#------------------------------------------------------------------------------ #$Date: 2021-10-06 18:40:04 +0300 (Wed, 06 Oct 2021) $ #$Revision: 269722 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708236.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_7708236 loop_ _publ_author_name 'Shmelev, Nikita Y.' 'Okubazghi, Tesfu H.' 'Abramov, Pavel A.' 'Komarov, Vladislav Y.' 'Rakhmanova, Mariana I.' 'Novikov, Alexander S.' 'Gushchin, Artem L.' _publ_section_title ; Intramolecular aurophilic interactions in dinuclear gold(I) complexes with twisted bridging 2,2'-bipyridine ligands. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12448 _journal_page_last 12456 _journal_paper_doi 10.1039/d1dt02164h _journal_volume 50 _journal_year 2021 _chemical_formula_sum 'C52 H42 Au2 F6 N2 O10 P2 S2' _chemical_formula_weight 1488.87 _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_creation_method SHELXL-2017/1 _audit_update_record ; 2021-05-24 deposited with the CCDC. 2021-08-17 downloaded from the CCDC. ; _cell_angle_alpha 75.497(2) _cell_angle_beta 82.103(2) _cell_angle_gamma 67.250(2) _cell_formula_units_Z 2 _cell_length_a 13.7418(10) _cell_length_b 14.3338(11) _cell_length_c 15.9801(13) _cell_measurement_reflns_used 9932 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.6321 _cell_measurement_theta_min 2.4578 _cell_volume 2807.4(4) _computing_cell_refinement 'SAINT (Bruker-AXS, 2004)' _computing_data_collection 'APEX2 (Bruker-AXS, 2004)' _computing_data_reduction 'SAINT (Bruker-AXS, 2004)' _computing_molecular_graphics 'ShelXle (H\"ubschle, 2011)' _computing_publication_material 'CIFTAB-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 25 _diffrn_measured_fraction_theta_full 0.973 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_unetI/netI 0.0604 _diffrn_reflns_Laue_measured_fraction_full 0.973 _diffrn_reflns_Laue_measured_fraction_max 0.966 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 45120 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 27.876 _diffrn_reflns_theta_min 1.964 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.427 _exptl_absorpt_correction_T_max 0.7466 _exptl_absorpt_correction_T_min 0.6608 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker-AXS, 2004)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.761 _exptl_crystal_description block _exptl_crystal_F_000 1444 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _refine_diff_density_max 4.898 _refine_diff_density_min -6.539 _refine_diff_density_rms 0.248 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.215 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 677 _refine_ls_number_reflns 12919 _refine_ls_number_restraints 73 _refine_ls_restrained_S_all 1.214 _refine_ls_R_factor_all 0.1110 _refine_ls_R_factor_gt 0.0846 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+95.3723P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1882 _refine_ls_wR_factor_ref 0.1945 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9744 _reflns_number_total 12919 _reflns_threshold_expression >2\s(I) _cod_data_source_file d1dt02164h2.cif _cod_data_source_block ns238 _cod_depositor_comments 'Adding full bibliography for 7708233--7708237.cif.' _cod_database_code 7708236 _shelx_shelxl_version_number 2017/1 _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 0.497 _shelx_estimated_absorpt_t_max 0.587 _shelx_res_file ; TITL ns-238_150k_a.res in P-1 1_a_sq.res created by SHELXL-2017/1 at 22:02:19 on 20-Apr-2021 REM Old TITL NS-238_150K in P-1 REM SHELXT solution in P-1 REM R1 0.176, Rweak 0.016, Alpha 0.179, Orientation as input REM Formula found by SHELXT: C63 O12 F2 S4 Au2 CELL 0.71073 13.7418 14.3338 15.9801 75.497 82.103 67.25 ZERR 2 0.001 0.0011 0.0013 0.002 0.002 0.002 LATT 1 SFAC C H Au F N O P S UNIT 104 84 4 12 4 20 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.15 L.S. 10 PLAN 10 BOND $H FMAP 2 ACTA 51 SHEL 0.76 15 SIMU 0.01 0.02 n2 c9 c10 c11 c12 c13 SIMU 0.01 0.02 c33 c34 c35 c36 c37 c38 DFIX 1.5 c13 c1x OMIT 0 OMIT 0 1 1 OMIT 1 1 0 OMIT 9 3 7 SIZE 0.15 0.12 0.11 ABIN WGHT 0.000000 95.372299 FVAR 0.24174 C1 1 0.494580 0.665533 0.465151 11.00000 0.03608 0.04207 = 0.04691 -0.01791 0.00875 -0.02199 AFIX 43 H1 2 0.435907 0.654669 0.499040 11.00000 -1.20000 AFIX 0 C2 1 0.564238 0.685643 0.502647 11.00000 0.02727 0.03552 = 0.06147 -0.01539 0.01748 -0.01921 AFIX 43 H2 2 0.554944 0.689318 0.561910 11.00000 -1.20000 AFIX 0 C3 1 0.649890 0.700851 0.452544 11.00000 0.02851 0.03862 = 0.05984 -0.00434 -0.00038 -0.03083 C4 1 0.731537 0.724366 0.491018 11.00000 0.05121 0.04837 = 0.09491 0.01050 -0.01784 -0.02715 C6 1 0.661703 0.696424 0.367382 11.00000 0.02408 0.03999 = 0.05313 0.00968 0.01276 -0.01149 AFIX 43 H6 2 0.720693 0.705922 0.333041 11.00000 -1.20000 AFIX 0 C8 1 0.588276 0.678325 0.332516 11.00000 0.02242 0.03015 = 0.04202 -0.00617 0.00943 -0.01021 C9 1 0.599133 0.672688 0.239672 11.00000 0.03448 0.02920 = 0.04502 -0.00301 0.02495 -0.00941 C10 1 0.686223 0.599617 0.208053 11.00000 0.05403 0.04357 = 0.05623 0.00629 0.03121 0.00337 AFIX 43 H10 2 0.742893 0.555384 0.244324 11.00000 -1.20000 AFIX 0 C11 1 0.526110 0.731536 0.105649 11.00000 0.03751 0.03355 = 0.04297 -0.01232 0.01442 -0.02322 AFIX 43 H11 2 0.470701 0.779458 0.069524 11.00000 -1.20000 AFIX 0 C12 1 0.609661 0.658692 0.070760 11.00000 0.05215 0.03500 = 0.04720 -0.01267 0.02358 -0.01734 AFIX 43 H12 2 0.611139 0.655431 0.011927 11.00000 -1.20000 AFIX 0 C13 1 0.689975 0.591560 0.122529 11.00000 0.05974 0.04207 = 0.05550 0.00071 0.03648 -0.00342 C15 1 0.410783 0.425889 0.236627 11.00000 0.04077 0.02997 = 0.02531 -0.00613 0.00481 -0.02280 C16 1 0.515736 0.387591 0.259273 11.00000 0.05255 0.03272 = 0.04078 -0.01261 0.00081 -0.01342 AFIX 43 H16 2 0.544561 0.431751 0.273677 11.00000 -1.20000 AFIX 0 C17 1 0.577641 0.284736 0.260617 11.00000 0.08072 0.04540 = 0.04500 -0.02220 -0.00033 0.00641 AFIX 43 H17 2 0.649467 0.258297 0.275279 11.00000 -1.20000 AFIX 0 C18 1 0.534626 0.220087 0.240485 11.00000 0.07847 0.04191 = 0.04138 -0.01260 0.01062 -0.01138 AFIX 43 H18 2 0.576080 0.148780 0.243890 11.00000 -1.20000 AFIX 0 C19 1 0.435005 0.258491 0.216383 11.00000 0.13247 0.04144 = 0.06919 -0.02662 0.03068 -0.05218 AFIX 43 H19 2 0.407727 0.214413 0.199917 11.00000 -1.20000 AFIX 0 C20 1 0.369757 0.361472 0.214663 11.00000 0.05920 0.04209 = 0.07326 -0.02319 0.00746 -0.02986 AFIX 43 H20 2 0.298511 0.386863 0.198711 11.00000 -1.20000 AFIX 0 C21 1 0.316436 0.637722 0.133205 11.00000 0.02675 0.03662 = 0.03243 -0.00551 0.00604 -0.01384 C22 1 0.371661 0.598683 0.062691 11.00000 0.04868 0.03096 = 0.03119 -0.00291 0.00567 -0.01930 AFIX 43 H22 2 0.414270 0.527160 0.069771 11.00000 -1.20000 AFIX 0 C23 1 0.364717 0.664608 -0.019064 11.00000 0.05050 0.05132 = 0.02724 -0.00792 0.00278 -0.02419 AFIX 43 H23 2 0.402816 0.638049 -0.067589 11.00000 -1.20000 AFIX 0 C24 1 0.302315 0.768445 -0.029077 11.00000 0.05126 0.04902 = 0.04355 0.00597 -0.00596 -0.02899 AFIX 43 H24 2 0.298272 0.813262 -0.084559 11.00000 -1.20000 AFIX 0 C25 1 0.246360 0.807285 0.040074 11.00000 0.04109 0.03822 = 0.05353 -0.00085 -0.00447 -0.01847 AFIX 43 H25 2 0.203104 0.878689 0.032378 11.00000 -1.20000 AFIX 0 C26 1 0.252744 0.740843 0.123830 11.00000 0.03914 0.04547 = 0.03627 -0.00782 -0.01002 -0.01104 AFIX 43 H26 2 0.213829 0.767198 0.172198 11.00000 -1.20000 AFIX 0 C27 1 0.200939 0.558455 0.281687 11.00000 0.04373 0.03434 = 0.04872 -0.01706 0.01255 -0.02579 C28 1 0.178525 0.540271 0.370239 11.00000 0.04068 0.03297 = 0.04247 -0.01029 0.00741 -0.02042 AFIX 43 H28 2 0.229419 0.532723 0.408592 11.00000 -1.20000 AFIX 0 C29 1 0.082888 0.533069 0.403006 11.00000 0.03927 0.06324 = 0.04877 -0.01853 0.03211 -0.03728 AFIX 43 H29 2 0.068487 0.520652 0.463802 11.00000 -1.20000 AFIX 0 C30 1 0.007690 0.543712 0.348392 11.00000 0.05014 0.08498 = 0.08610 -0.02146 0.01330 -0.04743 AFIX 43 H30 2 -0.058740 0.539796 0.370521 11.00000 -1.20000 AFIX 0 C31 1 0.032156 0.559987 0.261855 11.00000 0.06116 0.17359 = 0.07476 -0.04625 0.01180 -0.08042 AFIX 43 H31 2 -0.017517 0.564603 0.223646 11.00000 -1.20000 AFIX 0 C32 1 0.125156 0.569946 0.227739 11.00000 0.04719 0.11783 = 0.04088 -0.02218 0.00666 -0.04027 AFIX 43 H32 2 0.137653 0.584809 0.166769 11.00000 -1.20000 AFIX 0 C33 1 0.119969 0.842278 0.337584 11.00000 0.04819 0.04208 = 0.05188 -0.01348 -0.00610 -0.01264 AFIX 43 H33 2 0.174886 0.797877 0.375488 11.00000 -1.20000 AFIX 0 C34 1 0.124371 0.934388 0.286227 11.00000 0.03882 0.04818 = 0.04300 -0.01305 -0.00323 -0.01617 C35 1 0.040429 0.998855 0.233678 11.00000 0.03874 0.06126 = 0.06007 0.00225 -0.00184 -0.02040 AFIX 43 H35 2 0.042092 1.062514 0.198721 11.00000 -1.20000 AFIX 0 C36 1 -0.047133 0.970987 0.231590 11.00000 0.04131 0.07117 = 0.06960 0.00486 -0.00706 -0.02094 AFIX 43 H36 2 -0.103563 1.014857 0.194967 11.00000 -1.20000 AFIX 0 C37 1 -0.049289 0.880818 0.282594 11.00000 0.04540 0.06011 = 0.06703 -0.00881 -0.00081 -0.02022 AFIX 43 H37 2 -0.108810 0.862226 0.283717 11.00000 -1.20000 AFIX 0 C38 1 0.034536 0.816284 0.332670 11.00000 0.04729 0.04744 = 0.06471 -0.01232 -0.00005 -0.02221 AFIX 43 H38 2 0.033707 0.751270 0.365174 11.00000 -1.20000 AFIX 0 C39 1 0.214407 1.092343 0.222749 11.00000 0.03381 0.04310 = 0.03939 -0.01338 -0.00117 -0.00986 C40 1 0.263709 1.107644 0.142751 11.00000 0.05245 0.04758 = 0.07318 -0.00549 0.01067 -0.02252 AFIX 43 H40 2 0.312296 1.049938 0.121093 11.00000 -1.20000 AFIX 0 C41 1 0.242702 1.207751 0.093072 11.00000 0.09959 0.07078 = 0.09501 -0.00427 0.02992 -0.05020 AFIX 43 H41 2 0.277435 1.217451 0.037750 11.00000 -1.20000 AFIX 0 C42 1 0.173627 1.291444 0.122302 11.00000 0.08603 0.05598 = 0.08983 0.00637 0.00613 -0.04469 AFIX 43 H42 2 0.160976 1.359115 0.087858 11.00000 -1.20000 AFIX 0 C43 1 0.123520 1.278858 0.199238 11.00000 0.10346 0.03653 = 0.08756 -0.01403 -0.02087 0.00253 AFIX 43 H43 2 0.075147 1.337579 0.219691 11.00000 -1.20000 AFIX 0 C44 1 0.142078 1.178688 0.250351 11.00000 0.10299 0.05080 = 0.05717 -0.01198 0.00649 0.01864 AFIX 43 H44 2 0.104498 1.170226 0.304469 11.00000 -1.20000 AFIX 0 C45 1 0.254648 0.967810 0.395742 11.00000 0.05112 0.03720 = 0.03583 -0.01416 -0.00254 -0.00750 C46 1 0.168815 0.990639 0.453298 11.00000 0.06555 0.05320 = 0.04002 -0.02144 -0.00070 -0.01200 AFIX 43 H46 2 0.101285 1.001573 0.435655 11.00000 -1.20000 AFIX 0 C47 1 0.178614 0.997982 0.535815 11.00000 0.08144 0.07291 = 0.04531 -0.02431 0.00300 -0.02680 AFIX 43 H47 2 0.118582 1.013807 0.574665 11.00000 -1.20000 AFIX 0 C48 1 0.274737 0.982381 0.560769 11.00000 0.11487 0.06084 = 0.04331 -0.02495 -0.00884 -0.01135 AFIX 43 H48 2 0.281793 0.986981 0.617762 11.00000 -1.20000 AFIX 0 C49 1 0.362799 0.959928 0.505300 11.00000 0.09799 0.06258 = 0.07978 -0.02494 -0.02213 -0.01895 AFIX 43 H49 2 0.429603 0.950186 0.523648 11.00000 -1.20000 AFIX 0 C50 1 0.352766 0.951499 0.420543 11.00000 0.05413 0.07805 = 0.05698 -0.03026 -0.00941 0.00021 AFIX 43 H50 2 0.412744 0.934898 0.381723 11.00000 -1.20000 AFIX 0 C51 1 0.144306 0.710921 0.621185 11.00000 0.10427 0.07731 = 0.07773 0.01233 -0.02165 -0.03156 C52 1 0.594156 0.992570 0.095759 11.00000 0.05922 0.04333 = 0.05571 -0.02757 0.01966 -0.03450 AU1 3 0.406211 0.616096 0.322935 11.00000 0.03300 0.02939 = 0.03153 -0.01116 0.00818 -0.01851 AU2 3 0.385324 0.846546 0.236221 11.00000 0.02878 0.03414 = 0.03603 -0.01490 0.00491 -0.00892 F4 4 0.536071 0.941991 0.080076 11.00000 0.14241 0.09098 = 0.06086 -0.00962 -0.01675 -0.08883 F5 4 0.665610 0.993359 0.030340 11.00000 0.10445 0.08091 = 0.04866 -0.02547 0.03647 -0.05049 F6 4 0.527385 1.089682 0.090304 11.00000 0.07149 0.06001 = 0.05511 -0.01410 -0.00398 -0.02678 N1 5 0.505461 0.660310 0.380853 11.00000 0.02500 0.02901 = 0.03123 -0.00828 0.01212 -0.00501 N2 5 0.520693 0.736782 0.188569 11.00000 0.02941 0.02651 = 0.04137 -0.01202 0.01697 -0.02016 O1 6 0.195060 0.534099 0.581861 11.00000 0.07401 0.05525 = 0.10199 -0.00086 -0.00735 -0.05263 O2 6 0.260359 0.658780 0.487390 11.00000 0.05963 0.06695 = 0.04132 -0.00389 0.00389 -0.02882 O3 6 0.333156 0.571567 0.627590 11.00000 0.04057 0.07248 = 0.05161 0.00091 -0.00614 -0.03796 O4 6 0.706168 0.736720 0.569432 11.00000 0.07748 0.09911 = 0.08237 0.01497 -0.02656 -0.06766 O5 6 0.563215 0.947965 0.258386 11.00000 0.06672 0.07777 = 0.04641 -0.01926 0.02202 -0.03732 O6 6 0.813904 0.723969 0.453105 11.00000 0.04366 0.07595 = 0.11843 -0.03099 0.00447 -0.03524 O9 6 0.711773 0.997892 0.201302 11.00000 0.05288 0.04497 = 0.07005 -0.01310 -0.01430 -0.01990 O10 6 0.714764 0.831510 0.190490 11.00000 0.09832 0.03309 = 0.07904 -0.01003 0.02313 -0.02666 P1 7 0.329749 0.558342 0.242931 11.00000 0.03158 0.02931 = 0.02951 -0.01054 0.00752 -0.01818 P2 7 0.241109 0.962838 0.285898 11.00000 0.03706 0.03437 = 0.03506 -0.01374 0.00153 -0.00244 S1 8 0.243103 0.608097 0.574880 11.00000 0.03144 0.03518 = 0.04428 -0.00756 0.00758 -0.02097 S2 8 0.652831 0.935519 0.198867 11.00000 0.05568 0.04166 = 0.04665 -0.01599 0.01243 -0.02337 PART 1 C14B 1 0.810804 0.520605 0.104428 10.50000 0.05281 O2X 6 0.790287 0.476229 0.049499 10.50000 0.05941 O1X 6 0.899222 0.504931 0.129242 10.50000 0.06119 C7A 1 0.877855 0.397444 0.023185 10.50000 0.08496 AFIX 133 H7A1 2 0.936158 0.422305 0.004326 10.50000 -1.50000 H7A2 2 0.859383 0.377279 -0.024914 10.50000 -1.50000 H7A3 2 0.899511 0.337426 0.071667 10.50000 -1.50000 AFIX 0 PART 2 C1X 1 0.755890 0.504344 0.077533 10.50000 0.03059 O7A 6 0.803415 0.418454 0.136542 10.50000 0.04228 C7B 1 0.884234 0.328089 0.111081 10.50000 0.06009 AFIX 133 H7B1 2 0.852037 0.279623 0.106041 10.50000 -1.50000 H7B2 2 0.937746 0.294123 0.154830 10.50000 -1.50000 H7B3 2 0.917525 0.349466 0.055172 10.50000 -1.50000 AFIX 0 O8B 6 0.778108 0.509437 -0.000403 10.50000 0.03796 PART 3 C5A 1 0.894328 0.724330 0.519193 10.30000 0.03188 AFIX 133 H5A1 2 0.871804 0.793734 0.530962 10.30000 -1.50000 H5A2 2 0.966096 0.705178 0.492779 10.30000 -1.50000 H5A3 2 0.893367 0.674296 0.573514 10.30000 -1.50000 AFIX 0 PART 4 C5B 1 0.784113 0.754190 0.603501 10.70000 0.07016 AFIX 133 H5B1 2 0.852951 0.700484 0.594897 10.70000 -1.50000 H5B2 2 0.768467 0.752011 0.665514 10.70000 -1.50000 H5B3 2 0.785732 0.822360 0.574048 10.70000 -1.50000 AFIX 0 PART 5 F1A 4 0.143723 0.683782 0.708197 10.40000 0.09268 F2A 4 0.208624 0.785186 0.606857 10.40000 0.09484 F3A 4 0.077699 0.782538 0.581930 10.40000 0.09414 PART 6 F1B 4 0.099411 0.664515 0.694057 10.60000 0.09707 F2B 4 0.174318 0.773104 0.641984 10.60000 0.09907 F3B 4 0.056140 0.750373 0.570813 10.60000 0.08686 PART 0 HKLF 4 REM ns-238_150k_a.res in P-1 REM R1 = 0.0846 for 9744 Fo > 4sig(Fo) and 0.1110 for all 12919 data REM 677 parameters refined using 73 restraints END WGHT 0.0000 95.7140 REM Highest difference peak 4.898, deepest hole -6.539, 1-sigma level 0.248 Q1 1 0.7632 0.9179 0.1045 11.00000 0.05 4.90 Q2 1 0.7944 0.6691 0.1881 11.00000 0.05 3.72 Q3 1 0.4396 0.6218 0.3476 11.00000 0.05 3.17 Q4 1 0.4242 0.8593 0.2618 11.00000 0.05 3.09 Q5 1 -0.0008 0.5314 0.4465 11.00000 0.05 2.78 Q6 1 -0.0257 0.7708 0.3545 11.00000 0.05 2.38 Q7 1 0.3409 0.6019 0.2824 11.00000 0.05 1.52 Q8 1 -0.0456 1.0007 0.2701 11.00000 0.05 1.40 Q9 1 0.2458 0.8599 -0.0078 11.00000 0.05 1.38 Q10 1 0.8588 0.7101 0.2017 11.00000 0.05 1.36 ; _shelx_res_checksum 9539 _shelx_hkl_file ; -2 0 0 79.39 6.10 2 0 0 93.89 5.10 2 0 0 92.29 6.10 -3 0 0 824.82 26.80 3 0 0 882.71 24.60 3 0 0 863.81 26.10 -4 0 0 1731.03 49.80 4 0 0 1735.23 48.10 4 0 0 1746.73 46.40 -5 0 0 2282.17 64.69 -5 0 0 2251.17 61.99 5 0 0 2260.27 59.79 5 0 0 2262.27 61.89 -6 0 0 1178.18 38.00 -6 0 0 1201.78 42.00 6 0 0 1224.08 38.60 6 0 0 1177.78 36.10 -7 0 0 119.59 15.80 -7 0 0 110.39 12.90 7 0 0 98.49 10.80 7 0 0 82.09 11.00 -8 0 0 422.16 22.10 -8 0 0 400.26 26.10 8 0 0 399.26 21.50 8 0 0 421.16 19.90 -9 0 0 639.64 35.00 -9 0 0 616.64 28.70 9 0 0 644.74 26.40 -10 0 0 349.77 29.00 -10 0 0 366.16 23.90 10 0 0 374.46 21.50 10 0 0 383.96 23.10 -11 0 0 363.56 25.70 -11 0 0 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1.71 0.00 -14 -2 3 2.22 0.00 -10 -2 3 -2.34 0.00 -9 -2 3 -3.30 0.00 -15 -1 3 -1.43 0.00 -10 -1 3 -3.04 0.00 -9 -1 3 -1.79 0.00 -8 -1 3 -1.44 0.00 -16 0 3 -2.68 0.00 -9 0 3 -0.62 0.00 -8 0 3 -2.72 0.00 -7 0 3 -5.90 0.00 -6 0 3 -7.33 0.00 -2 0 3 -3.15 0.00 -1 0 3 7.92 0.00 -10 1 3 -1.88 0.00 -8 1 3 -4.86 0.00 -7 1 3 -5.03 0.00 -6 1 3 -0.62 0.00 0 1 3 39.68 0.00 -15 2 3 -0.71 0.00 -5 2 3 21.85 0.00 -7 8 3 0.97 0.00 -8 12 3 1.71 0.00 -12 -15 4 -2.12 0.00 -16 -7 4 1.45 0.00 -16 -6 4 -0.96 0.00 -15 -6 4 -0.65 0.00 -16 -5 4 1.00 0.00 -14 -5 4 2.52 0.00 -16 -4 4 2.14 0.00 -15 -4 4 1.53 0.00 -14 -4 4 0.29 0.00 -13 -4 4 -0.33 0.00 -12 -4 4 0.07 0.00 -16 -3 4 -0.41 0.00 -15 -3 4 -1.16 0.00 -14 -3 4 -1.10 0.00 -13 -3 4 0.34 0.00 -12 -3 4 2.10 0.00 -11 -3 4 2.65 0.00 -16 -2 4 1.15 0.00 -15 -2 4 1.29 0.00 -14 -2 4 2.01 0.00 -13 -2 4 3.02 0.00 -12 -2 4 2.79 0.00 -11 -2 4 0.61 0.00 -10 -2 4 -2.17 0.00 -16 -1 4 0.53 0.00 -15 -1 4 -0.64 0.00 -14 -1 4 -0.83 0.00 -13 -1 4 -0.84 0.00 -12 -1 4 -2.15 0.00 -11 -1 4 -4.33 0.00 -10 -1 4 -5.22 0.00 -9 -1 4 -3.76 0.00 -16 0 4 -2.65 0.00 -15 0 4 -3.24 0.00 -14 0 4 -2.43 0.00 -13 0 4 -2.06 0.00 -12 0 4 -3.05 0.00 -11 0 4 -3.80 0.00 -10 0 4 -2.43 0.00 -9 0 4 0.13 0.00 -8 0 4 0.96 0.00 -15 1 4 -0.14 0.00 -14 1 4 0.51 0.00 -13 1 4 -0.50 0.00 -12 1 4 -2.29 0.00 -11 1 4 -2.59 0.00 -10 1 4 -1.09 0.00 -9 1 4 -0.20 0.00 -8 1 4 -1.78 0.00 -7 1 4 -4.04 0.00 -2 1 4 21.77 0.00 -15 2 4 0.39 0.00 -14 2 4 -0.25 0.00 -13 2 4 -1.72 0.00 -12 2 4 -2.38 0.00 -11 2 4 -1.26 0.00 -10 2 4 0.40 0.00 -9 2 4 0.91 0.00 -8 2 4 0.94 0.00 -7 2 4 3.36 0.00 -14 3 4 -0.14 0.00 -9 3 4 4.58 0.00 -8 3 4 5.73 0.00 10 3 4 0.45 0.00 -14 4 4 1.65 0.00 -9 4 4 4.94 0.00 -16 -7 5 2.10 0.00 -16 -6 5 -1.19 0.00 -16 -5 5 -0.67 0.00 -15 -5 5 0.38 0.00 -14 -5 5 0.99 0.00 -16 -4 5 2.00 0.00 -15 -4 5 2.06 0.00 -14 -4 5 1.28 0.00 -13 -4 5 0.62 0.00 -16 -3 5 -0.07 0.00 -15 -3 5 -0.83 0.00 -14 -3 5 -1.18 0.00 -13 -3 5 -0.24 0.00 -12 -3 5 1.42 0.00 -16 -2 5 0.50 0.00 -15 -2 5 0.61 0.00 -14 -2 5 1.25 0.00 -13 -2 5 2.60 0.00 -12 -2 5 3.25 0.00 -11 -2 5 1.78 0.00 -16 -1 5 1.19 0.00 -15 -1 5 0.12 0.00 -14 -1 5 -0.18 0.00 -13 -1 5 0.06 0.00 -12 -1 5 -0.93 0.00 -11 -1 5 -3.73 0.00 -10 -1 5 -6.23 0.00 -15 0 5 -3.24 0.00 -14 0 5 -2.87 0.00 -13 0 5 -2.28 0.00 -12 0 5 -3.25 0.00 -11 0 5 -4.91 0.00 -10 0 5 -4.49 0.00 -9 0 5 -1.14 0.00 -15 1 5 -0.99 0.00 -14 1 5 0.15 0.00 -13 1 5 -0.05 0.00 -12 1 5 -1.74 0.00 -11 1 5 -2.64 0.00 -10 1 5 -1.01 0.00 -9 1 5 1.54 0.00 -8 1 5 1.79 0.00 -15 2 5 0.81 0.00 -14 2 5 0.94 0.00 -13 2 5 -0.26 0.00 -12 2 5 -1.53 0.00 -11 2 5 -1.16 0.00 -10 2 5 0.61 0.00 -9 2 5 1.72 0.00 -8 2 5 1.30 0.00 -14 3 5 0.26 0.00 -13 3 5 -0.01 0.00 -12 3 5 0.34 0.00 -11 3 5 1.64 0.00 -10 3 5 3.09 0.00 -9 3 5 3.89 0.00 -8 3 5 4.53 0.00 -14 4 5 1.41 0.00 -13 4 5 1.37 0.00 -12 4 5 1.80 0.00 -11 4 5 2.89 0.00 -10 4 5 4.14 0.00 -9 4 5 4.87 0.00 -8 4 5 4.80 0.00 -7 4 5 3.94 0.00 -13 5 5 0.23 0.00 -11 5 5 1.89 0.00 -9 5 5 2.62 0.00 -12 7 5 0.54 0.00 12 7 5 -4.09 0.00 -14 -8 6 1.14 0.00 -16 -6 6 -0.63 0.00 -16 -5 6 -2.15 0.00 -15 -5 6 -1.82 0.00 -16 -4 6 1.01 0.00 -15 -4 6 1.50 0.00 -14 -4 6 1.38 0.00 -16 -3 6 0.51 0.00 -15 -3 6 0.01 0.00 -14 -3 6 -0.53 0.00 -13 -3 6 -0.19 0.00 -16 -2 6 0.29 0.00 -15 -2 6 0.29 0.00 -14 -2 6 0.57 0.00 -13 -2 6 1.77 0.00 -12 -2 6 3.01 0.00 -15 -1 6 0.64 0.00 -14 -1 6 0.21 0.00 -13 -1 6 0.68 0.00 -12 -1 6 0.49 0.00 -11 -1 6 -1.91 0.00 -15 0 6 -2.65 0.00 -14 0 6 -2.82 0.00 -13 0 6 -2.05 0.00 -12 0 6 -2.54 0.00 -11 0 6 -4.68 0.00 -10 0 6 -5.84 0.00 -15 1 6 -1.71 0.00 -14 1 6 -0.59 0.00 -13 1 6 0.07 0.00 -12 1 6 -1.02 0.00 -11 1 6 -2.41 0.00 -10 1 6 -1.47 0.00 -14 2 6 1.40 0.00 -13 2 6 0.99 0.00 -12 2 6 -0.29 0.00 -11 2 6 -0.63 0.00 -10 2 6 0.84 0.00 -9 2 6 2.56 0.00 -14 3 6 0.63 0.00 -13 3 6 0.47 0.00 -12 3 6 0.35 0.00 -11 3 6 1.03 0.00 -10 3 6 2.30 0.00 -9 3 6 3.26 0.00 -8 3 6 3.75 0.00 -14 4 6 1.14 0.00 -13 4 6 1.10 0.00 -12 4 6 1.21 0.00 -11 4 6 1.94 0.00 -10 4 6 3.18 0.00 -9 4 6 4.27 0.00 -8 4 6 4.59 0.00 -13 5 6 0.26 0.00 -12 5 6 0.21 0.00 -11 5 6 1.11 0.00 -10 5 6 2.36 0.00 -9 5 6 2.72 0.00 -8 5 6 1.44 0.00 -12 6 6 0.03 0.00 -11 6 6 0.79 0.00 -10 6 6 0.83 0.00 -9 6 6 -0.60 0.00 -12 7 6 0.26 0.00 -15 -4 7 -0.02 0.00 -15 -3 7 0.49 0.00 -14 -3 7 0.16 0.00 -15 -2 7 0.47 0.00 -14 -2 7 0.43 0.00 -13 -2 7 1.10 0.00 -15 -1 7 1.11 0.00 -14 -1 7 0.52 0.00 -13 -1 7 0.89 0.00 -12 -1 7 1.42 0.00 -15 0 7 -1.70 0.00 -14 0 7 -2.44 0.00 -13 0 7 -1.73 0.00 -12 0 7 -1.48 0.00 -11 0 7 -3.26 0.00 -14 1 7 -1.39 0.00 -13 1 7 -0.18 0.00 -12 1 7 -0.30 0.00 -11 1 7 -1.67 0.00 -14 2 7 1.13 0.00 -13 2 7 1.65 0.00 -12 2 7 0.97 0.00 -11 2 7 0.26 0.00 -10 2 7 1.03 0.00 -14 3 7 0.74 0.00 -13 3 7 1.05 0.00 -12 3 7 0.87 0.00 -11 3 7 0.95 0.00 -10 3 7 1.69 0.00 -13 4 7 1.01 0.00 -12 4 7 0.96 0.00 -11 4 7 1.21 0.00 -10 4 7 2.07 0.00 -9 4 7 3.23 0.00 -13 5 7 0.33 0.00 -12 5 7 -0.03 0.00 -11 5 7 0.37 0.00 -10 5 7 1.46 0.00 -9 5 7 2.25 0.00 -12 6 7 -0.28 0.00 -11 6 7 0.10 0.00 -10 6 7 0.36 0.00 -9 6 7 -0.44 0.00 -12 7 7 -0.01 0.00 -11 7 7 0.12 0.00 -10 7 7 -0.55 0.00 -9 7 7 -2.16 0.00 -11 8 7 -0.13 0.00 -10 8 7 -0.75 0.00 10 8 7 -3.48 0.00 -9 -8 8 0.67 0.00 -14 -6 8 -0.90 0.00 -15 -4 8 -1.61 0.00 -15 -3 8 0.05 0.00 -14 -3 8 0.16 0.00 -15 -2 8 0.57 0.00 -14 -2 8 0.58 0.00 -15 -1 8 1.57 0.00 -14 -1 8 0.99 0.00 -13 -1 8 1.00 0.00 -14 0 8 -1.68 0.00 -13 0 8 -1.42 0.00 -12 0 8 -0.67 0.00 -14 1 8 -1.95 0.00 -13 1 8 -0.76 0.00 -12 1 8 0.06 0.00 -11 1 8 -0.68 0.00 -14 2 8 0.40 0.00 -13 2 8 1.55 0.00 -12 2 8 1.83 0.00 -11 2 8 1.27 0.00 -13 3 8 1.41 0.00 -12 3 8 1.58 0.00 -11 3 8 1.33 0.00 -10 3 8 1.39 0.00 -13 4 8 1.04 0.00 -12 4 8 1.06 0.00 -11 4 8 0.90 0.00 -10 4 8 1.15 0.00 8 4 8 -1.60 0.00 -12 5 8 -0.02 0.00 -11 5 8 -0.10 0.00 -10 5 8 0.53 0.00 -12 6 8 -0.39 0.00 -11 6 8 -0.50 0.00 -10 6 8 -0.32 0.00 -9 6 8 -0.67 0.00 -11 7 8 -0.25 0.00 -10 7 8 -0.57 0.00 -9 7 8 -1.61 0.00 -11 8 8 -0.01 0.00 -10 8 8 -0.01 0.00 -9 8 8 -0.77 0.00 -10 9 8 0.49 0.00 -9 10 8 0.29 0.00 -11 -6 9 0.28 0.00 -13 -5 9 -2.37 0.00 -14 -2 9 0.40 0.00 -14 -1 9 1.43 0.00 -14 0 9 -0.57 0.00 -13 0 9 -0.94 0.00 -14 1 9 -1.95 0.00 -13 1 9 -1.38 0.00 -12 1 9 -0.16 0.00 -13 2 9 0.83 0.00 -12 2 9 1.95 0.00 -13 3 9 1.35 0.00 -12 3 9 2.09 0.00 -11 3 9 1.92 0.00 -13 4 9 1.05 0.00 -12 4 9 1.36 0.00 -11 4 9 1.02 0.00 -12 5 9 0.16 0.00 -11 5 9 -0.18 0.00 -10 5 9 -0.08 0.00 -11 6 9 -0.80 0.00 -10 6 9 -0.91 0.00 -11 7 9 -0.57 0.00 -10 7 9 -0.82 0.00 -10 8 9 0.43 0.00 10 8 9 -2.02 0.00 -8 -6 10 0.44 0.00 -10 -5 10 0.82 0.00 -12 -4 10 -0.27 0.00 -14 -1 10 1.35 0.00 -14 0 10 0.52 0.00 -13 1 10 -1.65 0.00 -13 2 10 -0.06 0.00 -13 3 10 0.93 0.00 -12 3 10 2.11 0.00 -12 4 10 1.58 0.00 -12 5 10 0.41 0.00 -11 5 10 0.09 0.00 -11 6 10 -0.79 0.00 -10 8 10 0.44 0.00 -7 -5 11 1.68 0.00 -9 -4 11 1.24 0.00 -12 -2 11 0.10 0.00 -4 2 11 1.40 0.00 -12 4 11 1.52 0.00 -11 6 11 -0.58 0.00 -9 6 11 -1.45 0.00 -9 9 11 2.52 0.00 -4 10 11 3.23 0.00 -5 -11 12 -0.53 0.00 -11 -9 12 0.47 0.00 -12 2 12 -0.22 0.00 -10 6 12 -0.50 0.00 -9 7 12 -1.49 0.00 -4 9 12 0.84 0.00 1 16 12 -0.14 0.00 -5 -2 13 -0.37 0.00 -6 -1 13 -1.21 0.00 -7 0 13 -3.17 0.00 -8 2 13 1.91 0.00 -6 4 13 1.96 0.00 -7 5 13 0.00 0.00 -8 6 13 -1.47 0.00 -3 8 13 0.81 0.00 -8 -8 14 -0.12 0.00 -2 -1 14 -1.22 0.00 -4 1 14 3.96 0.00 -4 2 14 2.95 0.00 -4 3 14 1.84 0.00 -5 4 14 2.14 0.00 -4 4 14 1.68 0.00 -2 6 14 -0.15 0.00 -8 7 14 -1.76 0.00 -5 -6 16 0.83 0.00 -7 -5 16 1.13 0.00 -6 6 16 -2.25 0.00 0 13 16 1.48 0.00 -5 -4 17 0.50 0.00 -8 -1 17 -1.87 0.00 -5 6 17 -2.43 0.00 -6 7 17 -2.09 0.00 -2 11 17 -0.63 0.00 2 -4 18 -0.94 0.00 -4 -2 18 -0.38 0.00 -6 0 18 -0.59 0.00 -4 8 18 0.92 0.00 -1 10 18 1.73 0.00 -2 0 19 -0.56 0.00 -3 1 19 0.34 0.00 -3 2 19 1.56 0.00 -3 4 19 0.05 0.00 -3 5 19 -0.04 0.00 0 8 19 1.79 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 80720) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.000 0.000 -0.000 167 39 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.609 0 1 0 1.578 -3 -1 1 4.842 -3 0 1 5.066 -1 0 1 2.125 0 0 1 1.318 -6 -1 2 9.819 -2 -1 2 4.319 -6 0 2 10.171 -5 0 2 8.608 -4 0 2 7.080 -3 0 2 5.611 -5 1 2 9.180 -4 1 2 7.640 -2 0 3 5.215 -1 0 3 4.338 0 1 3 3.929 -2 1 4 6.517 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL ns-238_150k_a.res in P-1 CELL 13.7418 14.3338 15.9801 75.50 82.10 67.25 SPGR P-1 # Solvent Accessible Volume = 167 # Electrons Found in S.A.V. = 39 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.047 0.121 0.001 ! 11.26 eA-3 C102 0.919 0.695 0.058 ! 8.90 eA-3 Q103 0.987 0.550 0.437 ! 8.01 eA-3 Q104 0.778 0.910 0.096 ! 7.42 eA-3 Q105 0.970 0.765 0.364 ! 6.02 eA-3 Q106 0.797 0.674 0.190 ! 5.77 eA-3 Q107 0.412 0.863 0.264 ! 4.60 eA-3 Q108 0.432 0.606 0.360 ! 4.57 eA-3 Q109 0.832 0.937 0.126 ! 4.36 eA-3 C110 0.939 0.787 0.091 ! 3.81 eA-3 Q111 0.859 0.705 0.204 ! 3.52 eA-3 Q112 0.997 0.689 0.466 ! 2.95 eA-3 C113 1.000 1.000-0.000 ! 2.93 eA-3 Q114 0.439 0.574 0.314 ! 2.66 eA-3 C115 0.952 0.840 0.063 ! 2.62 eA-3 Q116 0.343 0.881 0.234 ! 2.57 eA-3 Q117 0.406 0.643 0.282 ! 2.50 eA-3 Q118 0.432 0.379 0.406 ! 2.49 eA-3 Q119 0.815 0.024 0.001 ! 2.35 eA-3 Q120 0.434 0.533 0.437 ! 2.29 eA-3 Q121 0.376 0.889 0.203 ! 2.28 eA-3 Q122 0.300 0.894 0.189 ! 2.20 eA-3 Q123 0.814 0.798 0.105 ! 2.15 eA-3 Q124 0.744 0.153 0.007 ! 2.12 eA-3 Q125 0.313 0.309 0.047 ! 2.10 eA-3 Q126 0.215 0.754 0.065 ! 2.08 eA-3 C127 0.924 0.801 0.048 ! 2.06 eA-3 Q128 0.969 0.295 0.442 ! 2.05 eA-3 Q129 0.795 0.229 0.344 ! 2.04 eA-3 Q130 0.363 0.073 0.156 ! 2.03 eA-3 Q131 0.812 0.496 0.030 ! 2.02 eA-3 Q132 0.933 0.560 0.137 ! 2.02 eA-3 Q133 0.842 0.189 0.105 ! 1.98 eA-3 Q134 0.942 1.008 0.271 ! 1.98 eA-3 Q135 0.825 0.885 0.406 ! 1.97 eA-3 Q136 0.250 0.995 0.023 ! 1.95 eA-3 Q137 0.923 0.948 0.450 ! 1.94 eA-3 Q138 0.313 0.668 0.297 ! 1.91 eA-3 Q139 0.172 0.471 0.311 ! 1.89 eA-3 Q140 0.338 0.375 0.014 ! 1.83 eA-3 Q141 0.373 0.279 0.095 ! 1.82 eA-3 Q142 0.375 0.605 0.344 ! 1.79 eA-3 Q143 0.012 0.545 0.102 ! 1.79 eA-3 Q144 0.910 0.487 0.365 ! 1.78 eA-3 Q145 0.828 1.000 0.111 ! 1.75 eA-3 Q146 0.438 0.690 0.268 ! 1.75 eA-3 Q147 0.935 0.252 0.450 ! 1.74 eA-3 Q148 0.826 0.457 0.263 ! 1.72 eA-3 Q149 0.329 0.676 0.266 ! 1.72 eA-3 Q150 0.309 0.381 0.233 ! 1.71 eA-3 Q151 0.376 0.761 0.296 ! 1.70 eA-3 Q152 0.910 0.203 0.453 ! 1.70 eA-3 Q153 0.345 0.097 0.390 ! 1.70 eA-3 Q154 0.639 0.014 0.261 ! 1.69 eA-3 Q155 0.496 0.814 0.221 ! 1.68 eA-3 Q156 0.375 0.076 0.346 ! 1.67 eA-3 Q157 0.809 0.517 0.271 ! 1.67 eA-3 Q158 0.748 0.638 0.108 ! 1.66 eA-3 Q159 0.652 0.434 0.078 ! 1.66 eA-3 Q160 0.373 0.407 0.358 ! 1.65 eA-3 Q161 0.643 0.016 0.192 ! 1.65 eA-3 Q162 0.845 0.878 0.186 ! 1.64 eA-3 Q163 0.720 0.874 0.016 ! 1.63 eA-3 Q164 0.331 0.625 0.279 ! 1.63 eA-3 Q165 0.340 0.347 0.263 ! 1.62 eA-3 Q166 0.034 0.555 0.062 ! 1.61 eA-3 Q167 0.474 0.174 0.019 ! 1.61 eA-3 Q168 0.231 0.533 0.151 ! 1.61 eA-3 Q169 0.065 0.081 0.143 ! 1.60 eA-3 Q170 0.304 0.827 0.234 ! 1.60 eA-3 Q171 0.345 0.271 0.305 ! 1.59 eA-3 Q172 0.276 0.987 0.432 ! 1.59 eA-3 Q173 0.424 0.126 0.021 ! 1.59 eA-3 Q174 0.421 0.133 0.486 ! 1.58 eA-3 Q175 0.420 0.123 0.330 ! 1.58 eA-3 Q176 0.435 0.229 0.013 ! 1.58 eA-3 Q177 0.708 0.812 0.423 ! 1.58 eA-3 Q178 0.643 0.812 0.310 ! 1.57 eA-3 Q179 0.374 0.407 0.293 ! 1.56 eA-3 Q180 0.533 0.983 0.409 ! 1.56 eA-3 Q181 0.012 0.808 0.141 ! 1.56 eA-3 Q182 0.169 0.374 0.057 ! 1.55 eA-3 Q183 1.000 0.387 0.050 ! 1.55 eA-3 Q184 0.787 0.470 0.094 ! 1.55 eA-3 Q185 0.417 0.954 0.267 ! 1.55 eA-3 Q186 0.705 0.683 0.033 ! 1.54 eA-3 Q187 1.003 0.710 0.112 ! 1.54 eA-3 Q188 0.904 0.307 0.140 ! 1.54 eA-3 Q189 0.757 0.422 0.142 ! 1.54 eA-3 Q190 0.316 0.265 0.357 ! 1.53 eA-3 Q191 0.848 0.249 0.296 ! 1.53 eA-3 Q192 0.505 0.251 0.380 ! 1.52 eA-3 Q193 0.936 0.250 0.374 ! 1.52 eA-3 Q194 0.236 0.169 0.043 ! 1.52 eA-3 Q195 0.231 0.876 0.307 ! 1.52 eA-3 Q196 0.403 0.457 0.358 ! 1.52 eA-3 Q197 0.609 0.547 0.048 ! 1.51 eA-3 Q198 0.499 0.451 0.104 ! 1.51 eA-3 Q199 0.362 0.657 0.323 ! 1.51 eA-3 ) ; _shelx_fab_checksum 13065 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 C1 C 0.4946(12) 0.6655(11) 0.4652(10) 0.039(3) Uani 1 1 d . . . . . H1 H 0.435907 0.654669 0.499040 0.047 Uiso 1 1 calc R U . . . C2 C 0.5642(11) 0.6856(11) 0.5026(11) 0.040(4) Uani 1 1 d . . . . . H2 H 0.554944 0.689318 0.561910 0.048 Uiso 1 1 calc R U . . . C3 C 0.6499(11) 0.7009(11) 0.4525(11) 0.038(4) Uani 1 1 d . . . . . C4 C 0.7315(17) 0.7244(15) 0.4910(17) 0.066(6) Uani 1 1 d . . . . . C6 C 0.6617(12) 0.6964(12) 0.3674(11) 0.044(4) Uani 1 1 d . . . . . H6 H 0.720693 0.705922 0.333041 0.053 Uiso 1 1 calc R U . . . C8 C 0.5883(11) 0.6783(10) 0.3325(10) 0.033(3) Uani 1 1 d . . . . . C9 C 0.5991(12) 0.6727(11) 0.2397(10) 0.041(3) Uani 1 1 d . U . . . C10 C 0.6862(16) 0.5996(13) 0.2081(12) 0.065(4) Uani 1 1 d . U . . . H10 H 0.742893 0.555384 0.244324 0.078 Uiso 1 1 calc R U . . . C11 C 0.5261(12) 0.7315(11) 0.1056(10) 0.036(3) Uani 1 1 d . U . . . H11 H 0.470701 0.779458 0.069524 0.043 Uiso 1 1 calc R U . . . C12 C 0.6097(14) 0.6587(12) 0.0708(11) 0.046(3) Uani 1 1 d . U . . . H12 H 0.611139 0.655431 0.011927 0.056 Uiso 1 1 calc R U . . . C13 C 0.6900(16) 0.5916(13) 0.1225(12) 0.063(4) Uani 1 1 d D U . . . C15 C 0.4108(12) 0.4259(10) 0.2366(8) 0.030(3) Uani 1 1 d . . . . . C16 C 0.5157(14) 0.3876(11) 0.2593(10) 0.042(4) Uani 1 1 d . . . . . H16 H 0.544561 0.431751 0.273677 0.051 Uiso 1 1 calc R U . . . C17 C 0.5776(18) 0.2847(14) 0.2606(12) 0.064(6) Uani 1 1 d . . . . . H17 H 0.649467 0.258297 0.275279 0.077 Uiso 1 1 calc R U . . . C18 C 0.5346(18) 0.2201(14) 0.2405(11) 0.058(5) Uani 1 1 d . . . . . H18 H 0.576080 0.148780 0.243890 0.070 Uiso 1 1 calc R U . . . C19 C 0.435(2) 0.2585(14) 0.2164(14) 0.076(7) Uani 1 1 d . . . . . H19 H 0.407727 0.214413 0.199917 0.091 Uiso 1 1 calc R U . . . C20 C 0.3698(16) 0.3615(13) 0.2147(12) 0.054(5) Uani 1 1 d . . . . . H20 H 0.298511 0.386863 0.198711 0.064 Uiso 1 1 calc R U . . . C21 C 0.3164(11) 0.6377(11) 0.1332(9) 0.032(3) Uani 1 1 d . . . . . C22 C 0.3717(13) 0.5987(11) 0.0627(9) 0.037(3) Uani 1 1 d . . . . . H22 H 0.414270 0.527160 0.069771 0.044 Uiso 1 1 calc R U . . . C23 C 0.3647(13) 0.6646(13) -0.0191(10) 0.042(4) Uani 1 1 d . . . . . H23 H 0.402816 0.638049 -0.067589 0.050 Uiso 1 1 calc R U . . . C24 C 0.3023(14) 0.7684(13) -0.0291(11) 0.047(4) Uani 1 1 d . . . . . H24 H 0.298272 0.813262 -0.084559 0.057 Uiso 1 1 calc R U . . . C25 C 0.2464(13) 0.8073(12) 0.0401(11) 0.045(4) Uani 1 1 d . . . . . H25 H 0.203104 0.878689 0.032378 0.053 Uiso 1 1 calc R U . . . C26 C 0.2527(13) 0.7408(12) 0.1238(10) 0.041(4) Uani 1 1 d . . . . . H26 H 0.213829 0.767198 0.172198 0.049 Uiso 1 1 calc R U . . . C27 C 0.2009(13) 0.5585(11) 0.2817(10) 0.039(4) Uani 1 1 d . . . . . C28 C 0.1785(12) 0.5403(11) 0.3702(10) 0.037(3) Uani 1 1 d . . . . . H28 H 0.229419 0.532723 0.408592 0.045 Uiso 1 1 calc R U . . . C29 C 0.0829(13) 0.5331(13) 0.4030(11) 0.047(4) Uani 1 1 d . . . . . H29 H 0.068487 0.520652 0.463802 0.056 Uiso 1 1 calc R U . . . C30 C 0.0077(16) 0.5437(17) 0.3484(15) 0.068(6) Uani 1 1 d . . . . . H30 H -0.058740 0.539796 0.370521 0.081 Uiso 1 1 calc R U . . . C31 C 0.0322(18) 0.560(2) 0.2619(16) 0.089(8) Uani 1 1 d . . . . . H31 H -0.017517 0.564603 0.223646 0.107 Uiso 1 1 calc R U . . . C32 C 0.1252(15) 0.5699(18) 0.2277(12) 0.065(6) Uani 1 1 d . . . . . H32 H 0.137653 0.584809 0.166769 0.079 Uiso 1 1 calc R U . . . C33 C 0.1200(14) 0.8423(13) 0.3376(11) 0.048(3) Uani 1 1 d . U . . . H33 H 0.174886 0.797877 0.375488 0.057 Uiso 1 1 calc R U . . . C34 C 0.1244(13) 0.9344(13) 0.2862(10) 0.043(3) Uani 1 1 d . U . . . C35 C 0.0404(14) 0.9989(15) 0.2337(12) 0.056(4) Uani 1 1 d . U . . . H35 H 0.042092 1.062514 0.198721 0.067 Uiso 1 1 calc R U . . . C36 C -0.0471(15) 0.9710(16) 0.2316(14) 0.064(4) Uani 1 1 d . U . . . H36 H -0.103563 1.014857 0.194967 0.077 Uiso 1 1 calc R U . . . C37 C -0.0493(15) 0.8808(15) 0.2826(13) 0.058(4) Uani 1 1 d . U . . . H37 H -0.108810 0.862226 0.283717 0.070 Uiso 1 1 calc R U . . . C38 C 0.0345(14) 0.8163(14) 0.3327(12) 0.052(3) Uani 1 1 d . U . . . H38 H 0.033707 0.751270 0.365174 0.062 Uiso 1 1 calc R U . . . C39 C 0.2144(12) 1.0923(12) 0.2227(10) 0.039(3) Uani 1 1 d . . . . . C40 C 0.2637(15) 1.1076(14) 0.1428(13) 0.059(5) Uani 1 1 d . . . . . H40 H 0.312296 1.049938 0.121093 0.071 Uiso 1 1 calc R U . . . C41 C 0.243(2) 1.2078(18) 0.0931(17) 0.089(8) Uani 1 1 d . . . . . H41 H 0.277435 1.217451 0.037750 0.106 Uiso 1 1 calc R U . . . C42 C 0.174(2) 1.2914(17) 0.1223(16) 0.077(7) Uani 1 1 d . . . . . H42 H 0.160976 1.359115 0.087858 0.092 Uiso 1 1 calc R U . . . C43 C 0.124(2) 1.2789(15) 0.1992(16) 0.083(8) Uani 1 1 d . . . . . H43 H 0.075147 1.337579 0.219691 0.099 Uiso 1 1 calc R U . . . C44 C 0.142(2) 1.1787(15) 0.2504(14) 0.086(8) Uani 1 1 d . . . . . H44 H 0.104498 1.170226 0.304469 0.103 Uiso 1 1 calc R U . . . C45 C 0.2546(14) 0.9678(12) 0.3957(10) 0.043(4) Uani 1 1 d . . . . . C46 C 0.1688(16) 0.9906(13) 0.4533(11) 0.054(5) Uani 1 1 d . . . . . H46 H 0.101285 1.001573 0.435655 0.065 Uiso 1 1 calc R U . . . C47 C 0.1786(19) 0.9980(16) 0.5358(13) 0.065(5) Uani 1 1 d . . . . . H47 H 0.118582 1.013807 0.574665 0.079 Uiso 1 1 calc R U . . . C48 C 0.275(2) 0.9824(16) 0.5608(13) 0.076(7) Uani 1 1 d . . . . . H48 H 0.281793 0.986981 0.617762 0.092 Uiso 1 1 calc R U . . . C49 C 0.363(2) 0.9599(17) 0.5053(16) 0.080(7) Uani 1 1 d . . . . . H49 H 0.429603 0.950186 0.523648 0.096 Uiso 1 1 calc R U . . . C50 C 0.3528(17) 0.9515(16) 0.4205(13) 0.067(6) Uani 1 1 d . . . . . H50 H 0.412744 0.934898 0.381723 0.080 Uiso 1 1 calc R U . . . C51 C 0.144(2) 0.711(2) 0.6212(17) 0.091(8) Uani 1 1 d . . . . . C52 C 0.5942(14) 0.9926(13) 0.0958(11) 0.047(4) Uani 1 1 d . . . . . Au1 Au 0.40621(4) 0.61610(4) 0.32294(3) 0.02923(14) Uani 1 1 d . . . . . Au2 Au 0.38532(5) 0.84655(4) 0.23622(4) 0.03306(15) Uani 1 1 d . . . . . F4 F 0.5361(12) 0.9420(10) 0.0801(7) 0.084(4) Uani 1 1 d . . . . . F5 F 0.6656(11) 0.9934(9) 0.0303(7) 0.075(4) Uani 1 1 d . . . . . F6 F 0.5274(9) 1.0897(8) 0.0903(7) 0.061(3) Uani 1 1 d . . . . . N1 N 0.5055(9) 0.6603(8) 0.3809(7) 0.031(3) Uani 1 1 d . . . . . N2 N 0.5207(9) 0.7368(8) 0.1886(8) 0.030(2) Uani 1 1 d . U . . . O1 O 0.1951(11) 0.5341(10) 0.5819(10) 0.071(4) Uani 1 1 d . . . . . O2 O 0.2604(10) 0.6588(10) 0.4874(8) 0.056(3) Uani 1 1 d . . . . . O3 O 0.3332(9) 0.5716(10) 0.6276(8) 0.052(3) Uani 1 1 d . . . . . O4 O 0.7062(12) 0.7367(13) 0.5694(11) 0.080(5) Uani 1 1 d . . . . . O5 O 0.5632(11) 0.9480(11) 0.2584(8) 0.062(3) Uani 1 1 d . . . . . O6 O 0.8139(11) 0.7240(11) 0.4531(11) 0.074(4) Uani 1 1 d . . . . . O9 O 0.7118(10) 0.9979(9) 0.2013(8) 0.054(3) Uani 1 1 d . . . . . O10 O 0.7148(12) 0.8315(9) 0.1905(9) 0.073(4) Uani 1 1 d . . . . . P1 P 0.3297(3) 0.5583(3) 0.2429(2) 0.0281(7) Uani 1 1 d . . . . . P2 P 0.2411(3) 0.9628(3) 0.2859(3) 0.0379(9) Uani 1 1 d . . . . . S1 S 0.2431(3) 0.6081(3) 0.5749(3) 0.0354(8) Uani 1 1 d . . . . . S2 S 0.6528(4) 0.9355(3) 0.1989(3) 0.0466(10) Uani 1 1 d . . . . . C14B C 0.811(3) 0.521(3) 0.104(2) 0.053(9) Uiso 0.5 1 d . . P A 1 O2X O 0.790(2) 0.476(2) 0.049(2) 0.059(7) Uiso 0.5 1 d . . P A 1 O1X O 0.899(2) 0.505(2) 0.1292(17) 0.061(7) Uiso 0.5 1 d . . P A 1 C7A C 0.878(4) 0.397(4) 0.023(3) 0.085(14) Uiso 0.5 1 d . . P A 1 H7A1 H 0.936158 0.422305 0.004326 0.127 Uiso 0.5 1 calc R U P A 1 H7A2 H 0.859383 0.377279 -0.024914 0.127 Uiso 0.5 1 calc R U P A 1 H7A3 H 0.899511 0.337426 0.071667 0.127 Uiso 0.5 1 calc R U P A 1 C1X C 0.756(2) 0.5043(19) 0.0775(18) 0.031(6) Uiso 0.5 1 d D . P A 2 O7A O 0.8034(17) 0.4185(16) 0.1365(14) 0.042(5) Uiso 0.5 1 d . . P A 2 C7B C 0.884(3) 0.328(3) 0.111(3) 0.060(10) Uiso 0.5 1 d . . P A 2 H7B1 H 0.852037 0.279623 0.106041 0.090 Uiso 0.5 1 calc R U P A 2 H7B2 H 0.937746 0.294123 0.154830 0.090 Uiso 0.5 1 calc R U P A 2 H7B3 H 0.917525 0.349466 0.055172 0.090 Uiso 0.5 1 calc R U P A 2 O8B O 0.7781(17) 0.5094(16) -0.0004(15) 0.038(5) Uiso 0.5 1 d . . P A 2 C5A C 0.894(4) 0.724(3) 0.519(3) 0.032(10) Uiso 0.3 1 d . . P B 3 H5A1 H 0.871804 0.793734 0.530962 0.048 Uiso 0.3 1 calc R U P B 3 H5A2 H 0.966096 0.705178 0.492779 0.048 Uiso 0.3 1 calc R U P B 3 H5A3 H 0.893367 0.674296 0.573514 0.048 Uiso 0.3 1 calc R U P B 3 C5B C 0.784(3) 0.754(2) 0.604(2) 0.070(8) Uiso 0.7 1 d . . P C 4 H5B1 H 0.852951 0.700484 0.594897 0.105 Uiso 0.7 1 calc R U P C 4 H5B2 H 0.768467 0.752011 0.665514 0.105 Uiso 0.7 1 calc R U P C 4 H5B3 H 0.785732 0.822360 0.574048 0.105 Uiso 0.7 1 calc R U P C 4 F1A F 0.144(3) 0.684(3) 0.708(3) 0.093(11) Uiso 0.4 1 d . . P D 5 F2A F 0.209(3) 0.785(3) 0.607(3) 0.095(13) Uiso 0.4 1 d . . P D 5 F3A F 0.078(3) 0.783(3) 0.582(3) 0.094(12) Uiso 0.4 1 d . . P D 5 F1B F 0.099(2) 0.665(2) 0.6941(18) 0.097(8) Uiso 0.6 1 d . . P D 6 F2B F 0.174(2) 0.773(2) 0.642(2) 0.099(9) Uiso 0.6 1 d . . P D 6 F3B F 0.056(2) 0.750(2) 0.5708(17) 0.087(7) Uiso 0.6 1 d . . P D 6 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 C1 0.036(9) 0.042(8) 0.047(9) -0.018(7) 0.009(7) -0.022(7) C2 0.027(8) 0.036(7) 0.061(10) -0.015(7) 0.017(7) -0.019(6) C3 0.029(8) 0.039(8) 0.060(10) -0.004(7) 0.000(7) -0.031(7) C4 0.051(12) 0.048(11) 0.095(17) 0.011(11) -0.018(12) -0.027(9) C6 0.024(8) 0.040(8) 0.053(10) 0.010(7) 0.013(7) -0.011(6) C8 0.022(7) 0.030(7) 0.042(8) -0.006(6) 0.009(6) -0.010(6) C9 0.034(6) 0.029(5) 0.045(6) -0.003(5) 0.025(5) -0.009(5) C10 0.054(7) 0.044(6) 0.056(7) 0.006(6) 0.031(6) 0.003(6) C11 0.038(6) 0.034(5) 0.043(6) -0.012(5) 0.014(5) -0.023(5) C12 0.052(7) 0.035(6) 0.047(6) -0.013(5) 0.024(6) -0.017(5) C13 0.060(7) 0.042(6) 0.056(7) 0.001(6) 0.036(6) -0.003(6) C15 0.041(8) 0.030(7) 0.025(7) -0.006(5) 0.005(6) -0.023(6) C16 0.053(10) 0.033(7) 0.041(9) -0.013(6) 0.001(7) -0.013(7) C17 0.081(15) 0.045(10) 0.045(10) -0.022(8) 0.000(10) 0.006(10) C18 0.078(15) 0.042(10) 0.041(10) -0.013(8) 0.011(10) -0.011(10) C19 0.13(2) 0.041(10) 0.069(14) -0.027(10) 0.031(14) -0.052(13) C20 0.059(12) 0.042(9) 0.073(13) -0.023(9) 0.007(10) -0.030(9) C21 0.027(7) 0.037(7) 0.032(7) -0.006(6) 0.006(6) -0.014(6) C22 0.049(10) 0.031(7) 0.031(8) -0.003(6) 0.006(7) -0.019(7) C23 0.051(10) 0.051(9) 0.027(7) -0.008(7) 0.003(7) -0.024(8) C24 0.051(11) 0.049(9) 0.044(9) 0.006(7) -0.006(8) -0.029(8) C25 0.041(10) 0.038(8) 0.054(10) -0.001(7) -0.004(8) -0.018(7) C26 0.039(9) 0.045(9) 0.036(8) -0.008(7) -0.010(7) -0.011(7) C27 0.044(9) 0.034(7) 0.049(9) -0.017(7) 0.013(7) -0.026(7) C28 0.041(9) 0.033(7) 0.042(9) -0.010(6) 0.007(7) -0.020(7) C29 0.039(10) 0.063(10) 0.049(10) -0.019(8) 0.032(8) -0.037(8) C30 0.050(12) 0.085(15) 0.086(16) -0.021(12) 0.013(11) -0.047(11) C31 0.061(15) 0.17(3) 0.075(16) -0.046(17) 0.012(12) -0.080(17) C32 0.047(12) 0.118(18) 0.041(10) -0.022(11) 0.007(8) -0.040(12) C33 0.048(7) 0.042(6) 0.052(7) -0.013(5) -0.006(6) -0.013(5) C34 0.039(6) 0.048(6) 0.043(6) -0.013(5) -0.003(5) -0.016(5) C35 0.039(7) 0.061(7) 0.060(7) 0.002(6) -0.002(6) -0.020(6) C36 0.041(7) 0.071(7) 0.070(8) 0.005(7) -0.007(6) -0.021(6) C37 0.045(7) 0.060(7) 0.067(8) -0.009(6) -0.001(6) -0.020(6) C38 0.047(7) 0.047(6) 0.065(7) -0.012(6) 0.000(6) -0.022(6) C39 0.034(9) 0.043(8) 0.039(8) -0.013(7) -0.001(7) -0.010(7) C40 0.052(12) 0.048(10) 0.073(13) -0.005(9) 0.011(10) -0.023(9) C41 0.10(2) 0.071(15) 0.095(19) -0.004(13) 0.030(15) -0.050(15) C42 0.086(17) 0.056(13) 0.090(17) 0.006(12) 0.006(14) -0.045(13) C43 0.10(2) 0.037(10) 0.088(18) -0.014(11) -0.021(15) 0.003(11) C44 0.103(19) 0.051(12) 0.057(13) -0.012(10) 0.006(12) 0.019(12) C45 0.051(10) 0.037(8) 0.036(8) -0.014(7) -0.003(7) -0.007(7) C46 0.066(13) 0.053(10) 0.040(9) -0.021(8) -0.001(9) -0.012(9) C47 0.081(16) 0.073(13) 0.045(11) -0.024(10) 0.003(10) -0.027(12) C48 0.11(2) 0.061(12) 0.043(11) -0.025(10) -0.009(12) -0.011(13) C49 0.098(19) 0.063(13) 0.080(16) -0.025(12) -0.022(14) -0.019(13) C50 0.054(13) 0.078(14) 0.057(12) -0.030(11) -0.009(10) 0.000(10) C51 0.10(2) 0.077(17) 0.078(17) 0.012(13) -0.022(16) -0.032(16) C52 0.059(11) 0.043(9) 0.056(10) -0.028(8) 0.020(8) -0.034(8) Au1 0.0330(3) 0.0294(3) 0.0315(3) -0.0112(2) 0.0082(2) -0.0185(2) Au2 0.0288(3) 0.0341(3) 0.0360(3) -0.0149(2) 0.0049(2) -0.0089(2) F4 0.142(13) 0.091(9) 0.061(7) -0.010(6) -0.017(8) -0.089(9) F5 0.104(10) 0.081(8) 0.049(6) -0.025(6) 0.036(6) -0.050(7) F6 0.071(8) 0.060(6) 0.055(6) -0.014(5) -0.004(5) -0.027(6) N1 0.025(6) 0.029(6) 0.031(6) -0.008(5) 0.012(5) -0.005(5) N2 0.029(5) 0.027(4) 0.041(5) -0.012(4) 0.017(4) -0.020(4) O1 0.074(10) 0.055(8) 0.102(11) -0.001(7) -0.007(8) -0.053(7) O2 0.060(8) 0.067(8) 0.041(7) -0.004(6) 0.004(6) -0.029(7) O3 0.041(7) 0.072(8) 0.052(7) 0.001(6) -0.006(5) -0.038(6) O4 0.077(11) 0.099(12) 0.082(11) 0.015(9) -0.027(9) -0.068(10) O5 0.067(9) 0.078(9) 0.046(7) -0.019(6) 0.022(6) -0.037(7) O6 0.044(8) 0.076(9) 0.118(13) -0.031(9) 0.004(8) -0.035(7) O9 0.053(8) 0.045(6) 0.070(8) -0.013(6) -0.014(6) -0.020(6) O10 0.098(12) 0.033(6) 0.079(10) -0.010(6) 0.023(8) -0.027(7) P1 0.0316(19) 0.0293(17) 0.0295(18) -0.0105(14) 0.0075(14) -0.0182(15) P2 0.037(2) 0.0344(19) 0.035(2) -0.0137(16) 0.0015(17) -0.0024(16) S1 0.031(2) 0.0352(18) 0.044(2) -0.0076(15) 0.0076(16) -0.0210(15) S2 0.056(3) 0.042(2) 0.047(2) -0.0160(18) 0.012(2) -0.023(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' 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 C2 C1 N1 122.2(14) . . ? C2 C1 H1 118.9 . . ? N1 C1 H1 118.9 . . ? C1 C2 C3 118.4(16) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C6 C3 C2 120.2(14) . . ? C6 C3 C4 118.8(15) . . ? C2 C3 C4 121.0(17) . . ? O6 C4 O4 124(2) . . ? O6 C4 C3 122(2) . . ? O4 C4 C3 112.9(18) . . ? C8 C6 C3 119.0(13) . . ? C8 C6 H6 120.5 . . ? C3 C6 H6 120.5 . . ? C6 C8 N1 121.8(14) . . ? C6 C8 C9 120.3(13) . . ? N1 C8 C9 117.9(13) . . ? N2 C9 C10 120.7(16) . . ? N2 C9 C8 118.3(13) . . ? C10 C9 C8 120.9(16) . . ? C9 C10 C13 119.3(19) . . ? C9 C10 H10 120.3 . . ? C13 C10 H10 120.3 . . ? N2 C11 C12 122.1(16) . . ? N2 C11 H11 118.9 . . ? C12 C11 H11 118.9 . . ? C13 C12 C11 118.6(16) . . ? C13 C12 H12 120.7 . . ? C11 C12 H12 120.7 . . ? C12 C13 C10 119.2(16) . . ? C12 C13 C1X 108.2(19) . . ? C10 C13 C1X 130.9(19) . . ? C12 C13 C14B 134.0(19) . . ? C10 C13 C14B 104(2) . . ? C20 C15 C16 119.9(14) . . ? C20 C15 P1 121.8(13) . . ? C16 C15 P1 118.2(10) . . ? C17 C16 C15 119.5(16) . . ? C17 C16 H16 120.2 . . ? C15 C16 H16 120.2 . . ? C16 C17 C18 120(2) . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C19 C18 C17 119.9(18) . . ? C19 C18 H18 120.1 . . ? C17 C18 H18 120.1 . . ? C18 C19 C20 121.9(19) . . ? C18 C19 H19 119.0 . . ? C20 C19 H19 119.0 . . ? C15 C20 C19 118.7(19) . . ? C15 C20 H20 120.6 . . ? C19 C20 H20 120.6 . . ? C26 C21 C22 120.8(13) . . ? C26 C21 P1 116.9(11) . . ? C22 C21 P1 122.2(11) . . ? C21 C22 C23 119.9(14) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 119.8(15) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C25 C24 C23 120.6(15) . . ? C25 C24 H24 119.7 . . ? C23 C24 H24 119.7 . . ? C24 C25 C26 120.1(15) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 118.7(15) . . ? C21 C26 H26 120.6 . . ? C25 C26 H26 120.6 . . ? C32 C27 C28 118.4(15) . . ? C32 C27 P1 122.9(13) . . ? C28 C27 P1 118.6(12) . . ? C29 C28 C27 120.5(16) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C28 C29 C30 120.8(16) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.6 . . ? C31 C30 C29 117.7(17) . . ? C31 C30 H30 121.2 . . ? C29 C30 H30 121.2 . . ? C32 C31 C30 123(2) . . ? C32 C31 H31 118.7 . . ? C30 C31 H31 118.7 . . ? C31 C32 C27 120.0(18) . . ? C31 C32 H32 120.0 . . ? C27 C32 H32 120.0 . . ? C38 C33 C34 118.9(16) . . ? C38 C33 H33 120.6 . . ? C34 C33 H33 120.6 . . ? C33 C34 C35 118.7(16) . . ? C33 C34 P2 118.7(13) . . ? C35 C34 P2 122.5(13) . . ? C34 C35 C36 121.0(17) . . ? C34 C35 H35 119.5 . . ? C36 C35 H35 119.5 . . ? C37 C36 C35 118.9(18) . . ? C37 C36 H36 120.5 . . ? C35 C36 H36 120.5 . . ? C36 C37 C38 119.9(18) . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? C33 C38 C37 122.4(17) . . ? C33 C38 H38 118.8 . . ? C37 C38 H38 118.8 . . ? C40 C39 C44 117.7(17) . . ? C40 C39 P2 119.8(13) . . ? C44 C39 P2 122.4(14) . . ? C39 C40 C41 120.1(19) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C42 C41 C40 121(2) . . ? C42 C41 H41 119.4 . . ? C40 C41 H41 119.4 . . ? C43 C42 C41 120(2) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? C42 C43 C44 120(2) . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C39 C44 C43 121(2) . . ? C39 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C50 C45 C46 119.8(16) . . ? C50 C45 P2 118.6(14) . . ? C46 C45 P2 121.6(14) . . ? C47 C46 C45 122(2) . . ? C47 C46 H46 119.2 . . ? C45 C46 H46 119.2 . . ? C48 C47 C46 119(2) . . ? C48 C47 H47 120.4 . . ? C46 C47 H47 120.4 . . ? C47 C48 C49 121(2) . . ? C47 C48 H48 119.3 . . ? C49 C48 H48 119.3 . . ? C48 C49 C50 119(2) . . ? C48 C49 H49 120.3 . . ? C50 C49 H49 120.3 . . ? C45 C50 C49 119(2) . . ? C45 C50 H50 120.6 . . ? C49 C50 H50 120.6 . . ? F3A C51 F1A 124(4) . . ? F2B C51 F1B 108(3) . . ? F2B C51 F3B 118(3) . . ? F1B C51 F3B 96(3) . . ? F3A C51 F2A 86(3) . . ? F1A C51 F2A 98(3) . . ? F3A C51 S1 125(3) . . ? F2B C51 S1 117(3) . . ? F1A C51 S1 110(2) . . ? F1B C51 S1 107.3(19) . . ? F3B C51 S1 107(2) . . ? F2A C51 S1 98(2) . . ? F6 C52 F5 106.9(14) . . ? F6 C52 F4 104.8(15) . . ? F5 C52 F4 107.4(13) . . ? F6 C52 S2 112.8(11) . . ? F5 C52 S2 112.7(13) . . ? F4 C52 S2 111.7(11) . . ? N1 Au1 P1 168.2(3) . . ? N1 Au1 Au2 69.4(3) . . ? P1 Au1 Au2 110.12(9) . . ? N2 Au2 P2 179.5(4) . . ? N2 Au2 Au1 67.7(3) . . ? P2 Au2 Au1 112.27(11) . . ? C1 N1 C8 118.4(13) . . ? C1 N1 Au1 123.2(9) . . ? C8 N1 Au1 118.3(10) . . ? C9 N2 C11 120.0(13) . . ? C9 N2 Au2 121.3(10) . . ? C11 N2 Au2 118.7(10) . . ? C4 O4 C5B 111(2) . . ? C4 O6 C5A 110(2) . . ? C27 P1 C15 106.3(6) . . ? C27 P1 C21 106.9(7) . . ? C15 P1 C21 108.0(6) . . ? C27 P1 Au1 115.5(5) . . ? C15 P1 Au1 110.1(5) . . ? C21 P1 Au1 109.7(5) . . ? C39 P2 C34 106.9(8) . . ? C39 P2 C45 106.0(7) . . ? C34 P2 C45 107.1(8) . . ? C39 P2 Au2 112.5(5) . . ? C34 P2 Au2 112.3(5) . . ? C45 P2 Au2 111.7(6) . . ? O1 S1 O2 114.3(8) . . ? O1 S1 O3 114.0(8) . . ? O2 S1 O3 113.8(7) . . ? O1 S1 C51 104.5(11) . . ? O2 S1 C51 103.9(10) . . ? O3 S1 C51 104.8(11) . . ? O9 S2 O5 114.8(8) . . ? O9 S2 O10 115.3(9) . . ? O5 S2 O10 116.0(8) . . ? O9 S2 C52 102.6(7) . . ? O5 S2 C52 103.0(8) . . ? O10 S2 C52 102.2(8) . . ? O1X C14B O2X 127(4) . . ? O1X C14B C13 137(3) . . ? O2X C14B C13 96(3) . . ? C14B O2X C7A 114(3) . . ? O2X C7A H7A1 109.5 . . ? O2X C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? O2X C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? O8B C1X O7A 122(2) . . ? O8B C1X C13 128(2) . . ? O7A C1X C13 110(2) . . ? C1X O7A C7B 121(2) . . ? O7A C7B H7B1 109.5 . . ? O7A C7B H7B2 109.5 . . ? H7B1 C7B H7B2 109.5 . . ? O7A C7B H7B3 109.5 . . ? H7B1 C7B H7B3 109.5 . . ? H7B2 C7B H7B3 109.5 . . ? O6 C5A H5A1 109.5 . . ? O6 C5A H5A2 109.5 . . ? H5A1 C5A H5A2 109.5 . . ? O6 C5A H5A3 109.5 . . ? H5A1 C5A H5A3 109.5 . . ? H5A2 C5A H5A3 109.5 . . ? O4 C5B H5B1 109.5 . . ? O4 C5B H5B2 109.5 . . ? H5B1 C5B H5B2 109.5 . . ? O4 C5B H5B3 109.5 . . ? H5B1 C5B H5B3 109.5 . . ? H5B2 C5B H5B3 109.5 . . ? 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 C1 C2 1.35(2) . ? C1 N1 1.352(19) . ? C1 H1 0.9500 . ? C2 C3 1.388(19) . ? C2 H2 0.9500 . ? C3 C6 1.36(2) . ? C3 C4 1.53(2) . ? C4 O6 1.21(2) . ? C4 O4 1.29(3) . ? C6 C8 1.35(2) . ? C6 H6 0.9500 . ? C8 N1 1.358(17) . ? C8 C9 1.49(2) . ? C9 N2 1.33(2) . ? C9 C10 1.38(2) . ? C10 C13 1.39(3) . ? C10 H10 0.9500 . ? C11 N2 1.336(18) . ? C11 C12 1.38(2) . ? C11 H11 0.9500 . ? C12 C13 1.36(3) . ? C12 H12 0.9500 . ? C13 C1X 1.515(18) . ? C13 C14B 1.61(4) . ? C15 C20 1.383(19) . ? C15 C16 1.39(2) . ? C15 P1 1.812(14) . ? C16 C17 1.38(2) . ? C16 H16 0.9500 . ? C17 C18 1.39(3) . ? C17 H17 0.9500 . ? C18 C19 1.33(3) . ? C18 H18 0.9500 . ? C19 C20 1.40(3) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C26 1.38(2) . ? C21 C22 1.38(2) . ? C21 P1 1.825(14) . ? C22 C23 1.40(2) . ? C22 H22 0.9500 . ? C23 C24 1.38(2) . ? C23 H23 0.9500 . ? C24 C25 1.37(2) . ? C24 H24 0.9500 . ? C25 C26 1.43(2) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C32 1.38(2) . ? C27 C28 1.39(2) . ? C27 P1 1.793(15) . ? C28 C29 1.379(19) . ? C28 H28 0.9500 . ? C29 C30 1.38(3) . ? C29 H29 0.9500 . ? C30 C31 1.36(3) . ? C30 H30 0.9500 . ? C31 C32 1.36(3) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.38(2) . ? C33 C34 1.39(2) . ? C33 H33 0.9500 . ? C34 C35 1.39(2) . ? C34 P2 1.801(16) . ? C35 C36 1.41(2) . ? C35 H35 0.9500 . ? C36 C37 1.35(3) . ? C36 H36 0.9500 . ? C37 C38 1.37(2) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.37(2) . ? C39 C44 1.38(2) . ? C39 P2 1.799(16) . ? C40 C41 1.39(3) . ? C40 H40 0.9500 . ? C41 C42 1.36(3) . ? C41 H41 0.9500 . ? C42 C43 1.33(3) . ? C42 H42 0.9500 . ? C43 C44 1.41(3) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C50 1.37(3) . ? C45 C46 1.38(2) . ? C45 P2 1.812(16) . ? C46 C47 1.38(2) . ? C46 H46 0.9500 . ? C47 C48 1.35(3) . ? C47 H47 0.9500 . ? C48 C49 1.38(3) . ? C48 H48 0.9500 . ? C49 C50 1.42(3) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 F3A 1.18(4) . ? C51 F2B 1.24(4) . ? C51 F1A 1.35(4) . ? C51 F1B 1.38(4) . ? C51 F3B 1.39(4) . ? C51 F2A 1.59(5) . ? C51 S1 1.81(3) . ? C52 F6 1.327(19) . ? C52 F5 1.333(18) . ? C52 F4 1.349(17) . ? C52 S2 1.793(19) . ? Au1 N1 2.104(12) . ? Au1 P1 2.235(3) . ? Au1 Au2 3.1618(8) . ? Au2 N2 2.113(11) . ? Au2 P2 2.239(4) . ? O1 S1 1.427(11) . ? O2 S1 1.439(12) . ? O3 S1 1.442(11) . ? O4 C5B 1.39(3) . ? O5 S2 1.430(13) . ? O6 C5A 1.63(5) . ? O9 S2 1.429(12) . ? O10 S2 1.433(13) . ? C14B O1X 1.25(4) . ? C14B O2X 1.32(4) . ? O2X C7A 1.40(5) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? C1X O8B 1.23(4) . ? C1X O7A 1.34(3) . ? O7A C7B 1.45(4) . ? C7B H7B1 0.9800 . ? C7B H7B2 0.9800 . ? C7B H7B3 0.9800 . ? C5A H5A1 0.9800 . ? C5A H5A2 0.9800 . ? C5A H5A3 0.9800 . ? C5B H5B1 0.9800 . ? C5B H5B2 0.9800 . ? C5B H5B3 0.9800 . ?