#------------------------------------------------------------------------------ #$Date: 2018-09-17 02:00:05 +0300 (Mon, 17 Sep 2018) $ #$Revision: 211028 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047558.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_7047558 loop_ _publ_author_name 'Ko\ 2\s(I)' _cod_data_source_file c8dt03022g2.cif _cod_data_source_block 6 _cod_original_cell_volume 4448.1(12) _cod_database_code 7047558 _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. ; _shelxl_version_number 2013-4 _shelx_res_file ; TITL Compound X CELL 0.71073 10.9280 24.3060 19.2240 90.000 119.412 90.000 ZERR 4.00 0.0017 0.0048 0.0017 0.013 0.008 0.015 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B N F SB AU DISP C 0.00330 0.00160 DISP H 0.00000 0.00000 DISP B 0.00130 0.00070 DISP N 0.00610 0.00330 DISP F 0.01710 0.01030 DISP Sb -0.58660 1.54610 DISP Au -2.01330 8.80220 UNIT 172 236 4 16 16 4 4 MERG 2 OMIT -3.00 180.00 OMIT 0 2 0 OMIT 1 0 0 OMIT -1 1 4 OMIT -1 0 4 OMIT -1 3 4 OMIT -1 1 5 OMIT 0 2 1 OMIT -1 0 6 OMIT -1 2 5 OMIT -1 4 5 RIGU EADP N4 N3 EADP C19 C18 EADP C32 C32A EADP C33 C33A EADP C34 C34A EADP C35 C35A EADP C36 C36A EADP C37 C37A EADP C38 C38A EADP C39 C39A EADP C40 C40A EADP C41 C41A EADP C42 C42A EADP C43 C43A ISOR 0.005 F1 F2 ISOR 0.01 C34 C35 C36 C34A C35A C36A C38 C41 C38A C41A ISOR 0.01 C39 C40 C42 C43 C39A C40A C42A C43A C37 C37A C32 C32A OMIT -8 0 6 OMIT -2 0 6 OMIT -2 3 8 OMIT -11 12 5 OMIT -2 1 8 OMIT -1 4 6 OMIT -2 4 8 OMIT -2 0 8 OMIT -2 2 7 OMIT 2 15 16 OMIT -2 1 10 OMIT -1 1 3 OMIT -2 2 9 OMIT -4 0 2 OMIT 3 21 2 OMIT -2 1 9 OMIT -3 6 22 OMIT -1 11 8 OMIT 7 25 0 OMIT -1 21 8 OMIT -1 2 7 OMIT -1 2 6 OMIT -1 1 8 OMIT -1 2 3 OMIT -2 5 9 OMIT -2 4 6 OMIT -2 2 8 FMAP 2 PLAN 20 ACTA BOND $H LIST 4 L.S. 28 WGHT 0.077500 40.668198 FVAR 0.62071 0.75519 AU1 7 0.967421 0.403343 0.324798 11.00000 0.01258 0.05502 = 0.02506 0.00815 0.00697 -0.00005 SB1 6 1.229154 0.410475 0.363192 11.00000 0.01441 0.06527 = 0.02638 -0.00936 0.00875 -0.00653 C15 1 1.185396 0.343474 0.543608 11.00000 0.03369 0.08145 = 0.04071 0.00398 0.02162 0.00545 AFIX 3 H15A 2 1.127901 0.372794 0.509967 11.00000 -1.20000 H15B 2 1.199777 0.348464 0.596637 11.00000 -1.20000 H15C 2 1.139423 0.308904 0.522736 11.00000 -1.20000 AFIX 0 N1 4 1.172305 0.433000 0.231263 11.00000 0.01457 0.05603 = 0.03529 -0.00209 0.01362 -0.00881 C8 1 1.149790 0.489609 0.198231 11.00000 0.03298 0.05276 = 0.04985 0.00048 0.02866 -0.00569 C1 1 1.235635 0.336641 0.308810 11.00000 0.01683 0.05723 = 0.02375 -0.00244 0.00684 -0.00303 C7 1 1.175272 0.391394 0.191597 11.00000 0.02611 0.05873 = 0.02857 -0.00020 0.01533 -0.00645 AFIX 3 H7 2 1.157659 0.395145 0.139327 11.00000 -1.20000 AFIX 0 C20 1 0.664995 0.441335 0.156223 11.00000 0.01866 0.03501 = 0.02531 0.00719 0.00664 -0.00100 C25 1 0.661014 0.498563 0.156145 11.00000 0.01846 0.03331 = 0.03338 0.00700 0.01045 0.00326 C21 1 0.679758 0.411684 0.099661 11.00000 0.02440 0.03629 = 0.03366 0.00194 0.01046 -0.00135 C24 1 0.676074 0.525682 0.096580 11.00000 0.02958 0.03475 = 0.03327 0.00746 0.01059 -0.00189 AFIX 3 H24 2 0.675384 0.563932 0.095080 11.00000 -1.20000 AFIX 0 N2 4 1.295425 0.338342 0.461270 11.00000 0.01557 0.08334 = 0.02870 0.00071 0.00935 0.00316 C18 1 0.522862 0.393917 0.207723 11.00000 0.00863 0.03539 = 0.03985 0.01435 0.00887 0.00207 AFIX 3 H18 2 0.434534 0.401707 0.164903 11.00000 -1.20000 AFIX 0 C31 1 0.795965 0.550992 0.282813 11.00000 0.03654 0.08403 = 0.05843 -0.03236 0.01130 -0.00198 AFIX 3 H31A 2 0.862235 0.521320 0.298043 11.00000 -1.20000 H31B 2 0.792794 0.564203 0.328963 11.00000 -1.20000 H31C 2 0.824296 0.580310 0.260342 11.00000 -1.20000 AFIX 0 C22 1 0.692719 0.440065 0.042223 11.00000 0.03322 0.04052 = 0.03870 -0.00191 0.01891 -0.00440 AFIX 3 H22 2 0.702018 0.420876 0.003224 11.00000 -1.20000 AFIX 0 N3 4 0.651498 0.411608 0.216993 11.00000 0.00587 0.03460 = 0.03359 0.01406 0.00596 -0.00001 C30 1 0.547112 0.578194 0.187245 11.00000 0.05100 0.03987 = 0.05628 0.01225 0.03400 0.01610 AFIX 3 H30A 2 0.588912 0.608114 0.173715 11.00000 -1.20000 H30B 2 0.523040 0.590224 0.226564 11.00000 -1.20000 H30C 2 0.463832 0.566174 0.140284 11.00000 -1.20000 AFIX 0 C9 1 1.294193 0.519055 0.243210 11.00000 0.03774 0.05949 = 0.09677 -0.00045 0.03511 -0.00507 AFIX 3 H9A 2 1.324370 0.519914 0.299270 11.00000 -1.20000 H9B 2 1.285634 0.555984 0.223640 11.00000 -1.20000 H9C 2 1.361952 0.499415 0.234720 11.00000 -1.20000 AFIX 0 C12 1 1.301480 0.292168 0.433911 11.00000 0.01955 0.07953 = 0.03177 0.00711 0.00882 0.00595 AFIX 3 H12 2 1.325800 0.261087 0.466211 11.00000 -1.20000 AFIX 0 C11 1 1.090891 0.493009 0.109929 11.00000 0.07174 0.06959 = 0.05808 0.00489 0.04048 0.00247 AFIX 3 H11A 2 1.155830 0.476610 0.095959 11.00000 -1.20000 H11B 2 1.076011 0.530828 0.093389 11.00000 -1.20000 H11C 2 1.003148 0.473600 0.083649 11.00000 -1.20000 AFIX 0 C29 1 0.650613 0.531220 0.220568 11.00000 0.02393 0.03702 = 0.03612 0.00190 0.01049 0.00398 AFIX 3 H29 2 0.617456 0.505980 0.247518 11.00000 -1.20000 AFIX 0 C23 1 0.692018 0.497587 0.041145 11.00000 0.03006 0.04487 = 0.03269 0.00752 0.01107 -0.00376 AFIX 3 H23 2 0.702248 0.516225 0.002055 11.00000 -1.20000 AFIX 0 C14 1 1.416692 0.298298 0.599815 11.00000 0.06986 0.16020 = 0.03919 0.01760 0.02011 0.04638 AFIX 3 H14A 2 1.362210 0.265368 0.590386 11.00000 -1.20000 H14B 2 1.454523 0.309328 0.654527 11.00000 -1.20000 H14C 2 1.492173 0.291428 0.588937 11.00000 -1.20000 AFIX 0 C6 1 1.270337 0.287745 0.351646 11.00000 0.02150 0.06199 = 0.03227 0.00700 0.00974 0.00308 C5 1 1.273633 0.239802 0.315060 11.00000 0.04339 0.06539 = 0.03877 0.00295 0.01411 0.00628 AFIX 3 H5 2 1.294114 0.206583 0.342550 11.00000 -1.20000 AFIX 0 C13 1 1.325009 0.344271 0.545408 11.00000 0.01855 0.11336 = 0.02519 -0.00136 0.00731 0.00485 C2 1 1.206297 0.338126 0.229953 11.00000 0.01651 0.05607 = 0.02802 -0.00271 0.00982 -0.00935 C10 1 1.052009 0.518090 0.221630 11.00000 0.03087 0.07856 = 0.04188 -0.00360 0.01948 0.00079 AFIX 3 H10A 2 0.963271 0.499350 0.198050 11.00000 -1.20000 H10B 2 1.037980 0.555450 0.203040 11.00000 -1.20000 H10C 2 1.093202 0.517740 0.278711 11.00000 -1.20000 AFIX 0 C26 1 0.685509 0.349112 0.100606 11.00000 0.04140 0.03201 = 0.04090 -0.00229 0.01139 -0.00337 AFIX 3 H26 2 0.654499 0.336012 0.137656 11.00000 -1.20000 AFIX 0 C28 1 0.836431 0.329741 0.132225 11.00000 0.04823 0.04885 = 0.07144 -0.02337 0.00361 0.00760 AFIX 3 H28A 2 0.863531 0.335601 0.092255 11.00000 -1.20000 H28B 2 0.842811 0.291261 0.144795 11.00000 -1.20000 H28C 2 0.897871 0.350101 0.179465 11.00000 -1.20000 AFIX 0 C27 1 0.587788 0.323981 0.018637 11.00000 0.04416 0.05275 = 0.05667 -0.01636 0.01158 -0.00837 AFIX 3 H27A 2 0.615678 0.336121 -0.019053 11.00000 -1.20000 H27B 2 0.493216 0.335661 0.001287 11.00000 -1.20000 H27C 2 0.592737 0.284571 0.022217 11.00000 -1.20000 AFIX 0 C16 1 1.391908 0.401100 0.573265 11.00000 0.06891 0.14346 = 0.04112 -0.02473 0.03297 -0.03433 AFIX 3 H16A 2 1.485780 0.400500 0.581245 11.00000 -1.20000 H16B 2 1.394598 0.410420 0.622525 11.00000 -1.20000 H16C 2 1.337398 0.428010 0.533385 11.00000 -1.20000 AFIX 0 F4 5 0.253973 0.103803 0.540958 11.00000 0.07049 0.05972 = 0.03570 0.00658 0.00846 0.02779 PART 1 F2 5 0.192646 0.193365 0.515299 11.00000 0.15330 0.07138 = 0.08529 -0.00381 0.05791 0.02630 F1 5 0.185363 0.142586 0.421449 11.00000 0.13969 0.08491 = 0.06863 0.01222 0.05564 0.04479 PART 0 C3 1 1.213117 0.289160 0.193889 11.00000 0.02861 0.06452 = 0.02984 -0.00364 0.01185 -0.00666 AFIX 3 H3 2 1.195567 0.289180 0.141399 11.00000 -1.20000 AFIX 0 C17 1 0.757322 0.394743 0.286838 11.00000 0.01197 0.04082 = 0.03064 0.01374 0.00927 0.00356 C4 1 1.245683 0.241433 0.235534 11.00000 0.05083 0.06602 = 0.04130 -0.00187 0.01728 -0.00647 AFIX 3 H4 2 1.249353 0.208973 0.211014 11.00000 -1.20000 AFIX 0 B1 3 0.174028 0.142591 0.486668 11.00000 0.06207 0.04755 = 0.03969 0.00721 0.01536 0.02884 F3 5 0.040106 0.132023 0.472176 11.00000 0.07832 0.13690 = 0.20884 0.08030 0.04922 0.04459 N4 4 0.696191 0.365481 0.320772 21.00000 0.00587 0.03460 = 0.03359 0.01406 0.00596 -0.00001 C19 1 0.550535 0.364222 0.271748 21.00000 0.00863 0.03539 = 0.03985 0.01435 0.00887 0.00207 AFIX 43 H19 2 0.485884 0.346195 0.281912 21.00000 -1.20000 AFIX 0 PART 1 SAME 0.04 0.01 C32A > C43A C32 1 0.768476 0.342005 0.401761 21.00000 0.02506 0.04280 = 0.03930 0.01625 0.01431 0.00306 C33 1 0.787498 0.372516 0.467881 21.00000 0.02666 0.06000 = 0.04179 0.01143 0.01585 0.00028 C34 1 0.858169 0.345398 0.541072 21.00000 0.04123 0.06037 = 0.04570 0.01408 0.02200 0.00207 AFIX 43 H34 2 0.875686 0.363940 0.587380 21.00000 -1.20000 AFIX 0 C35 1 0.902482 0.291964 0.546350 21.00000 0.04090 0.06308 = 0.05322 0.01446 0.02251 0.00214 AFIX 43 H35 2 0.947922 0.274856 0.595996 21.00000 -1.20000 AFIX 0 C36 1 0.881417 0.263767 0.480928 21.00000 0.03787 0.05241 = 0.05140 0.01999 0.02003 0.00620 AFIX 43 H36 2 0.914797 0.227898 0.487020 21.00000 -1.20000 AFIX 0 C37 1 0.810695 0.286698 0.403738 21.00000 0.03562 0.04696 = 0.05070 0.01730 0.01978 0.00730 C38 1 0.740908 0.430471 0.463774 21.00000 0.04026 0.05897 = 0.05375 0.00878 0.02457 0.00199 AFIX 13 H38 2 0.677389 0.438598 0.407263 21.00000 -1.20000 AFIX 0 C39 1 0.660851 0.441792 0.506760 21.00000 0.04941 0.08568 = 0.07184 -0.00172 0.03570 -0.00173 AFIX 33 H39A 2 0.635018 0.479953 0.501025 21.00000 -1.50000 H39B 2 0.718490 0.433195 0.562359 21.00000 -1.50000 H39C 2 0.577626 0.419500 0.484505 21.00000 -1.50000 AFIX 0 C40 1 0.865160 0.468723 0.491084 21.00000 0.05069 0.07508 = 0.10028 -0.00298 0.04309 -0.00552 AFIX 33 H40A 2 0.834431 0.506092 0.487971 21.00000 -1.50000 H40B 2 0.906356 0.464142 0.457372 21.00000 -1.50000 H40C 2 0.933628 0.460237 0.545256 21.00000 -1.50000 AFIX 0 C41 1 0.787042 0.255297 0.331320 21.00000 0.04407 0.05048 = 0.05188 0.01566 0.02061 0.01380 AFIX 13 H41 2 0.720633 0.276644 0.284694 21.00000 -1.20000 AFIX 0 C42 1 0.722065 0.197889 0.323725 21.00000 0.05718 0.05272 = 0.07036 0.01362 0.02775 0.00822 AFIX 33 H42A 2 0.709537 0.180439 0.275860 21.00000 -1.50000 H42B 2 0.632674 0.201485 0.321434 21.00000 -1.50000 H42C 2 0.783472 0.175949 0.369145 21.00000 -1.50000 AFIX 0 C43 1 0.921573 0.249734 0.326344 21.00000 0.05383 0.06490 = 0.07259 0.01586 0.03419 0.01443 AFIX 33 H43A 2 0.902054 0.229825 0.278864 21.00000 -1.50000 H43B 2 0.990745 0.230219 0.372332 21.00000 -1.50000 H43C 2 0.956583 0.285658 0.324707 21.00000 -1.50000 AFIX 0 PART 2 C32A 1 0.761715 0.324541 0.384993 -21.00000 0.02506 0.04280 = 0.03930 0.01625 0.01431 0.00306 C33A 1 0.783346 0.350299 0.453943 -21.00000 0.02666 0.06000 = 0.04179 0.01143 0.01585 0.00028 C34A 1 0.844491 0.317435 0.523513 -21.00000 0.04123 0.06037 = 0.04570 0.01408 0.02200 0.00207 AFIX 43 H34A 2 0.858359 0.331979 0.571600 -21.00000 -1.20000 AFIX 0 C35A 1 0.883375 0.264458 0.520644 -21.00000 0.04090 0.06308 = 0.05322 0.01446 0.02251 0.00214 AFIX 43 H35A 2 0.922243 0.243411 0.567015 -21.00000 -1.20000 AFIX 0 C36A 1 0.867166 0.241755 0.452725 -21.00000 0.03787 0.05241 = 0.05140 0.01999 0.02003 0.00620 AFIX 43 H36A 2 0.902583 0.206632 0.454823 -21.00000 -1.20000 AFIX 0 C37A 1 0.798637 0.269129 0.378583 -21.00000 0.03562 0.04696 = 0.05070 0.01730 0.01978 0.00730 C38A 1 0.743791 0.408058 0.459626 -21.00000 0.04026 0.05897 = 0.05375 0.00878 0.02457 0.00199 AFIX 13 H38A 2 0.689134 0.420936 0.404355 -21.00000 -1.20000 AFIX 0 C39A 1 0.649128 0.414519 0.494538 -21.00000 0.04941 0.08568 = 0.07184 -0.00172 0.03570 -0.00173 AFIX 33 H39D 2 0.630327 0.452867 0.496784 -21.00000 -1.50000 H39E 2 0.693702 0.399362 0.547469 -21.00000 -1.50000 H39F 2 0.562460 0.395484 0.461818 -21.00000 -1.50000 AFIX 0 C40A 1 0.869051 0.444210 0.497366 -21.00000 0.05069 0.07508 = 0.10028 -0.00298 0.04309 -0.00552 AFIX 33 H40D 2 0.840998 0.480696 0.502678 -21.00000 -1.50000 H40E 2 0.912917 0.445260 0.464666 -21.00000 -1.50000 H40F 2 0.934370 0.430091 0.549200 -21.00000 -1.50000 AFIX 0 C41A 1 0.777798 0.244031 0.303225 -21.00000 0.04407 0.05048 = 0.05188 0.01566 0.02061 0.01380 AFIX 13 H41A 2 0.710563 0.267290 0.259445 -21.00000 -1.20000 AFIX 0 C42A 1 0.716383 0.185194 0.286994 -21.00000 0.05718 0.05272 = 0.07036 0.01362 0.02775 0.00822 AFIX 33 H42D 2 0.705368 0.172278 0.237044 -21.00000 -1.50000 H42E 2 0.626607 0.185565 0.284674 -21.00000 -1.50000 H42F 2 0.779014 0.161182 0.329180 -21.00000 -1.50000 AFIX 0 C43A 1 0.913430 0.243295 0.298107 -21.00000 0.05383 0.06490 = 0.07259 0.01586 0.03419 0.01443 AFIX 33 H43D 2 0.893808 0.229316 0.246945 -21.00000 -1.50000 H43E 2 0.981435 0.220112 0.339464 -21.00000 -1.50000 H43F 2 0.949982 0.279995 0.304705 -21.00000 -1.50000 AFIX 0 HKLF 4 REM Compound X REM R1 = 0.0644 for 6660 Fo > 4sig(Fo) and 0.1197 for all 10148 data REM 512 parameters refined using 721 restraints END WGHT 0.0718 41.3143 REM Highest difference peak 1.725, deepest hole -4.159, 1-sigma level 0.229 Q1 1 0.9393 0.3891 0.2801 11.00000 0.05 1.72 Q2 1 0.9567 0.3859 0.3630 11.00000 0.05 1.56 Q3 1 0.0413 0.1160 0.4235 11.00000 0.05 1.49 Q4 1 1.0305 0.2890 0.1791 11.00000 0.05 1.45 Q5 1 0.9699 0.4238 0.2891 11.00000 0.05 1.29 Q6 1 1.0388 0.3748 0.3800 11.00000 0.05 1.21 Q7 1 0.9103 0.3976 0.3690 11.00000 0.05 1.16 Q8 1 1.2708 0.4143 0.4199 11.00000 0.05 1.13 Q9 1 1.2139 0.4361 0.3897 11.00000 0.05 1.12 Q10 1 1.1602 0.3556 0.3584 11.00000 0.05 1.10 Q11 1 1.0380 0.4193 0.3900 11.00000 0.05 1.07 Q12 1 1.0609 0.4413 0.3796 11.00000 0.05 1.06 Q13 1 1.0811 0.3586 0.3165 11.00000 0.05 1.05 Q14 1 1.1051 0.4541 0.3196 11.00000 0.05 1.04 Q15 1 1.0566 0.3525 0.3506 11.00000 0.05 1.03 Q16 1 0.8674 0.4466 0.2842 11.00000 0.05 1.02 Q17 1 0.8911 0.4227 0.3608 11.00000 0.05 0.96 Q18 1 0.8873 0.3616 0.3294 11.00000 0.05 0.95 Q19 1 0.0760 0.1527 0.5044 11.00000 0.05 0.95 Q20 1 1.1941 0.4122 0.2997 11.00000 0.05 0.94 ; _shelx_res_checksum 40770 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.96742(3) 0.40334(2) 0.32480(2) 0.03187(13) Uani 1 1 d . U . . . Sb1 Sb 1.22915(6) 0.41048(3) 0.36319(4) 0.03590(19) Uani 1 1 d . U . . . C15 C 1.1854(12) 0.3435(6) 0.5436(7) 0.051(3) Uani 1 1 d . U . . . H15A H 1.1279 0.3728 0.5100 0.061 Uiso 1 1 d R U . . . H15B H 1.1998 0.3485 0.5966 0.061 Uiso 1 1 d R U . . . H15C H 1.1394 0.3089 0.5227 0.061 Uiso 1 1 d R U . . . N1 N 1.1723(8) 0.4330(4) 0.2313(5) 0.0347(16) Uani 1 1 d . U . . . C8 C 1.1498(11) 0.4896(5) 0.1982(7) 0.042(2) Uani 1 1 d . U . . . C1 C 1.2356(9) 0.3366(4) 0.3088(5) 0.0339(18) Uani 1 1 d . U . . . C7 C 1.1753(10) 0.3914(5) 0.1916(6) 0.037(2) Uani 1 1 d . U . . . H7 H 1.1577 0.3951 0.1393 0.044 Uiso 1 1 d R U . . . C20 C 0.6650(9) 0.4413(4) 0.1562(5) 0.0281(17) Uani 1 1 d . U . . . C25 C 0.6610(9) 0.4986(4) 0.1561(6) 0.0294(17) Uani 1 1 d . U . . . C21 C 0.6798(10) 0.4117(4) 0.0997(6) 0.0331(18) Uani 1 1 d . U . . . C24 C 0.6761(10) 0.5257(4) 0.0966(6) 0.035(2) Uani 1 1 d . U . . . H24 H 0.6754 0.5639 0.0951 0.042 Uiso 1 1 d R U . . . N2 N 1.2954(8) 0.3383(4) 0.4613(5) 0.0432(19) Uani 1 1 d . U . . . C18 C 0.5229(8) 0.3939(4) 0.2077(6) 0.0293(16) Uani 1 1 d . U . . . H18 H 0.4345 0.4017 0.1649 0.035 Uiso 1 1 d R U . . . C31 C 0.7960(13) 0.5510(6) 0.2828(8) 0.065(4) Uani 1 1 d . U . . . H31A H 0.8622 0.5213 0.2980 0.078 Uiso 1 1 d R U . . . H31B H 0.7928 0.5642 0.3290 0.078 Uiso 1 1 d R U . . . H31C H 0.8243 0.5803 0.2603 0.078 Uiso 1 1 d R U . . . C22 C 0.6927(10) 0.4401(4) 0.0422(6) 0.037(2) Uani 1 1 d . U . . . H22 H 0.7020 0.4209 0.0032 0.044 Uiso 1 1 d R U . . . N3 N 0.6515(7) 0.4116(3) 0.2170(5) 0.0263(13) Uani 1 1 d . U . . . C30 C 0.5471(12) 0.5782(5) 0.1872(7) 0.046(3) Uani 1 1 d . U . . . H30A H 0.5889 0.6081 0.1737 0.055 Uiso 1 1 d R U . . . H30B H 0.5230 0.5902 0.2266 0.055 Uiso 1 1 d R U . . . H30C H 0.4638 0.5662 0.1403 0.055 Uiso 1 1 d R U . . . C9 C 1.2942(13) 0.5191(6) 0.2432(9) 0.064(3) Uani 1 1 d . U . . . H9A H 1.3244 0.5199 0.2993 0.077 Uiso 1 1 d R U . . . H9B H 1.2856 0.5560 0.2236 0.077 Uiso 1 1 d R U . . . H9C H 1.3620 0.4994 0.2347 0.077 Uiso 1 1 d R U . . . C12 C 1.3015(10) 0.2922(5) 0.4339(6) 0.045(2) Uani 1 1 d . U . . . H12 H 1.3258 0.2611 0.4662 0.054 Uiso 1 1 d R U . . . C11 C 1.0909(15) 0.4930(6) 0.1099(8) 0.063(3) Uani 1 1 d . U . . . H11A H 1.1558 0.4766 0.0960 0.075 Uiso 1 1 d R U . . . H11B H 1.0760 0.5308 0.0934 0.075 Uiso 1 1 d R U . . . H11C H 1.0031 0.4736 0.0836 0.075 Uiso 1 1 d R U . . . C29 C 0.6506(10) 0.5312(4) 0.2206(6) 0.034(2) Uani 1 1 d . U . . . H29 H 0.6175 0.5060 0.2475 0.041 Uiso 1 1 d R U . . . C23 C 0.6920(10) 0.4976(4) 0.0411(6) 0.038(2) Uani 1 1 d . U . . . H23 H 0.7022 0.5162 0.0021 0.045 Uiso 1 1 d R U . . . C14 C 1.4167(17) 0.2983(8) 0.5998(8) 0.093(5) Uani 1 1 d . U . . . H14A H 1.3622 0.2654 0.5904 0.111 Uiso 1 1 d R U . . . H14B H 1.4545 0.3093 0.6545 0.111 Uiso 1 1 d R U . . . H14C H 1.4922 0.2914 0.5889 0.111 Uiso 1 1 d R U . . . C6 C 1.2703(10) 0.2877(5) 0.3516(6) 0.040(2) Uani 1 1 d . U . . . C5 C 1.2736(13) 0.2398(5) 0.3151(7) 0.052(3) Uani 1 1 d . U . . . H5 H 1.2941 0.2066 0.3426 0.062 Uiso 1 1 d R U . . . C13 C 1.3250(10) 0.3443(6) 0.5454(6) 0.054(3) Uani 1 1 d . U . . . C2 C 1.2063(9) 0.3381(4) 0.2300(6) 0.0340(18) Uani 1 1 d . U . . . C10 C 1.0520(11) 0.5181(5) 0.2216(7) 0.050(3) Uani 1 1 d . U . . . H10A H 0.9633 0.4993 0.1981 0.060 Uiso 1 1 d R U . . . H10B H 1.0380 0.5554 0.2030 0.060 Uiso 1 1 d R U . . . H10C H 1.0932 0.5177 0.2787 0.060 Uiso 1 1 d R U . . . C26 C 0.6855(12) 0.3491(4) 0.1006(7) 0.042(2) Uani 1 1 d . U . . . H26 H 0.6545 0.3360 0.1377 0.050 Uiso 1 1 d R U . . . C28 C 0.8364(14) 0.3297(5) 0.1322(9) 0.067(4) Uani 1 1 d . U . . . H28A H 0.8635 0.3356 0.0923 0.081 Uiso 1 1 d R U . . . H28B H 0.8428 0.2913 0.1448 0.081 Uiso 1 1 d R U . . . H28C H 0.8979 0.3501 0.1795 0.081 Uiso 1 1 d R U . . . C27 C 0.5878(13) 0.3240(5) 0.0186(8) 0.057(3) Uani 1 1 d . U . . . H27A H 0.6157 0.3361 -0.0191 0.068 Uiso 1 1 d R U . . . H27B H 0.4932 0.3357 0.0013 0.068 Uiso 1 1 d R U . . . H27C H 0.5927 0.2846 0.0222 0.068 Uiso 1 1 d R U . . . C16 C 1.3919(17) 0.4011(7) 0.5733(8) 0.082(4) Uani 1 1 d . U . . . H16A H 1.4858 0.4005 0.5812 0.098 Uiso 1 1 d R U . . . H16B H 1.3946 0.4104 0.6225 0.098 Uiso 1 1 d R U . . . H16C H 1.3374 0.4280 0.5334 0.098 Uiso 1 1 d R U . . . F4 F 0.2540(8) 0.1038(3) 0.5410(4) 0.063(2) Uani 1 1 d . U . . . F2 F 0.1926(13) 0.1934(4) 0.5153(6) 0.104(3) Uani 1 1 d . U . A 1 F1 F 0.1854(12) 0.1426(4) 0.4214(5) 0.096(3) Uani 1 1 d . U . B 1 C3 C 1.2131(10) 0.2892(5) 0.1939(6) 0.042(2) Uani 1 1 d . U . . . H3 H 1.1956 0.2892 0.1414 0.050 Uiso 1 1 d R U . . . C17 C 0.7573(9) 0.3947(4) 0.2868(6) 0.0283(19) Uani 1 1 d . U . . . C4 C 1.2457(13) 0.2414(6) 0.2355(7) 0.055(3) Uani 1 1 d . U . . . H4 H 1.2494 0.2090 0.2110 0.066 Uiso 1 1 d R U . . . B1 B 0.1740(17) 0.1426(6) 0.4867(8) 0.054(3) Uani 1 1 d . U . . . F3 F 0.0401(12) 0.1320(5) 0.4722(9) 0.151(5) Uani 1 1 d . U . . . N4 N 0.6962(9) 0.3655(4) 0.3208(6) 0.0263(13) Uani 0.755(11) 1 d . U P . . C19 C 0.5505(11) 0.3642(5) 0.2717(7) 0.0293(16) Uani 0.755(11) 1 d . U P C . H19 H 0.4859 0.3462 0.2819 0.035 Uiso 0.755(11) 1 calc R U P . . C32 C 0.7685(16) 0.3420(6) 0.4018(8) 0.036(2) Uani 0.755(11) 1 d D U P C 1 C33 C 0.7875(15) 0.3725(7) 0.4679(9) 0.043(2) Uani 0.755(11) 1 d D U P C 1 C34 C 0.8582(16) 0.3454(8) 0.5411(9) 0.049(3) Uani 0.755(11) 1 d D U P C 1 H34 H 0.8757 0.3639 0.5874 0.059 Uiso 0.755(11) 1 calc R U P C 1 C35 C 0.9025(17) 0.2920(8) 0.5463(10) 0.053(3) Uani 0.755(11) 1 d D U P C 1 H35 H 0.9479 0.2749 0.5960 0.063 Uiso 0.755(11) 1 calc R U P C 1 C36 C 0.8814(17) 0.2638(7) 0.4809(10) 0.048(3) Uani 0.755(11) 1 d D U P C 1 H36 H 0.9148 0.2279 0.4870 0.058 Uiso 0.755(11) 1 calc R U P C 1 C37 C 0.8107(16) 0.2867(7) 0.4037(9) 0.045(2) Uani 0.755(11) 1 d D U P C 1 C38 C 0.7409(16) 0.4305(7) 0.4638(10) 0.050(3) Uani 0.755(11) 1 d D U P C 1 H38 H 0.6774 0.4386 0.4073 0.060 Uiso 0.755(11) 1 calc R U P C 1 C39 C 0.661(2) 0.4418(9) 0.5068(13) 0.066(4) Uani 0.755(11) 1 d D U P C 1 H39A H 0.6350 0.4800 0.5010 0.100 Uiso 0.755(11) 1 calc R U P C 1 H39B H 0.7185 0.4332 0.5624 0.100 Uiso 0.755(11) 1 calc R U P C 1 H39C H 0.5776 0.4195 0.4845 0.100 Uiso 0.755(11) 1 calc R U P C 1 C40 C 0.865(2) 0.4687(9) 0.4911(15) 0.073(5) Uani 0.755(11) 1 d D U P C 1 H40A H 0.8344 0.5061 0.4880 0.109 Uiso 0.755(11) 1 calc R U P C 1 H40B H 0.9064 0.4641 0.4574 0.109 Uiso 0.755(11) 1 calc R U P C 1 H40C H 0.9336 0.4602 0.5453 0.109 Uiso 0.755(11) 1 calc R U P C 1 C41 C 0.7870(17) 0.2553(7) 0.3313(10) 0.050(3) Uani 0.755(11) 1 d D U P C 1 H41 H 0.7206 0.2766 0.2847 0.060 Uiso 0.755(11) 1 calc R U P C 1 C42 C 0.722(2) 0.1979(7) 0.3237(13) 0.062(4) Uani 0.755(11) 1 d D U P C 1 H42A H 0.7095 0.1804 0.2759 0.092 Uiso 0.755(11) 1 calc R U P C 1 H42B H 0.6327 0.2015 0.3214 0.092 Uiso 0.755(11) 1 calc R U P C 1 H42C H 0.7835 0.1759 0.3691 0.092 Uiso 0.755(11) 1 calc R U P C 1 C43 C 0.922(2) 0.2497(9) 0.3263(12) 0.062(4) Uani 0.755(11) 1 d D U P C 1 H43A H 0.9021 0.2298 0.2789 0.094 Uiso 0.755(11) 1 calc R U P C 1 H43B H 0.9907 0.2302 0.3723 0.094 Uiso 0.755(11) 1 calc R U P C 1 H43C H 0.9566 0.2857 0.3247 0.094 Uiso 0.755(11) 1 calc R U P C 1 C32A C 0.762(5) 0.3245(13) 0.3850(16) 0.036(2) Uani 0.245(11) 1 d D U P C 2 C33A C 0.783(4) 0.3503(13) 0.4539(19) 0.043(2) Uani 0.245(11) 1 d D U P C 2 C34A C 0.844(5) 0.3174(17) 0.5235(17) 0.049(3) Uani 0.245(11) 1 d D U P C 2 H34A H 0.8584 0.3320 0.5716 0.059 Uiso 0.245(11) 1 calc R U P C 2 C35A C 0.883(5) 0.2645(18) 0.521(2) 0.053(3) Uani 0.245(11) 1 d D U P C 2 H35A H 0.9222 0.2434 0.5670 0.063 Uiso 0.245(11) 1 calc R U P C 2 C36A C 0.867(5) 0.2418(14) 0.453(2) 0.048(3) Uani 0.245(11) 1 d D U P C 2 H36A H 0.9026 0.2066 0.4548 0.058 Uiso 0.245(11) 1 calc R U P C 2 C37A C 0.799(4) 0.2691(14) 0.3786(18) 0.045(2) Uani 0.245(11) 1 d D U P C 2 C38A C 0.744(4) 0.4081(13) 0.460(2) 0.050(3) Uani 0.245(11) 1 d D U P C 2 H38A H 0.6891 0.4209 0.4044 0.060 Uiso 0.245(11) 1 calc R U P C 2 C39A C 0.649(6) 0.415(2) 0.495(4) 0.066(4) Uani 0.245(11) 1 d D U P C 2 H39D H 0.6303 0.4529 0.4968 0.100 Uiso 0.245(11) 1 calc R U P C 2 H39E H 0.6937 0.3994 0.5475 0.100 Uiso 0.245(11) 1 calc R U P C 2 H39F H 0.5625 0.3955 0.4618 0.100 Uiso 0.245(11) 1 calc R U P C 2 C40A C 0.869(6) 0.444(2) 0.497(5) 0.073(5) Uani 0.245(11) 1 d D U P C 2 H40D H 0.8410 0.4807 0.5027 0.109 Uiso 0.245(11) 1 calc R U P C 2 H40E H 0.9129 0.4453 0.4647 0.109 Uiso 0.245(11) 1 calc R U P C 2 H40F H 0.9344 0.4301 0.5492 0.109 Uiso 0.245(11) 1 calc R U P C 2 C41A C 0.778(4) 0.2440(14) 0.303(2) 0.050(3) Uani 0.245(11) 1 d D U P C 2 H41A H 0.7106 0.2673 0.2594 0.060 Uiso 0.245(11) 1 calc R U P C 2 C42A C 0.716(6) 0.1852(17) 0.287(3) 0.062(4) Uani 0.245(11) 1 d D U P C 2 H42D H 0.7054 0.1723 0.2370 0.092 Uiso 0.245(11) 1 calc R U P C 2 H42E H 0.6266 0.1856 0.2847 0.092 Uiso 0.245(11) 1 calc R U P C 2 H42F H 0.7790 0.1612 0.3292 0.092 Uiso 0.245(11) 1 calc R U P C 2 C43A C 0.913(6) 0.243(3) 0.298(4) 0.062(4) Uani 0.245(11) 1 d D U P C 2 H43D H 0.8938 0.2293 0.2469 0.094 Uiso 0.245(11) 1 calc R U P C 2 H43E H 0.9814 0.2201 0.3395 0.094 Uiso 0.245(11) 1 calc R U P C 2 H43F H 0.9500 0.2800 0.3047 0.094 Uiso 0.245(11) 1 calc R U P C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.01258(17) 0.0550(3) 0.02506(19) 0.00815(17) 0.00697(13) -0.00005(16) Sb1 0.0144(3) 0.0653(5) 0.0264(3) -0.0094(3) 0.0087(2) -0.0065(3) C15 0.034(5) 0.081(8) 0.041(6) 0.004(6) 0.022(4) 0.005(5) N1 0.015(3) 0.056(4) 0.035(4) -0.002(3) 0.014(3) -0.009(3) C8 0.033(5) 0.053(5) 0.050(5) 0.000(4) 0.029(4) -0.006(4) C1 0.017(4) 0.057(4) 0.024(3) -0.002(3) 0.007(3) -0.003(3) C7 0.026(5) 0.059(4) 0.029(4) 0.000(3) 0.015(4) -0.006(3) C20 0.019(4) 0.035(4) 0.025(4) 0.007(3) 0.007(3) -0.001(3) C25 0.018(4) 0.033(4) 0.033(4) 0.007(3) 0.010(3) 0.003(3) C21 0.024(4) 0.036(4) 0.034(4) 0.002(3) 0.010(4) -0.001(3) C24 0.030(5) 0.035(4) 0.033(4) 0.007(3) 0.011(4) -0.002(4) N2 0.016(4) 0.083(5) 0.029(3) 0.001(3) 0.009(3) 0.003(4) C18 0.009(2) 0.035(4) 0.040(4) 0.014(3) 0.009(2) 0.002(2) C31 0.037(5) 0.084(9) 0.058(7) -0.032(6) 0.011(5) -0.002(5) C22 0.033(5) 0.041(4) 0.039(5) -0.002(3) 0.019(4) -0.004(4) N3 0.006(2) 0.035(3) 0.034(3) 0.014(2) 0.0060(19) 0.0000(19) C30 0.051(6) 0.040(5) 0.056(7) 0.012(5) 0.034(5) 0.016(5) C9 0.038(5) 0.059(7) 0.097(9) 0.000(6) 0.035(5) -0.005(5) C12 0.020(4) 0.080(6) 0.032(4) 0.007(4) 0.009(4) 0.006(4) C11 0.072(8) 0.070(8) 0.058(5) 0.005(5) 0.040(5) 0.002(6) C29 0.024(4) 0.037(5) 0.036(4) 0.002(3) 0.010(4) 0.004(3) C23 0.030(5) 0.045(4) 0.033(4) 0.008(3) 0.011(4) -0.004(4) C14 0.070(8) 0.160(11) 0.039(6) 0.018(7) 0.020(6) 0.046(8) C6 0.022(4) 0.062(5) 0.032(4) 0.007(3) 0.010(3) 0.003(4) C5 0.043(6) 0.065(6) 0.039(5) 0.003(4) 0.014(4) 0.006(5) C13 0.019(4) 0.113(8) 0.025(4) -0.001(4) 0.007(3) 0.005(4) C2 0.017(4) 0.056(4) 0.028(4) -0.003(3) 0.010(3) -0.009(3) C10 0.031(5) 0.079(7) 0.042(6) -0.004(5) 0.019(5) 0.001(5) C26 0.041(5) 0.032(4) 0.041(5) -0.002(4) 0.011(4) -0.003(3) C28 0.048(6) 0.049(7) 0.071(8) -0.023(6) 0.004(5) 0.008(5) C27 0.044(6) 0.053(7) 0.057(6) -0.016(5) 0.012(5) -0.008(5) C16 0.069(9) 0.143(9) 0.041(7) -0.025(6) 0.033(6) -0.034(7) F4 0.070(5) 0.060(4) 0.036(3) 0.007(3) 0.008(3) 0.028(3) F2 0.153(7) 0.071(4) 0.085(5) -0.004(4) 0.058(5) 0.026(4) F1 0.140(7) 0.085(5) 0.069(4) 0.012(4) 0.056(4) 0.045(5) C3 0.029(5) 0.065(5) 0.030(4) -0.004(4) 0.012(4) -0.007(4) C17 0.012(3) 0.041(5) 0.031(4) 0.014(3) 0.009(3) 0.004(3) C4 0.051(7) 0.066(6) 0.041(5) -0.002(4) 0.017(5) -0.006(5) B1 0.062(6) 0.048(5) 0.040(5) 0.007(4) 0.015(5) 0.029(5) F3 0.078(6) 0.137(9) 0.209(11) 0.080(8) 0.049(6) 0.045(5) N4 0.006(2) 0.035(3) 0.034(3) 0.014(2) 0.0060(19) 0.0000(19) C19 0.009(2) 0.035(4) 0.040(4) 0.014(3) 0.009(2) 0.002(2) C32 0.025(4) 0.043(4) 0.039(3) 0.016(3) 0.014(3) 0.003(3) C33 0.027(5) 0.060(5) 0.042(4) 0.011(3) 0.016(3) 0.000(4) C34 0.041(5) 0.060(5) 0.046(4) 0.014(3) 0.022(4) 0.002(4) C35 0.041(5) 0.063(5) 0.053(5) 0.014(3) 0.023(4) 0.002(4) C36 0.038(5) 0.052(5) 0.051(4) 0.020(3) 0.020(3) 0.006(4) C37 0.036(5) 0.047(4) 0.051(4) 0.017(3) 0.020(3) 0.007(3) C38 0.040(5) 0.059(5) 0.054(5) 0.009(4) 0.025(4) 0.002(4) C39 0.049(6) 0.086(10) 0.072(8) -0.002(7) 0.036(6) -0.002(7) C40 0.051(6) 0.075(8) 0.100(10) -0.003(7) 0.043(6) -0.006(6) C41 0.044(5) 0.050(5) 0.052(5) 0.016(3) 0.021(4) 0.014(3) C42 0.057(7) 0.053(5) 0.070(9) 0.014(5) 0.028(7) 0.008(5) C43 0.054(6) 0.065(7) 0.073(10) 0.016(7) 0.034(7) 0.014(5) C32A 0.025(4) 0.043(4) 0.039(3) 0.016(3) 0.014(3) 0.003(3) C33A 0.027(5) 0.060(5) 0.042(4) 0.011(3) 0.016(3) 0.000(4) C34A 0.041(5) 0.060(5) 0.046(4) 0.014(3) 0.022(4) 0.002(4) C35A 0.041(5) 0.063(5) 0.053(5) 0.014(3) 0.023(4) 0.002(4) C36A 0.038(5) 0.052(5) 0.051(4) 0.020(3) 0.020(3) 0.006(4) C37A 0.036(5) 0.047(4) 0.051(4) 0.017(3) 0.020(3) 0.007(3) C38A 0.040(5) 0.059(5) 0.054(5) 0.009(4) 0.025(4) 0.002(4) C39A 0.049(6) 0.086(10) 0.072(8) -0.002(7) 0.036(6) -0.002(7) C40A 0.051(6) 0.075(8) 0.100(10) -0.003(7) 0.043(6) -0.006(6) C41A 0.044(5) 0.050(5) 0.052(5) 0.016(3) 0.021(4) 0.014(3) C42A 0.057(7) 0.053(5) 0.070(9) 0.014(5) 0.028(7) 0.008(5) C43A 0.054(6) 0.065(7) 0.073(10) 0.016(7) 0.034(7) 0.014(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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 -1 0 0.060 0 1 0 0.100 0 1 1 0.160 0 1 -1 0.156 1 0 0 0.085 -1 0 0 0.120 1 0 -1 0.123 -1 0 1 0.086 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C17 Au1 Sb1 175.8(3) C1 Sb1 N1 73.6(3) C1 Sb1 N2 72.3(3) N1 Sb1 N2 145.9(3) C1 Sb1 Au1 96.0(2) N1 Sb1 Au1 92.19(17) N2 Sb1 Au1 92.28(19) C13 C15 H15A 109.0 C13 C15 H15B 109.7 H15A C15 H15B 109.5 C13 C15 H15C 109.7 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C7 N1 C8 121.8(9) C7 N1 Sb1 112.8(7) C8 N1 Sb1 125.1(7) N1 C8 C11 115.2(10) N1 C8 C10 106.8(8) C11 C8 C10 109.8(10) N1 C8 C9 106.2(9) C11 C8 C9 111.1(10) C10 C8 C9 107.2(10) C6 C1 C2 121.3(10) C6 C1 Sb1 120.2(7) C2 C1 Sb1 118.5(8) N1 C7 C2 118.2(9) N1 C7 H7 121.0 C2 C7 H7 120.7 C21 C20 C25 122.5(9) C21 C20 N3 118.4(8) C25 C20 N3 119.1(8) C20 C25 C24 117.1(9) C20 C25 C29 122.4(8) C24 C25 C29 120.4(9) C22 C21 C20 118.2(9) C22 C21 C26 119.6(9) C20 C21 C26 122.2(9) C23 C24 C25 121.4(10) C23 C24 H24 119.0 C25 C24 H24 119.6 C12 N2 C13 120.8(11) C12 N2 Sb1 112.3(7) C13 N2 Sb1 126.8(8) C19 C18 N3 107.0(8) C19 C18 H18 126.6 N3 C18 H18 126.4 C29 C31 H31A 110.0 C29 C31 H31B 109.5 H31A C31 H31B 109.5 C29 C31 H31C 108.9 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C21 C22 C23 121.0(10) C21 C22 H22 119.6 C23 C22 H22 119.4 C17 N3 C18 110.8(7) C17 N3 C20 125.9(7) C18 N3 C20 123.3(7) C29 C30 H30A 109.3 C29 C30 H30B 109.5 H30A C30 H30B 109.5 C29 C30 H30C 109.6 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C8 C9 H9A 109.3 C8 C9 H9B 109.6 H9A C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 N2 C12 C6 119.4(11) N2 C12 H12 120.2 C6 C12 H12 120.4 C8 C11 H11A 109.3 C8 C11 H11B 109.7 H11A C11 H11B 109.5 C8 C11 H11C 109.4 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C30 C29 C25 112.9(8) C30 C29 C31 111.7(10) C25 C29 C31 109.8(8) C30 C29 H29 107.6 C25 C29 H29 107.4 C31 C29 H29 107.2 C24 C23 C22 119.8(10) C24 C23 H23 120.4 C22 C23 H23 119.8 C13 C14 H14A 110.1 C13 C14 H14B 109.4 H14A C14 H14B 109.5 C13 C14 H14C 108.9 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C5 C6 C1 119.5(10) C5 C6 C12 124.9(11) C1 C6 C12 115.7(10) C6 C5 C4 119.2(12) C6 C5 H5 120.4 C4 C5 H5 120.4 N2 C13 C15 107.2(8) N2 C13 C14 113.1(11) C15 C13 C14 108.9(11) N2 C13 C16 106.2(10) C15 C13 C16 108.9(11) C14 C13 C16 112.4(12) C3 C2 C1 118.7(10) C3 C2 C7 124.5(9) C1 C2 C7 116.8(9) C8 C10 H10A 109.8 C8 C10 H10B 109.2 H10A C10 H10B 109.5 C8 C10 H10C 109.4 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C21 C26 C27 112.5(9) C21 C26 C28 110.1(9) C27 C26 C28 111.0(10) C21 C26 H26 107.8 C27 C26 H26 107.6 C28 C26 H26 107.6 C26 C28 H28A 109.5 C26 C28 H28B 109.4 H28A C28 H28B 109.5 C26 C28 H28C 109.6 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C26 C27 H27A 109.6 C26 C27 H27B 109.1 H27A C27 H27B 109.5 C26 C27 H27C 109.8 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C13 C16 H16A 109.4 C13 C16 H16B 109.6 H16A C16 H16B 109.5 C13 C16 H16C 109.4 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C4 C3 C2 119.9(10) C4 C3 H3 119.8 C2 C3 H3 120.3 N4 C17 N3 105.0(7) N4 C17 Au1 128.2(7) N3 C17 Au1 126.3(6) C3 C4 C5 121.4(12) C3 C4 H4 119.4 C5 C4 H4 119.2 F1 B1 F2 109.1(13) F1 B1 F4 113.9(11) F2 B1 F4 114.7(12) F1 B1 F3 113.3(14) F2 B1 F3 100.9(12) F4 B1 F3 104.2(13) C17 N4 C19 111.0(9) C17 N4 C32A 128(2) C19 N4 C32A 118(2) C17 N4 C32 125.6(9) C19 N4 C32 123.2(10) C18 C19 N4 106.2(9) C18 C19 H19 126.9 N4 C19 H19 126.9 C33 C32 C37 125.4(12) C33 C32 N4 121.3(12) C37 C32 N4 113.3(12) C32 C33 C34 115.4(15) C32 C33 C38 124.1(12) C34 C33 C38 120.5(15) C35 C34 C33 121.5(17) C35 C34 H34 119.2 C33 C34 H34 119.2 C36 C35 C34 121.3(15) C36 C35 H35 119.4 C34 C35 H35 119.4 C35 C36 C37 122.4(16) C35 C36 H36 118.8 C37 C36 H36 118.8 C36 C37 C32 114.0(15) C36 C37 C41 122.3(14) C32 C37 C41 123.7(12) C33 C38 C39 115.0(14) C33 C38 C40 109.8(13) C39 C38 C40 111.4(15) C33 C38 H38 106.7 C39 C38 H38 106.7 C40 C38 H38 106.7 C38 C39 H39A 109.5 C38 C39 H39B 109.5 H39A C39 H39B 109.5 C38 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 C38 C40 H40A 109.5 C38 C40 H40B 109.5 H40A C40 H40B 109.5 C38 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C37 C41 C43 111.9(13) C37 C41 C42 114.3(14) C43 C41 C42 109.1(13) C37 C41 H41 107.0 C43 C41 H41 107.0 C42 C41 H41 107.0 C41 C42 H42A 109.5 C41 C42 H42B 109.5 H42A C42 H42B 109.5 C41 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C41 C43 H43A 109.5 C41 C43 H43B 109.5 H43A C43 H43B 109.5 C41 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C33A C32A C37A 126.1(18) C33A C32A N4 106.5(19) C37A C32A N4 127(2) C32A C33A C34A 115.6(19) C32A C33A C38A 125.5(19) C34A C33A C38A 119(2) C35A C34A C33A 120(2) C35A C34A H34A 119.8 C33A C34A H34A 119.8 C36A C35A C34A 122(2) C36A C35A H35A 119.0 C34A C35A H35A 119.0 C35A C36A C37A 123(2) C35A C36A H36A 118.7 C37A C36A H36A 118.7 C36A C37A C32A 113.0(19) C36A C37A C41A 123(2) C32A C37A C41A 123.9(19) C40A C38A C33A 111(2) C40A C38A C39A 113(2) C33A C38A C39A 115(2) C40A C38A H38A 105.4 C33A C38A H38A 105.4 C39A C38A H38A 105.4 C38A C39A H39D 109.5 C38A C39A H39E 109.5 H39D C39A H39E 109.5 C38A C39A H39F 109.5 H39D C39A H39F 109.5 H39E C39A H39F 109.5 C38A C40A H40D 109.5 C38A C40A H40E 109.5 H40D C40A H40E 109.5 C38A C40A H40F 109.5 H40D C40A H40F 109.5 H40E C40A H40F 109.5 C37A C41A C43A 112(2) C37A C41A C42A 115(2) C43A C41A C42A 108(2) C37A C41A H41A 107.0 C43A C41A H41A 107.0 C42A C41A H41A 107.0 C41A C42A H42D 109.5 C41A C42A H42E 109.5 H42D C42A H42E 109.5 C41A C42A H42F 109.5 H42D C42A H42F 109.5 H42E C42A H42F 109.5 C41A C43A H43D 109.5 C41A C43A H43E 109.5 H43D C43A H43E 109.5 C41A C43A H43F 109.5 H43D C43A H43F 109.5 H43E C43A H43F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Au1 C17 2.050(8) Au1 Sb1 2.5850(8) Sb1 C1 2.096(10) Sb1 N1 2.360(8) Sb1 N2 2.411(10) C15 C13 1.509(14) C15 H15A 0.9601 C15 H15B 0.9598 C15 H15C 0.9599 N1 C7 1.277(13) N1 C8 1.484(14) C8 C11 1.493(17) C8 C10 1.515(14) C8 C9 1.552(16) C1 C6 1.388(15) C1 C2 1.387(13) C7 C2 1.445(15) C7 H7 0.9301 C20 C21 1.378(14) C20 C25 1.392(13) C20 N3 1.441(11) C25 C24 1.399(13) C25 C29 1.522(13) C21 C22 1.367(14) C21 C26 1.522(13) C24 C23 1.347(14) C24 H24 0.9301 N2 C12 1.255(15) N2 C13 1.493(13) C18 C19 1.327(15) C18 N3 1.395(10) C18 H18 0.9299 C31 C29 1.523(15) C31 H31A 0.9602 C31 H31B 0.9600 C31 H31C 0.9600 C22 C23 1.398(14) C22 H22 0.9299 N3 C17 1.335(11) C30 C29 1.511(14) C30 H30A 0.9601 C30 H30B 0.9599 C30 H30C 0.9600 C9 H9A 0.9600 C9 H9B 0.9599 C9 H9C 0.9600 C12 C6 1.449(15) C12 H12 0.9300 C11 H11A 0.9601 C11 H11B 0.9601 C11 H11C 0.9599 C29 H29 0.9800 C23 H23 0.9300 C14 C13 1.522(19) C14 H14A 0.9602 C14 H14B 0.9602 C14 H14C 0.9599 C6 C5 1.371(16) C5 C4 1.405(17) C5 H5 0.9301 C13 C16 1.53(2) C2 C3 1.398(15) C10 H10A 0.9600 C10 H10B 0.9602 C10 H10C 0.9600 C26 C27 1.531(15) C26 C28 1.525(16) C26 H26 0.9801 C28 H28A 0.9602 C28 H28B 0.9599 C28 H28C 0.9600 C27 H27A 0.9601 C27 H27B 0.9599 C27 H27C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9601 F4 B1 1.359(14) F2 B1 1.326(17) F1 B1 1.319(17) C3 C4 1.354(17) C3 H3 0.9300 C17 N4 1.344(12) C4 H4 0.9300 B1 F3 1.37(2) N4 C19 1.396(13) N4 C32A 1.47(2) N4 C32 1.472(15) C19 H19 0.9300 C32 C33 1.40(2) C32 C37 1.42(2) C33 C34 1.394(18) C33 C38 1.49(2) C34 C35 1.37(2) C34 H34 0.9300 C35 C36 1.35(2) C35 H35 0.9300 C36 C37 1.408(19) C36 H36 0.9300 C37 C41 1.49(2) C38 C39 1.49(2) C38 C40 1.51(2) C38 H38 0.9800 C39 H39A 0.9600 C39 H39B 0.9600 C39 H39C 0.9600 C40 H40A 0.9600 C40 H40B 0.9600 C40 H40C 0.9600 C41 C43 1.53(2) C41 C42 1.54(2) C41 H41 0.9800 C42 H42A 0.9600 C42 H42B 0.9600 C42 H42C 0.9600 C43 H43A 0.9600 C43 H43B 0.9600 C43 H43C 0.9600 C32A C33A 1.38(3) C32A C37A 1.43(3) C33A C34A 1.41(3) C33A C38A 1.49(3) C34A C35A 1.37(3) C34A H34A 0.9300 C35A C36A 1.35(3) C35A H35A 0.9300 C36A C37A 1.41(3) C36A H36A 0.9300 C37A C41A 1.48(3) C38A C40A 1.48(3) C38A C39A 1.49(3) C38A H38A 0.9800 C39A H39D 0.9600 C39A H39E 0.9600 C39A H39F 0.9600 C40A H40D 0.9600 C40A H40E 0.9600 C40A H40F 0.9600 C41A C43A 1.53(3) C41A C42A 1.55(3) C41A H41A 0.9800 C42A H42D 0.9600 C42A H42E 0.9600 C42A H42F 0.9600 C43A H43D 0.9600 C43A H43E 0.9600 C43A H43F 0.9600