H48B 109.5 . . ? C46A C48A H48C 109.5 . . ? H48A C48A H48C 109.5 . . ? H48B C48A H48C 109.5 . . ? C45A C49A C50A 110.5(3) . . ? C45A C49A C51A 111.3(3) . . ? C50A C49A C51A 108.8(3) . . ? C45A C49A H49A 108.7 . . ? C50A C49A H49A 108.7 . . ? C51A C49A H49A 108.7 . . ? C49A C50A H50A 109.5 . . ? C49A C50A H50B 109.5 . . ? H50A C50A H50B 109.5 . . ? C49A C50A H50C 109.5 . . ? H50A C50A H50C 109.5 . . ? H50B C50A H50C 109.5 . . ? C49A C51A H51A 109.5 . . ? C49A C51A H51B 109.5 . . ? H51A C51A H51B 109.5 . . ? C49A C51A H51C 109.5 . . ? H51A C51A H51C 109.5 . . ? H51B C51A H51C 109.5 . . ? C3B Au1B C25B 174.79(10) . . ? C24B S1B C18B 89.17(12) . . ? C25B N3B C27B 111.4(2) . . ? C25B N3B C40B 125.4(2) . . ? C27B N3B C40B 123.0(2) . . ? C25B N2B C26B 111.29(19) . . ? C25B N2B C28B 124.16(18) . . ? C26B N2B C28B 124.27(19) . . ? C18B N1B C19B 110.9(2) . . ? C2B C1B C6B 120.3(2) . . ? C2B C1B C13B 128.5(2) . . ? C6B C1B C13B 111.2(2) . . ? C1B C2B C3B 121.3(2) . . ? C1B C2B H2B 119.3 . . ? C3B C2B H2B 119.3 . . ? C4B C3B C2B 116.3(2) . . ? C4B C3B Au1B 120.65(18) . . ? C2B C3B Au1B 122.71(19) . . ? C5B C4B C3B 123.4(2) . . ? C5B C4B H4B 118.3 . . ? C3B C4B H4B 118.3 . . ? C6B C5B C4B 118.2(2) . . ? C6B C5B H5B 120.9 . . ? C4B C5B H5B 120.9 . . ? C5B C6B C1B 120.5(2) . . ? C5B C6B C7B 131.1(2) . . ? C1B C6B C7B 108.4(2) . . ? C8B C7B C12B 120.4(2) . . ? C8B C7B C6B 131.0(2) . . ? C12B C7B C6B 108.6(2) . . ? C7B C8B C9B 119.0(2) . . ? C7B C8B H8B 120.5 . . ? C9B C8B H8B 120.5 . . ? C10B C9B C8B 119.8(2) . . ? C10B C9B H9B 120.1 . . ? C8B C9B H9B 120.1 . . ? C9B C10B C11B 121.2(2) . . ? C9B C10B C18B 120.5(2) . . ? C11B C10B C18B 118.3(2) . . ? C12B C11B C10B 119.0(2) . . ? C12B C11B H11B 120.5 . . ? C10B C11B H11B 120.5 . . ? C11B C12B C7B 120.6(2) . . ? C11B C12B C13B 128.4(2) . . ? C7B C12B C13B 111.0(2) . . ? C12B C13B C14B 113.5(2) . . ? C12B C13B C1B 100.8(2) . . ? C14B C13B C1B 112.2(2) . . ? C12B C13B C16B 111.4(2) . . ? C14B C13B C16B 106.7(3) . . ? C1B C13B C16B 112.3(2) . . ? C15B C14B C13B 114.9(3) . . ? C15B C14B H14C 108.5 . . ? C13B C14B H14C 108.5 . . ? C15B C14B H14D 108.5 . . ? C13B C14B H14D 108.5 . . ? H14C C14B H14D 107.5 . . ? C14B C15B H15D 109.5 . . ? C14B C15B H15E 109.5 . . ? H15D C15B H15E 109.5 . . ? C14B C15B H15F 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? C17B C16B C13B 115.7(3) . . ? C17B C16B H16C 108.4 . . ? C13B C16B H16C 108.4 . . ? C17B C16B H16D 108.4 . . ? C13B C16B H16D 108.4 . . ? H16C C16B H16D 107.4 . . ? C16B C17B H17D 109.5 . . ? C16B C17B H17E 109.5 . . ? H17D C17B H17E 109.5 . . ? C16B C17B H17F 109.5 . . ? H17D C17B H17F 109.5 . . ? H17E C17B H17F 109.5 . . ? N1B C18B C10B 123.5(2) . . ? N1B C18B S1B 115.73(18) . . ? C10B C18B S1B 120.72(19) . . ? N1B C19B C20B 125.0(3) . . ? N1B C19B C24B 114.9(2) . . ? C20B C19B C24B 120.1(2) . . ? C21B C20B C19B 118.7(3) . . ? C21B C20B H20B 120.6 . . ? C19B C20B H20B 120.6 . . ? C20B C21B C22B 120.6(3) . . ? C20B C21B H21B 119.7 . . ? C22B C21B H21B 119.7 . . ? C23B C22B C21B 121.4(3) . . ? C23B C22B H22B 119.3 . . ? C21B C22B H22B 119.3 . . ? C22B C23B C24B 118.4(3) . . ? C22B C23B H23B 120.8 . . ? C24B C23B H23B 120.8 . . ? C23B C24B C19B 120.6(3) . . ? C23B C24B S1B 130.0(2) . . ? C19B C24B S1B 109.34(18) . . ? N2B C25B N3B 104.20(19) . . ? N2B C25B Au1B 126.56(16) . . ? N3B C25B Au1B 128.96(17) . . ? C27B C26B N2B 106.6(2) . . ? C27B C26B H26B 126.7 . . ? N2B C26B H26B 126.7 . . ? C26B C27B N3B 106.4(2) . . ? C26B C27B H27B 126.8 . . ? N3B C27B H27B 126.8 . . ? C33B C28B C29B 123.6(2) . . ? C33B C28B N2B 118.0(2) . . ? C29B C28B N2B 118.4(2) . . ? C30B C29B C28B 117.0(2) . . ? C30B C29B C34B 122.0(2) . . ? C28B C29B C34B 121.0(2) . . ? C31B C30B C29B 120.6(2) . . ? C31B C30B H30B 119.7 . . ? C29B C30B H30B 119.7 . . ? C32B C31B C30B 120.6(2) . . ? C32B C31B H31B 119.7 . . ? C30B C31B H31B 119.7 . . ? C31B C32B C33B 121.3(3) . . ? C31B C32B H32B 119.3 . . ? C33B C32B H32B 119.3 . . ? C28B C33B C32B 116.9(2) . . ? C28B C33B C37B 123.3(2) . . ? C32B C33B C37B 119.8(2) . . ? C29B C34B C36B 111.9(2) . . ? C29B C34B C35B 113.0(2) . . ? C36B C34B C35B 110.2(3) . . ? C29B C34B H34B 107.1 . . ? C36B C34B H34B 107.1 . . ? C35B C34B H34B 107.1 . . ? C34B C35B H35D 109.5 . . ? C34B C35B H35E 109.5 . . ? H35D C35B H35E 109.5 . . ? C34B C35B H35F 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? C34B C36B H36D 109.5 . . ? C34B C36B H36E 109.5 . . ? H36D C36B H36E 109.5 . . ? C34B C36B H36F 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? C33B C37B C39B 111.3(2) . . ? C33B C37B C38B 111.3(2) . . ? C39B C37B C38B 110.5(3) . . ? C33B C37B H37B 107.9 . . ? C39B C37B H37B 107.9 . . ? C38B C37B H37B 107.9 . . ? C37B C38B H38D 109.5 . . ? C37B C38B H38E 109.5 . . ? H38D C38B H38E 109.5 . . ? C37B C38B H38F 109.5 . . ? H38D C38B H38F 109.5 . . ? H38E C38B H38F 109.5 . . ? C37B C39B H39D 109.5 . . ? C37B C39B H39E 109.5 . . ? H39D C39B H39E 109.5 . . ? C37B C39B H39F 109.5 . . ? H39D C39B H39F 109.5 . . ? H39E C39B H39F 109.5 . . ? C41B C40B C45B 124.0(3) . . ? C41B C40B N3B 118.4(3) . . ? C45B C40B N3B 117.7(3) . . ? C40B C41B C42B 116.7(3) . . ? C40B C41B C46B 122.4(3) . . ? C42B C41B C46B 120.9(3) . . ? C43B C42B C41B 120.7(4) . . ? C43B C42B H42B 119.6 . . ? C41B C42B H42B 119.6 . . ? C42B C43B C44B 121.0(3) . . ? C42B C43B H43B 119.5 . . ? C44B C43B H43B 119.5 . . ? C43B C44B C45B 120.9(4) . . ? C43B C44B H44B 119.6 . . ? C45B C44B H44B 119.6 . . ? C40B C45B C44B 116.5(3) . . ? C40B C45B C49B 121.7(3) . . ? C44B C45B C49B 121.7(3) . . ? C47B C46B C48B 113.3(4) . . ? C47B C46B C41B 111.3(3) . . ? C48B C46B C41B 112.0(3) . . ? C47B C46B H46B 106.6 . . ? C48B C46B H46B 106.6 . . ? C41B C46B H46B 106.6 . . ? C46B C47B H47D 109.5 . . ? C46B C47B H47E 109.5 . . ? H47D C47B H47E 109.5 . . ? C46B C47B H47F 109.5 . . ? H47D C47B H47F 109.5 . . ? H47E C47B H47F 109.5 . . ? C46B C48B H48D 109.5 . . ? C46B C48B H48E 109.5 . . ? H48D C48B H48E 109.5 . . ? C46B C48B H48F 109.5 . . ? H48D C48B H48F 109.5 . . ? H48E C48B H48F 109.5 . . ? C50B C49B C45B 113.6(3) . . ? C50B C49B C51B 110.2(3) . . ? C45B C49B C51B 109.7(3) . . ? C50B C49B H49B 107.7 . . ? C45B C49B H49B 107.7 . . ? C51B C49B H49B 107.7 . . ? C49B C50B H50D 109.5 . . ? C49B C50B H50E 109.5 . . ? H50D C50B H50E 109.5 . . ? C49B C50B H50F 109.5 . . ? H50D C50B H50F 109.5 . . ? H50E C50B H50F 109.5 . . ? C49B C51B H51D 109.5 . . ? C49B C51B H51E 109.5 . . ? H51D C51B H51E 109.5 . . ? C49B C51B H51F 109.5 . . ? H51D C51B H51F 109.5 . . ? H51E C51B H51F 109.5 . . ? C6 C1 C2 119.9(6) . . ? C6 C1 H1 120.1 . . ? C2 C1 H1 120.1 . . ? C3 C2 C1 119.2(6) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? C2 C3 C4 117.6(5) . . ? C2 C3 H3 121.2 . . ? C4 C3 H3 121.2 . . ? C5 C4 C3 123.5(6) . . ? C5 C4 H4 118.3 . . ? C3 C4 H4 118.3 . . ? C4 C5 C6 119.5(6) . . ? C4 C5 H5 120.3 . . ? C6 C5 H5 120.3 . . ? C1 C6 C5 120.3(5) . . ? C1 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C8 C7 C12 120.5(7) . . ? C8 C7 H7 119.8 . . ? C12 C7 H7 119.8 . . ? C9 C8 C7 123.8(7) . . ? C9 C8 H8 118.1 . . ? C7 C8 H8 118.1 . . ? C8 C9 C10 116.5(7) . . ? C8 C9 H9 121.8 . . ? C10 C9 H9 121.8 . . ? C11 C10 C9 120.3(6) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C12 C11 C10 117.5(7) . . ? C12 C11 H11 121.3 . . ? C10 C11 H11 121.3 . . ? C7 C12 C11 121.4(7) . . ? C7 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C19 C18 C23 120.0 . . ? C19 C18 H18 120.0 . . ? C23 C18 H18 120.0 . . ? C18 C19 C20 120.0 . . ? C18 C19 H19 120.0 . . ? C20 C19 H19 120.0 . . ? C21 C20 C19 120.0 . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C18 120.0 . . ? C22 C23 H23 120.0 . . ? C18 C23 H23 120.0 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C13 114.6(7) . . ? C15 C14 H14E 108.6 . . ? C13 C14 H14E 108.6 . . ? C15 C14 H14F 108.6 . . ? C13 C14 H14F 108.6 . . ? H14E C14 H14F 107.6 . . ? C14 C15 C16 114.7(7) . . ? C14 C15 H15G 108.6 . . ? C16 C15 H15G 108.6 . . ? C14 C15 H15H 108.6 . . ? C16 C15 H15H 108.6 . . ? H15G C15 H15H 107.6 . . ? C17 C16 C15 111.8(6) . . ? C17 C16 H16E 109.3 . . ? C15 C16 H16E 109.3 . . ? C17 C16 H16F 109.3 . . ? C15 C16 H16F 109.3 . . ? H16E C16 H16F 107.9 . . ? C16 C17 H17G 109.5 . . ? C16 C17 H17H 109.5 . . ? H17G C17 H17H 109.5 . . ? C16 C17 H17I 109.5 . . ? H17G C17 H17I 109.5 . . ? H17H C17 H17I 109.5 . . ? C25 C24 C29 120.0 . . ? C25 C24 H24 120.0 . . ? C29 C24 H24 120.0 . . ? C24 C25 C26 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C27 C26 C25 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C24 120.0 . . ? C28 C29 H29 120.0 . . ? C24 C29 H29 120.0 . . ? 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 Au1A C25A 2.029(2) . ? Au1A C3A 2.033(3) . ? S1A C24A 1.734(3) . ? S1A C18A 1.756(3) . ? N1A C18A 1.307(4) . ? N1A C19A 1.395(4) . ? N2A C25A 1.358(3) . ? N2A C26A 1.376(3) . ? N2A C28A 1.443(3) . ? N3A C25A 1.362(3) . ? N3A C27A 1.391(3) . ? N3A C40A 1.446(3) . ? C1A C2A 1.382(4) . ? C1A C6A 1.398(4) . ? C1A C13A 1.523(4) . ? C2A C3A 1.411(4) . ? C2A H2A 0.9500 . ? C3A C4A 1.405(4) . ? C4A C5A 1.395(4) . ? C4A H4A 0.9500 . ? C5A C6A 1.388(4) . ? C5A H5A 0.9500 . ? C6A C7A 1.468(4) . ? C7A C8A 1.396(4) . ? C7A C12A 1.406(4) . ? C8A C9A 1.388(4) . ? C8A H8A 0.9500 . ? C9A C10A 1.398(4) . ? C9A H9A 0.9500 . ? C10A C11A 1.405(4) . ? C10A C18A 1.471(4) . ? C11A C12A 1.379(4) . ? C11A H11A 0.9500 . ? C12A C13A 1.521(4) . ? C13A C14A 1.538(5) . ? C13A C16A 1.541(5) . ? C14A C15A 1.522(7) . ? C14A H14A 0.9900 . ? C14A H14B 0.9900 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C16A C17A 1.497(7) . ? C16A H16A 0.9900 . ? C16A H16B 0.9900 . ? C17A H17A 0.9800 . ? C17A H17B 0.9800 . ? C17A H17C 0.9800 . ? C19A C20A 1.386(5) . ? C19A C24A 1.400(4) . ? C20A C21A 1.377(5) . ? C20A H20A 0.9500 . ? C21A C22A 1.396(6) . ? C21A H21A 0.9500 . ? C22A C23A 1.369(5) . ? C22A H22A 0.9500 . ? C23A C24A 1.399(4) . ? C23A H23A 0.9500 . ? C26A C27A 1.349(4) . ? C26A H26A 0.9500 . ? C27A H27A 0.9500 . ? C28A C33A 1.389(4) . ? C28A C29A 1.392(4) . ? C29A C30A 1.398(4) . ? C29A C34A 1.522(4) . ? C30A C31A 1.382(5) . ? C30A H30A 0.9500 . ? C31A C32A 1.377(5) . ? C31A H31A 0.9500 . ? C32A C33A 1.400(4) . ? C32A H32A 0.9500 . ? C33A C37A 1.518(4) . ? C34A C36A 1.519(5) . ? C34A C35A 1.519(5) . ? C34A H34A 1.0000 . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C36A H36A 0.9800 . ? C36A H36B 0.9800 . ? C36A H36C 0.9800 . ? C37A C39A 1.519(5) . ? C37A C38A 1.531(5) . ? C37A H37A 1.0000 . ? C38A H38A 0.9800 . ? C38A H38B 0.9800 . ? C38A H38C 0.9800 . ? C39A H39A 0.9800 . ? C39A H39B 0.9800 . ? C39A H39C 0.9800 . ? C40A C45A 1.396(4) . ? C40A C41A 1.404(4) . ? C41A C42A 1.397(4) . ? C41A C46A 1.513(4) . ? C42A C43A 1.387(5) . ? C42A H42A 0.9500 . ? C43A C44A 1.387(5) . ? C43A H43A 0.9500 . ? C44A C45A 1.400(4) . ? C44A H44A 0.9500 . ? C45A C49A 1.512(4) . ? C46A C48A 1.522(5) . ? C46A C47A 1.525(6) . ? C46A H46A 1.0000 . ? C47A H47A 0.9800 . ? C47A H47B 0.9800 . ? C47A H47C 0.9800 . ? C48A H48A 0.9800 . ? C48A H48B 0.9800 . ? C48A H48C 0.9800 . ? C49A C50A 1.515(5) . ? C49A C51A 1.522(5) . ? C49A H49A 1.0000 . ? C50A H50A 0.9800 . ? C50A H50B 0.9800 . ? C50A H50C 0.9800 . ? C51A H51A 0.9800 . ? C51A H51B 0.9800 . ? C51A H51C 0.9800 . ? Au1B C3B 2.035(2) . ? Au1B C25B 2.036(2) . ? S1B C24B 1.729(3) . ? S1B C18B 1.753(2) . ? N3B C25B 1.356(3) . ? N3B C27B 1.390(3) . ? N3B C40B 1.445(3) . ? N2B C25B 1.356(3) . ? N2B C26B 1.390(3) . ? N2B C28B 1.442(3) . ? N1B C18B 1.293(3) . ? N1B C19B 1.391(3) . ? C1B C2B 1.389(3) . ? C1B C6B 1.402(4) . ? C1B C13B 1.533(4) . ? C2B C3B 1.415(4) . ? C2B H2B 0.9500 . ? C3B C4B 1.412(4) . ? C4B C5B 1.396(3) . ? C4B H4B 0.9500 . ? C5B C6B 1.394(4) . ? C5B H5B 0.9500 . ? C6B C7B 1.465(3) . ? C7B C8B 1.396(3) . ? C7B C12B 1.408(4) . ? C8B C9B 1.408(3) . ? C8B H8B 0.9500 . ? C9B C10B 1.395(4) . ? C9B H9B 0.9500 . ? C10B C11B 1.396(4) . ? C10B C18B 1.473(3) . ? C11B C12B 1.385(3) . ? C11B H11B 0.9500 . ? C12B C13B 1.527(3) . ? C13B C14B 1.531(5) . ? C13B C16B 1.546(5) . ? C14B C15B 1.455(6) . ? C14B H14C 0.9900 . ? C14B H14D 0.9900 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C16B C17B 1.494(6) . ? C16B H16C 0.9900 . ? C16B H16D 0.9900 . ? C17B H17D 0.9800 . ? C17B H17E 0.9800 . ? C17B H17F 0.9800 . ? C19B C20B 1.395(4) . ? C19B C24B 1.407(4) . ? C20B C21B 1.386(4) . ? C20B H20B 0.9500 . ? C21B C22B 1.397(5) . ? C21B H21B 0.9500 . ? C22B C23B 1.376(4) . ? C22B H22B 0.9500 . ? C23B C24B 1.396(3) . ? C23B H23B 0.9500 . ? C26B C27B 1.348(4) . ? C26B H26B 0.9500 . ? C27B H27B 0.9500 . ? C28B C33B 1.393(3) . ? C28B C29B 1.405(3) . ? C29B C30B 1.396(3) . ? C29B C34B 1.520(4) . ? C30B C31B 1.390(4) . ? C30B H30B 0.9500 . ? C31B C32B 1.380(4) . ? C31B H31B 0.9500 . ? C32B C33B 1.395(4) . ? C32B H32B 0.9500 . ? C33B C37B 1.519(4) . ? C34B C36B 1.531(4) . ? C34B C35B 1.536(4) . ? C34B H34B 1.0000 . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 0.9800 . ? C37B C39B 1.524(4) . ? C37B C38B 1.528(4) . ? C37B H37B 1.0000 . ? C38B H38D 0.9800 . ? C38B H38E 0.9800 . ? C38B H38F 0.9800 . ? C39B H39D 0.9800 . ? C39B H39E 0.9800 . ? C39B H39F 0.9800 . ? C40B C41B 1.390(5) . ? C40B C45B 1.399(5) . ? C41B C42B 1.407(4) . ? C41B C46B 1.513(5) . ? C42B C43B 1.374(6) . ? C42B H42B 0.9500 . ? C43B C44B 1.378(6) . ? C43B H43B 0.9500 . ? C44B C45B 1.402(4) . ? C44B H44B 0.9500 . ? C45B C49B 1.517(5) . ? C46B C47B 1.485(6) . ? C46B C48B 1.511(5) . ? C46B H46B 1.0000 . ? C47B H47D 0.9800 . ? C47B H47E 0.9800 . ? C47B H47F 0.9800 . ? C48B H48D 0.9800 . ? C48B H48E 0.9800 . ? C48B H48F 0.9800 . ? C49B C50B 1.515(5) . ? C49B C51B 1.530(6) . ? C49B H49B 1.0000 . ? C50B H50D 0.9800 . ? C50B H50E 0.9800 . ? C50B H50F 0.9800 . ? C51B H51D 0.9800 . ? C51B H51E 0.9800 . ? C51B H51F 0.9800 . ? C1 C6 1.357(8) . ? C1 C2 1.433(8) . ? C1 H1 0.9500 . ? C2 C3 1.374(9) . ? C2 H2 0.9500 . ? C3 C4 1.377(8) . ? C3 H3 0.9500 . ? C4 C5 1.350(7) . ? C4 H4 0.9500 . ? C5 C6 1.363(7) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.334(10) . ? C7 C12 1.368(10) . ? C7 H7 0.9500 . ? C8 C9 1.326(9) . ? C8 H8 0.9500 . ? C9 C10 1.460(10) . ? C9 H9 0.9500 . ? C10 C11 1.396(10) . ? C10 H10 0.9500 . ? C11 C12 1.368(10) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C18 C19 1.3900 . ? C18 C23 1.3900 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 H19 0.9500 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C13 C14 1.495(10) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.438(9) . ? C14 H14E 0.9900 . ? C14 H14F 0.9900 . ? C15 C16 1.568(10) . ? C15 H15G 0.9900 . ? C15 H15H 0.9900 . ? C16 C17 1.510(9) . ? C16 H16E 0.9900 . ? C16 H16F 0.9900 . ? C17 H17G 0.9800 . ? C17 H17H 0.9800 . ? C17 H17I 0.9800 . ? C24 C25 1.3900 . ? C24 C29 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 H25 0.9500 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 H29 0.9500 . ? 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 C6A C1A C2A C3A 1.3(4) . . . . ? C13A C1A C2A C3A -177.5(3) . . . . ? C1A C2A C3A C4A -0.8(4) . . . . ? C1A C2A C3A Au1A 172.5(2) . . . . ? C2A C3A C4A C5A -0.2(4) . . . . ? Au1A C3A C4A C5A -173.3(2) . . . . ? C3A C4A C5A C6A 0.7(4) . . . . ? C4A C5A C6A C1A -0.2(4) . . . . ? C4A C5A C6A C7A 177.5(3) . . . . ? C2A C1A C6A C5A -0.7(4) . . . . ? C13A C1A C6A C5A 178.3(3) . . . . ? C2A C1A C6A C7A -179.0(3) . . . . ? C13A C1A C6A C7A 0.0(3) . . . . ? C5A C6A C7A C8A 0.7(5) . . . . ? C1A C6A C7A C8A 178.6(3) . . . . ? C5A C6A C7A C12A -177.9(3) . . . . ? C1A C6A C7A C12A 0.0(3) . . . . ? C12A C7A C8A C9A 0.6(4) . . . . ? C6A C7A C8A C9A -177.8(3) . . . . ? C7A C8A C9A C10A 1.1(4) . . . . ? C8A C9A C10A C11A -1.9(4) . . . . ? C8A C9A C10A C18A 174.6(3) . . . . ? C9A C10A C11A C12A 0.9(4) . . . . ? C18A C10A C11A C12A -175.7(3) . . . . ? C10A C11A C12A C7A 0.8(5) . . . . ? C10A C11A C12A C13A 177.5(3) . . . . ? C8A C7A C12A C11A -1.6(4) . . . . ? C6A C7A C12A C11A 177.2(3) . . . . ? C8A C7A C12A C13A -178.9(3) . . . . ? C6A C7A C12A C13A -0.1(3) . . . . ? C11A C12A C13A C1A -176.9(3) . . . . ? C7A C12A C13A C1A 0.1(3) . . . . ? C11A C12A C13A C14A 64.5(5) . . . . ? C7A C12A C13A C14A -118.5(3) . . . . ? C11A C12A C13A C16A -59.2(4) . . . . ? C7A C12A C13A C16A 117.8(3) . . . . ? C2A C1A C13A C12A 178.8(3) . . . . ? C6A C1A C13A C12A -0.1(3) . . . . ? C2A C1A C13A C14A -61.6(4) . . . . ? C6A C1A C13A C14A 119.4(3) . . . . ? C2A C1A C13A C16A 61.6(4) . . . . ? C6A C1A C13A C16A -117.4(3) . . . . ? C12A C13A C14A C15A 55.5(4) . . . . ? C1A C13A C14A C15A -57.1(4) . . . . ? C16A C13A C14A C15A 179.2(3) . . . . ? C12A C13A C16A C17A -46.8(4) . . . . ? C1A C13A C16A C17A 64.7(4) . . . . ? C14A C13A C16A C17A -171.7(3) . . . . ? C19A N1A C18A C10A 178.3(2) . . . . ? C19A N1A C18A S1A -0.3(3) . . . . ? C9A C10A C18A N1A -145.7(3) . . . . ? C11A C10A C18A N1A 30.8(4) . . . . ? C9A C10A C18A S1A 32.8(4) . . . . ? C11A C10A C18A S1A -150.6(2) . . . . ? C24A S1A C18A N1A -0.4(2) . . . . ? C24A S1A C18A C10A -179.0(2) . . . . ? C18A N1A C19A C20A -177.7(3) . . . . ? C18A N1A C19A C24A 1.0(3) . . . . ? N1A C19A C20A C21A -179.8(3) . . . . ? C24A C19A C20A C21A 1.5(5) . . . . ? C19A C20A C21A C22A -0.7(6) . . . . ? C20A C21A C22A C23A -0.2(6) . . . . ? C21A C22A C23A C24A 0.3(5) . . . . ? C22A C23A C24A C19A 0.5(5) . . . . ? C22A C23A C24A S1A -178.2(3) . . . . ? C20A C19A C24A C23A -1.4(4) . . . . ? N1A C19A C24A C23A 179.8(3) . . . . ? C20A C19A C24A S1A 177.5(2) . . . . ? N1A C19A C24A S1A -1.3(3) . . . . ? C18A S1A C24A C23A 179.7(3) . . . . ? C18A S1A C24A C19A 0.9(2) . . . . ? C26A N2A C25A N3A -1.2(3) . . . . ? C28A N2A C25A N3A -178.8(2) . . . . ? C26A N2A C25A Au1A 172.60(19) . . . . ? C28A N2A C25A Au1A -5.0(4) . . . . ? C27A N3A C25A N2A 1.2(3) . . . . ? C40A N3A C25A N2A -177.5(2) . . . . ? C27A N3A C25A Au1A -172.89(18) . . . . ? C40A N3A C25A Au1A 8.4(3) . . . . ? C25A N2A C26A C27A 0.8(3) . . . . ? C28A N2A C26A C27A 178.4(2) . . . . ? N2A C26A C27A N3A -0.1(3) . . . . ? C25A N3A C27A C26A -0.7(3) . . . . ? C40A N3A C27A C26A 178.0(2) . . . . ? C25A N2A C28A C33A 88.1(3) . . . . ? C26A N2A C28A C33A -89.2(3) . . . . ? C25A N2A C28A C29A -92.4(3) . . . . ? C26A N2A C28A C29A 90.3(3) . . . . ? C33A C28A C29A C30A 0.9(4) . . . . ? N2A C28A C29A C30A -178.6(3) . . . . ? C33A C28A C29A C34A -177.6(3) . . . . ? N2A C28A C29A C34A 2.9(4) . . . . ? C28A C29A C30A C31A 0.1(5) . . . . ? C34A C29A C30A C31A 178.7(3) . . . . ? C29A C30A C31A C32A -1.1(5) . . . . ? C30A C31A C32A C33A 1.1(5) . . . . ? C29A C28A C33A C32A -0.9(4) . . . . ? N2A C28A C33A C32A 178.6(2) . . . . ? C29A C28A C33A C37A 179.6(3) . . . . ? N2A C28A C33A C37A -0.9(4) . . . . ? C31A C32A C33A C28A -0.1(4) . . . . ? C31A C32A C33A C37A 179.4(3) . . . . ? C28A C29A C34A C36A 105.5(4) . . . . ? C30A C29A C34A C36A -72.9(4) . . . . ? C28A C29A C34A C35A -129.3(3) . . . . ? C30A C29A C34A C35A 52.3(4) . . . . ? C28A C33A C37A C39A -123.7(3) . . . . ? C32A C33A C37A C39A 56.9(4) . . . . ? C28A C33A C37A C38A 111.8(3) . . . . ? C32A C33A C37A C38A -67.7(4) . . . . ? C25A N3A C40A C45A -81.2(3) . . . . ? C27A N3A C40A C45A 100.3(3) . . . . ? C25A N3A C40A C41A 99.3(3) . . . . ? C27A N3A C40A C41A -79.2(3) . . . . ? C45A C40A C41A C42A 2.7(4) . . . . ? N3A C40A C41A C42A -177.9(2) . . . . ? C45A C40A C41A C46A -178.0(3) . . . . ? N3A C40A C41A C46A 1.5(4) . . . . ? C40A C41A C42A C43A -0.8(4) . . . . ? C46A C41A C42A C43A 179.8(3) . . . . ? C41A C42A C43A C44A -1.5(5) . . . . ? C42A C43A C44A C45A 2.2(5) . . . . ? C41A C40A C45A C44A -2.1(4) . . . . ? N3A C40A C45A C44A 178.5(2) . . . . ? C41A C40A C45A C49A 176.5(3) . . . . ? N3A C40A C45A C49A -2.9(4) . . . . ? C43A C44A C45A C40A -0.4(4) . . . . ? C43A C44A C45A C49A -179.0(3) . . . . ? C42A C41A C46A C48A -38.2(4) . . . . ? C40A C41A C46A C48A 142.5(3) . . . . ? C42A C41A C46A C47A 88.1(4) . . . . ? C40A C41A C46A C47A -91.2(4) . . . . ? C40A C45A C49A C50A -119.9(3) . . . . ? C44A C45A C49A C50A 58.7(4) . . . . ? C40A C45A C49A C51A 119.1(3) . . . . ? C44A C45A C49A C51A -62.4(4) . . . . ? C6B C1B C2B C3B 0.7(4) . . . . ? C13B C1B C2B C3B -179.2(3) . . . . ? C1B C2B C3B C4B -1.9(4) . . . . ? C1B C2B C3B Au1B 171.40(19) . . . . ? C2B C3B C4B C5B 1.7(4) . . . . ? Au1B C3B C4B C5B -171.7(2) . . . . ? C3B C4B C5B C6B -0.3(4) . . . . ? C4B C5B C6B C1B -0.9(4) . . . . ? C4B C5B C6B C7B 178.3(3) . . . . ? C2B C1B C6B C5B 0.7(4) . . . . ? C13B C1B C6B C5B -179.3(2) . . . . ? C2B C1B C6B C7B -178.6(2) . . . . ? C13B C1B C6B C7B 1.3(3) . . . . ? C5B C6B C7B C8B 0.2(5) . . . . ? C1B C6B C7B C8B 179.5(3) . . . . ? C5B C6B C7B C12B 179.2(3) . . . . ? C1B C6B C7B C12B -1.5(3) . . . . ? C12B C7B C8B C9B 0.5(4) . . . . ? C6B C7B C8B C9B 179.4(3) . . . . ? C7B C8B C9B C10B -2.1(4) . . . . ? C8B C9B C10B C11B 2.9(4) . . . . ? C8B C9B C10B C18B -177.0(2) . . . . ? C9B C10B C11B C12B -2.0(4) . . . . ? C18B C10B C11B C12B 178.0(2) . . . . ? C10B C11B C12B C7B 0.3(4) . . . . ? C10B C11B C12B C13B -179.5(3) . . . . ? C8B C7B C12B C11B 0.5(4) . . . . ? C6B C7B C12B C11B -178.7(2) . . . . ? C8B C7B C12B C13B -179.7(2) . . . . ? C6B C7B C12B C13B 1.1(3) . . . . ? C11B C12B C13B C14B 59.3(4) . . . . ? C7B C12B C13B C14B -120.5(3) . . . . ? C11B C12B C13B C1B 179.4(3) . . . . ? C7B C12B C13B C1B -0.4(3) . . . . ? C11B C12B C13B C16B -61.2(4) . . . . ? C7B C12B C13B C16B 119.0(3) . . . . ? C2B C1B C13B C12B 179.3(3) . . . . ? C6B C1B C13B C12B -0.6(3) . . . . ? C2B C1B C13B C14B -59.6(4) . . . . ? C6B C1B C13B C14B 120.5(3) . . . . ? C2B C1B C13B C16B 60.7(4) . . . . ? C6B C1B C13B C16B -119.2(3) . . . . ? C12B C13B C14B C15B 57.1(4) . . . . ? C1B C13B C14B C15B -56.3(4) . . . . ? C16B C13B C14B C15B -179.8(3) . . . . ? C12B C13B C16B C17B -47.3(3) . . . . ? C14B C13B C16B C17B -171.7(3) . . . . ? C1B C13B C16B C17B 65.0(3) . . . . ? C19B N1B C18B C10B -176.5(2) . . . . ? C19B N1B C18B S1B 0.1(3) . . . . ? C9B C10B C18B N1B -160.2(3) . . . . ? C11B C10B C18B N1B 19.9(4) . . . . ? C9B C10B C18B S1B 23.4(4) . . . . ? C11B C10B C18B S1B -156.6(2) . . . . ? C24B S1B C18B N1B -0.2(2) . . . . ? C24B S1B C18B C10B 176.5(2) . . . . ? C18B N1B C19B C20B 179.4(3) . . . . ? C18B N1B C19B C24B 0.1(3) . . . . ? N1B C19B C20B C21B -177.1(3) . . . . ? C24B C19B C20B C21B 2.1(5) . . . . ? C19B C20B C21B C22B -1.1(5) . . . . ? C20B C21B C22B C23B -0.3(5) . . . . ? C21B C22B C23B C24B 0.7(5) . . . . ? C22B C23B C24B C19B 0.4(4) . . . . ? C22B C23B C24B S1B 177.7(3) . . . . ? N1B C19B C24B C23B 177.5(3) . . . . ? C20B C19B C24B C23B -1.8(4) . . . . ? N1B C19B C24B S1B -0.3(3) . . . . ? C20B C19B C24B S1B -179.6(2) . . . . ? C18B S1B C24B C23B -177.3(3) . . . . ? C18B S1B C24B C19B 0.2(2) . . . . ? C26B N2B C25B N3B 0.4(3) . . . . ? C28B N2B C25B N3B 174.5(2) . . . . ? C26B N2B C25B Au1B -173.82(19) . . . . ? C28B N2B C25B Au1B 0.2(3) . . . . ? C27B N3B C25B N2B -0.5(3) . . . . ? C40B N3B C25B N2B -176.7(3) . . . . ? C27B N3B C25B Au1B 173.6(2) . . . . ? C40B N3B C25B Au1B -2.6(4) . . . . ? C25B N2B C26B C27B -0.2(3) . . . . ? C28B N2B C26B C27B -174.3(2) . . . . ? N2B C26B C27B N3B -0.1(3) . . . . ? C25B N3B C27B C26B 0.4(3) . . . . ? C40B N3B C27B C26B 176.6(3) . . . . ? C25B N2B C28B C33B -78.2(3) . . . . ? C26B N2B C28B C33B 95.1(3) . . . . ? C25B N2B C28B C29B 103.5(3) . . . . ? C26B N2B C28B C29B -83.2(3) . . . . ? C33B C28B C29B C30B 2.3(4) . . . . ? N2B C28B C29B C30B -179.5(2) . . . . ? C33B C28B C29B C34B -177.2(2) . . . . ? N2B C28B C29B C34B 1.1(3) . . . . ? C28B C29B C30B C31B -0.5(4) . . . . ? C34B C29B C30B C31B 179.0(2) . . . . ? C29B C30B C31B C32B -1.5(4) . . . . ? C30B C31B C32B C33B 1.7(4) . . . . ? C29B C28B C33B C32B -2.0(4) . . . . ? N2B C28B C33B C32B 179.7(2) . . . . ? C29B C28B C33B C37B 175.9(2) . . . . ? N2B C28B C33B C37B -2.3(3) . . . . ? C31B C32B C33B C28B 0.0(4) . . . . ? C31B C32B C33B C37B -178.1(3) . . . . ? C30B C29B C34B C36B 99.1(3) . . . . ? C28B C29B C34B C36B -81.5(3) . . . . ? C30B C29B C34B C35B -26.0(4) . . . . ? C28B C29B C34B C35B 153.4(3) . . . . ? C28B C33B C37B C39B -113.1(3) . . . . ? C32B C33B C37B C39B 64.8(4) . . . . ? C28B C33B C37B C38B 123.2(3) . . . . ? C32B C33B C37B C38B -58.9(3) . . . . ? C25B N3B C40B C41B 78.4(4) . . . . ? C27B N3B C40B C41B -97.4(3) . . . . ? C25B N3B C40B C45B -103.1(3) . . . . ? C27B N3B C40B C45B 81.2(4) . . . . ? C45B C40B C41B C42B -3.7(4) . . . . ? N3B C40B C41B C42B 174.7(2) . . . . ? C45B C40B C41B C46B 177.3(3) . . . . ? N3B C40B C41B C46B -4.3(4) . . . . ? C40B C41B C42B C43B 0.3(5) . . . . ? C46B C41B C42B C43B 179.3(3) . . . . ? C41B C42B C43B C44B 2.2(5) . . . . ? C42B C43B C44B C45B -1.5(5) . . . . ? C41B C40B C45B C44B 4.4(4) . . . . ? N3B C40B C45B C44B -174.1(3) . . . . ? C41B C40B C45B C49B -173.0(3) . . . . ? N3B C40B C45B C49B 8.5(4) . . . . ? C43B C44B C45B C40B -1.7(5) . . . . ? C43B C44B C45B C49B 175.8(3) . . . . ? C40B C41B C46B C47B 98.8(4) . . . . ? C42B C41B C46B C47B -80.2(5) . . . . ? C40B C41B C46B C48B -133.3(4) . . . . ? C42B C41B C46B C48B 47.8(5) . . . . ? C40B C45B C49B C50B -146.6(3) . . . . ? C44B C45B C49B C50B 36.1(5) . . . . ? C40B C45B C49B C51B 89.6(4) . . . . ? C44B C45B C49B C51B -87.7(4) . . . . ? C6 C1 C2 C3 -4.1(8) . . . . ? C1 C2 C3 C4 4.2(9) . . . . ? C2 C3 C4 C5 -2.0(9) . . . . ? C3 C4 C5 C6 -0.5(8) . . . . ? C2 C1 C6 C5 1.6(8) . . . . ? C4 C5 C6 C1 0.6(8) . . . . ? C12 C7 C8 C9 -0.1(14) . . . . ? C7 C8 C9 C10 2.7(13) . . . . ? C8 C9 C10 C11 -4.2(11) . . . . ? C9 C10 C11 C12 3.1(11) . . . . ? C8 C7 C12 C11 -1.1(14) . . . . ? C10 C11 C12 C7 -0.4(12) . . . . ? C23 C18 C19 C20 0.0 . . . . ? C18 C19 C20 C21 0.0 . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C18 0.0 . . . . ? C19 C18 C23 C22 0.0 . . . . ? C13 C14 C15 C16 178.0(7) . . . . ? C14 C15 C16 C17 -179.1(7) . . . . ? C29 C24 C25 C26 0.0 . . . . ? C24 C25 C26 C27 0.0 . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C24 0.0 . . . . ? C25 C24 C29 C28 0.0 . . . . ?