#------------------------------------------------------------------------------ #$Date: 2018-09-17 02:00:05 +0300 (Mon, 17 Sep 2018) $ #$Revision: 211028 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/75/7047560.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_7047560 loop_ _publ_author_name 'Ko\ 2\s(I)' _cod_data_source_file c8dt03022g2.cif _cod_data_source_block 7 _cod_database_code 7047560 _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 10.9910 24.1960 19.3350 90.000 119.359 90.000 ZERR 4.00 0.0000 0.0000 0.0000 0.000 0.000 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N B F AU BI DISP C 0.00330 0.00160 DISP H 0.00000 0.00000 DISP N 0.00610 0.00330 DISP B 0.00130 0.00070 DISP F 0.01710 0.01030 DISP Au -2.01330 8.80220 DISP Bi -4.10770 10.25660 UNIT 173 237 16 4 16 4 4 MERG 2 OMIT -3.00 180.00 OMIT -5 3 5 OMIT -1 5 10 OMIT -4 1 4 OMIT -2 8 10 OMIT -3 4 11 OMIT -1 8 8 OMIT -3 1 10 OMIT 1 5 6 OMIT -2 11 6 OMIT -2 13 6 OMIT -6 3 6 RIGU DFIX 1.290 0.020 N2 C12 DFIX 1.290 0.020 N2a C12a DFIX 1.380 0.020 B1 F2 DFIX 1.380 0.020 B1 F2a DFIX 1.380 0.020 B1 F3 DFIX 1.380 0.020 B1 F3a DFIX 1.380 0.020 B1 F4 DFIX 1.380 0.020 B1 F4a EADP F2 F2a EADP F3 F3a EADP F4 F4a EADP C1 C1a EADP C2 C2a EADP C3 C3a EADP C4 C4A EADP C5 C5a EADP C6 C6a EADP C7 C12 EADP C7a C12a EADP C8 C8a EADP C9 C9a EADP C10 C10a EADP C11 C11a EADP C12 C12a EADP C13 C13a EADP C14 C14a EADP C15 C15a EADP C16 C16a EADP C17 C17a EADP C18 C18a EADP C19 C19a EADP Au1 Au1a EADP Bi1 Bi1a EADP N1 N1a EADP N2 N2a EADP N3 N3a EADP N4 N4a EADP C23 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 FMAP 2 PLAN 20 ACTA BOND $H LIST 4 L.S. 28 WGHT 0.056600 34.349300 FVAR 0.36942 0.69918 0.53845 F1 5 0.260773 0.103786 0.542437 11.00000 0.10097 0.10137 = 0.06146 0.00560 0.02643 0.02110 C23 1 0.690031 0.496584 0.040479 11.00000 0.05371 0.09060 = 0.06123 0.01420 0.02760 0.00208 AFIX 3 H23 2 0.699301 0.515582 0.001499 11.00000 -1.20000 AFIX 0 C20 1 0.666503 0.441229 0.156235 11.00000 0.04239 0.06941 = 0.04593 0.00748 0.01772 0.00019 C25 1 0.662372 0.497991 0.156414 11.00000 0.04357 0.06850 = 0.05963 0.00795 0.02106 0.00080 C21 1 0.680700 0.409773 0.100869 11.00000 0.05036 0.07239 = 0.05143 0.00022 0.02056 0.00039 B1 4 0.175870 0.142114 0.488413 11.00000 0.08602 0.08767 = 0.05498 0.00573 0.02720 0.01980 C24 1 0.675999 0.525562 0.096540 11.00000 0.05784 0.07906 = 0.06747 0.00872 0.02784 -0.00075 AFIX 3 H24 2 0.674149 0.563992 0.095000 11.00000 -1.20000 AFIX 0 C29 1 0.652952 0.530821 0.219856 11.00000 0.06664 0.07231 = 0.06194 0.00567 0.02828 0.00263 AFIX 3 H29 2 0.616842 0.505991 0.245626 11.00000 -1.20000 AFIX 0 C26 1 0.687423 0.348300 0.101317 11.00000 0.07755 0.07003 = 0.05873 -0.00313 0.02831 -0.00121 AFIX 3 H26 2 0.656063 0.334700 0.137717 11.00000 -1.20000 AFIX 0 C22 1 0.694456 0.439015 0.041080 11.00000 0.05470 0.08941 = 0.04576 0.00422 0.01811 -0.00030 AFIX 3 H22 2 0.704636 0.419825 0.002549 11.00000 -1.20000 AFIX 0 C28 1 0.594319 0.321582 0.020288 11.00000 0.08162 0.08210 = 0.06610 -0.01232 0.02755 -0.00819 AFIX 3 H28A 2 0.499129 0.332002 0.002178 11.00000 -1.20000 H28B 2 0.602630 0.282071 0.024718 11.00000 -1.20000 H28C 2 0.622137 0.334242 -0.016942 11.00000 -1.20000 AFIX 0 C30 1 0.797139 0.550016 0.283191 11.00000 0.07086 0.11279 = 0.07572 -0.02363 0.02890 0.00321 AFIX 3 H30A 2 0.859181 0.518856 0.300731 11.00000 -1.20000 H30B 2 0.791917 0.565465 0.327392 11.00000 -1.20000 H30C 2 0.831568 0.577436 0.261221 11.00000 -1.20000 AFIX 0 C31 1 0.553158 0.580002 0.187753 11.00000 0.07041 0.07602 = 0.07399 0.01091 0.03804 0.00513 AFIX 3 H31A 2 0.588707 0.606332 0.164973 11.00000 -1.20000 H31B 2 0.544367 0.597212 0.229823 11.00000 -1.20000 H31C 2 0.463317 0.567162 0.147673 11.00000 -1.20000 AFIX 0 C27 1 0.837958 0.328263 0.133579 11.00000 0.07893 0.08477 = 0.08766 -0.01634 0.02519 0.00645 AFIX 3 H27A 2 0.866997 0.335863 0.095119 11.00000 -1.20000 H27B 2 0.843557 0.289243 0.143669 11.00000 -1.20000 H27C 2 0.897817 0.347483 0.181999 11.00000 -1.20000 AFIX 0 PART 1 SAME 0.04 0.01 Bi1a > C43a BI1 7 1.230605 0.417930 0.367214 21.00000 0.04050 0.09469 = 0.04817 -0.00816 0.01973 -0.00233 N1 3 1.168403 0.436987 0.226410 21.00000 0.03450 0.09738 = 0.05117 -0.00173 0.02010 -0.00841 C1 1 1.237480 0.341025 0.312211 21.00000 0.03958 0.09639 = 0.04696 -0.00306 0.01738 -0.00052 C2 1 1.205108 0.340749 0.231516 21.00000 0.04046 0.09614 = 0.04647 -0.00457 0.01802 -0.00795 C3 1 1.207705 0.290796 0.196282 21.00000 0.03331 0.09574 = 0.04756 -0.00804 0.01604 -0.01012 AFIX 43 H3 2 1.185310 0.290168 0.143245 21.00000 -1.20000 AFIX 0 C4 1 11.243707 10.241570 10.239980 21.00000 10.07094 10.09660 = 10.06157 9.99793 10.03360 9.99422 AFIX 43 H4 2 1.246937 0.208362 0.216714 21.00000 -1.20000 AFIX 0 C5 1 1.274322 0.243276 0.318286 21.00000 0.06292 0.09874 = 0.05669 0.00282 0.02841 0.00730 AFIX 43 H5 2 1.298890 0.210827 0.347859 21.00000 -1.20000 AFIX 0 C6 1 1.269270 0.291353 0.352931 21.00000 0.02993 0.09843 = 0.05180 0.00052 0.01777 0.00212 C7 1 1.171468 0.393535 0.190629 21.00000 0.06095 0.10639 = 0.05770 0.00075 0.02676 0.00262 AFIX 43 H7 2 1.152153 0.395493 0.138172 21.00000 -1.20000 AFIX 0 C8 1 1.143925 0.493238 0.191427 21.00000 0.05701 0.09346 = 0.06911 0.00251 0.03807 -0.00218 C9 1 1.055592 0.525834 0.218811 21.00000 0.06205 0.10982 = 0.06430 0.00611 0.03570 0.00826 AFIX 33 H9A 2 1.102463 0.526751 0.275745 21.00000 -1.50000 H9B 2 0.966346 0.508280 0.199186 21.00000 -1.50000 H9C 2 1.042638 0.562889 0.198654 21.00000 -1.50000 AFIX 0 C10 1 1.076052 0.492257 0.102968 21.00000 0.06344 0.10636 = 0.07246 0.00312 0.04129 -0.00254 AFIX 33 H10A 2 1.131046 0.470268 0.087220 21.00000 -1.50000 H10B 2 1.069179 0.529269 0.083496 21.00000 -1.50000 H10C 2 0.984310 0.476602 0.081338 21.00000 -1.50000 AFIX 0 C11 1 1.285873 0.521686 0.225177 21.00000 0.06298 0.09961 = 0.09294 -0.00208 0.04076 -0.00712 AFIX 33 H11A 2 1.330931 0.521593 0.282084 21.00000 -1.50000 H11B 2 1.273026 0.559112 0.206395 21.00000 -1.50000 H11C 2 1.342831 0.502223 0.208254 21.00000 -1.50000 AFIX 0 C12 1 1.301149 0.293209 0.436869 11.00000 0.06095 0.10639 = 0.05770 0.00075 0.02676 0.00262 AFIX 43 H12 2 1.317599 0.261103 0.466610 11.00000 -1.20000 AFIX 0 C13 1 1.336436 0.346070 0.551085 21.00000 0.05530 0.12626 = 0.05125 -0.00264 0.02376 0.00393 C14 1 1.194978 0.339827 0.548370 21.00000 0.06595 0.11964 = 0.06578 0.00742 0.03551 0.00665 AFIX 33 H14A 2 1.160581 0.302927 0.532265 21.00000 -1.50000 H14B 2 1.129613 0.365750 0.511073 21.00000 -1.50000 H14C 2 1.206395 0.346905 0.600078 21.00000 -1.50000 AFIX 0 C15 1 1.394680 0.402957 0.579465 21.00000 0.07476 0.13313 = 0.05460 -0.00951 0.03082 -0.00592 AFIX 33 H15A 2 1.481545 0.406778 0.579381 21.00000 -1.50000 H15B 2 1.410017 0.408316 0.632345 21.00000 -1.50000 H15C 2 1.329662 0.430097 0.544788 21.00000 -1.50000 AFIX 0 C16 1 1.437727 0.301482 0.606075 21.00000 0.06808 0.13205 = 0.04613 -0.00319 0.01944 0.00748 AFIX 33 H16A 2 1.399339 0.265526 0.586497 21.00000 -1.50000 H16B 2 1.451196 0.306117 0.658686 21.00000 -1.50000 H16C 2 1.525769 0.305017 0.607310 21.00000 -1.50000 AFIX 0 N2 3 1.305082 0.341198 0.466825 21.00000 0.04448 0.10729 = 0.04883 0.00112 0.01884 0.00471 AU1 6 0.963490 0.405425 0.326759 21.00000 0.04095 0.08720 = 0.04740 0.00514 0.02156 0.00044 N3 3 0.649084 0.412676 0.217846 21.00000 0.04499 0.06172 = 0.05176 0.00385 0.02318 0.00163 C17 1 0.756176 0.397023 0.288933 21.00000 0.04334 0.06738 = 0.05388 0.00686 0.02629 -0.00011 C18 1 0.523251 0.391791 0.208930 21.00000 0.04277 0.07152 = 0.05873 0.00799 0.02430 -0.00028 AFIX 43 H18 2 0.435131 0.395970 0.164874 21.00000 -1.20000 AFIX 0 C19 1 0.553589 0.365096 0.274882 21.00000 0.04044 0.10156 = 0.06773 0.02429 0.02489 -0.00021 AFIX 43 H19 2 0.489628 0.347965 0.286207 21.00000 -1.20000 AFIX 0 N4 3 0.693686 0.366822 0.323400 21.00000 0.04240 0.08786 = 0.06064 0.01685 0.02524 0.00306 C32 1 0.768312 0.340281 0.400998 21.00000 0.03781 0.09515 = 0.06277 0.01935 0.02761 0.00329 C33 1 0.818286 0.285368 0.402831 21.00000 0.05326 0.09371 = 0.06264 0.01979 0.02886 0.00807 C34 1 0.880053 0.260045 0.480008 21.00000 0.05939 0.10882 = 0.06665 0.02286 0.03375 0.01215 AFIX 43 H34 2 0.902850 0.222684 0.486119 21.00000 -1.20000 AFIX 0 C35 1 0.905084 0.291975 0.544980 21.00000 0.06675 0.10993 = 0.06189 0.02402 0.03132 0.01652 AFIX 43 H35 2 0.953999 0.275764 0.594871 21.00000 -1.20000 AFIX 0 C36 1 0.863388 0.345430 0.541311 21.00000 0.05397 0.10735 = 0.06829 0.02034 0.03585 0.00763 AFIX 43 H36 2 0.883850 0.364404 0.587597 21.00000 -1.20000 AFIX 0 C37 1 0.788888 0.371931 0.466855 21.00000 0.04717 0.10134 = 0.06372 0.01473 0.03185 -0.00035 C38 1 0.792320 0.254342 0.332336 21.00000 0.07956 0.09843 = 0.06704 0.01933 0.03588 0.01468 AFIX 13 H38 2 0.726422 0.275158 0.285256 21.00000 -1.20000 AFIX 0 C39 1 0.931129 0.247086 0.330180 21.00000 0.08336 0.08509 = 0.07095 0.02954 0.04045 0.02258 AFIX 33 H39A 2 0.913652 0.226342 0.283880 21.00000 -1.50000 H39B 2 0.997529 0.227686 0.376857 21.00000 -1.50000 H39C 2 0.967823 0.282754 0.328474 21.00000 -1.50000 AFIX 0 C40 1 0.731645 0.197189 0.329365 21.00000 0.09358 0.09873 = 0.07706 0.01982 0.03605 0.00742 AFIX 33 H40A 2 0.715896 0.178520 0.281865 21.00000 -1.50000 H40B 2 0.644813 0.200856 0.329526 21.00000 -1.50000 H40C 2 0.796007 0.176191 0.374833 21.00000 -1.50000 AFIX 0 C41 1 0.738421 0.431378 0.457922 21.00000 0.06949 0.10352 = 0.07357 0.01623 0.04333 0.00704 AFIX 13 H41 2 0.674881 0.438883 0.401616 21.00000 -1.20000 AFIX 0 C42 1 0.861507 0.471509 0.488263 21.00000 0.08739 0.12043 = 0.10845 0.00132 0.05953 -0.01088 AFIX 33 H42A 2 0.827627 0.508791 0.481427 21.00000 -1.50000 H42B 2 0.910099 0.466272 0.458879 21.00000 -1.50000 H42C 2 0.924056 0.464655 0.543528 21.00000 -1.50000 AFIX 0 C43 1 0.658601 0.440729 0.504993 21.00000 0.07966 0.12544 = 0.10317 0.00078 0.06072 -0.00485 AFIX 33 H43A 2 0.581689 0.415397 0.486428 21.00000 -1.50000 H43B 2 0.624139 0.477962 0.497039 21.00000 -1.50000 H43C 2 0.720839 0.434585 0.560487 21.00000 -1.50000 AFIX 0 PART 2 BI1A 7 1.245883 0.413292 0.371834 -21.00000 0.04050 0.09469 = 0.04817 -0.00816 0.01973 -0.00233 N1A 3 1.194752 0.434145 0.232989 -21.00000 0.03450 0.09738 = 0.05117 -0.00173 0.02010 -0.00841 C1A 1 1.251095 0.336897 0.315116 -21.00000 0.03958 0.09639 = 0.04696 -0.00306 0.01738 -0.00052 C2A 1 1.218575 0.337330 0.234460 -21.00000 0.04046 0.09614 = 0.04647 -0.00457 0.01802 -0.00795 C3A 1 1.243792 0.289429 0.202668 -21.00000 0.03331 0.09574 = 0.04756 -0.00804 0.01604 -0.01012 AFIX 43 H3A 2 1.250137 0.291205 0.156491 -21.00000 -1.20000 AFIX 0 C4A 1 11.259465 10.238329 10.241796 -21.00000 10.07094 10.09660 = 10.06157 9.99793 10.03360 9.99422 AFIX 43 H4A 2 1.248791 0.204999 0.215456 -21.00000 -1.20000 AFIX 0 C5A 1 1.291026 0.239464 0.320123 -21.00000 0.06292 0.09874 = 0.05669 0.00282 0.02841 0.00730 AFIX 43 H5A 2 1.306554 0.206422 0.347788 -21.00000 -1.20000 AFIX 0 C6A 1 1.299879 0.288155 0.357742 -21.00000 0.02993 0.09843 = 0.05180 0.00052 0.01777 0.00212 C7A 1 1.185529 0.390514 0.194574 -21.00000 0.01374 0.09515 = 0.04516 -0.00359 0.01309 -0.01289 AFIX 43 H7A 2 1.157578 0.392529 0.140791 -21.00000 -1.20000 AFIX 0 C8A 1 1.164963 0.490502 0.198464 -21.00000 0.05701 0.09346 = 0.06911 0.00251 0.03807 -0.00218 C9A 1 1.046562 0.515500 0.209081 -21.00000 0.06205 0.10982 = 0.06430 0.00611 0.03570 0.00826 AFIX 33 H9A1 2 1.072089 0.514589 0.264195 -21.00000 -1.50000 H9A2 2 0.962726 0.494453 0.178914 -21.00000 -1.50000 H9A3 2 1.030935 0.553069 0.190763 -21.00000 -1.50000 AFIX 0 C10A 1 1.132496 0.492275 0.114749 -21.00000 0.06344 0.10636 = 0.07246 0.00312 0.04129 -0.00254 AFIX 33 H10D 2 1.050026 0.470893 0.082835 -21.00000 -1.50000 H10E 2 1.209341 0.477212 0.110467 -21.00000 -1.50000 H10F 2 1.117027 0.529871 0.096549 -21.00000 -1.50000 AFIX 0 C11A 1 1.296733 0.525470 0.249331 -21.00000 0.06298 0.09961 = 0.09294 -0.00208 0.04076 -0.00712 AFIX 33 H11D 2 1.320661 0.523045 0.304119 -21.00000 -1.50000 H11E 2 1.278703 0.563325 0.232418 -21.00000 -1.50000 H11F 2 1.372765 0.511783 0.243083 -21.00000 -1.50000 AFIX 0 C12A 1 1.337493 0.289586 0.442486 -21.00000 0.06095 0.10639 = 0.05770 0.00075 0.02676 0.00262 AFIX 43 H12A 2 1.380608 0.259768 0.476062 -21.00000 -1.20000 AFIX 0 C13A 1 1.336291 0.337874 0.551291 -21.00000 0.05530 0.12626 = 0.05125 -0.00264 0.02376 0.00393 C14A 1 1.195469 0.348821 0.546869 -21.00000 0.06595 0.11964 = 0.06578 0.00742 0.03551 0.00665 AFIX 33 H14D 2 1.135397 0.317502 0.523544 -21.00000 -1.50000 H14E 2 1.153204 0.380988 0.514931 -21.00000 -1.50000 H14F 2 1.209492 0.354838 0.599360 -21.00000 -1.50000 AFIX 0 C15A 1 1.435589 0.384339 0.591228 -21.00000 0.07476 0.13313 = 0.05460 -0.00951 0.03082 -0.00592 AFIX 33 H15D 2 1.522326 0.376701 0.592442 -21.00000 -1.50000 H15E 2 1.451767 0.388251 0.644491 -21.00000 -1.50000 H15F 2 1.396581 0.417970 0.562453 -21.00000 -1.50000 AFIX 0 C16A 1 1.397500 0.282814 0.597966 -21.00000 0.06808 0.13205 = 0.04613 -0.00319 0.01944 0.00748 AFIX 33 H16D 2 1.334186 0.253004 0.570856 -21.00000 -1.50000 H16E 2 1.409976 0.286315 0.650513 -21.00000 -1.50000 H16F 2 1.485904 0.275331 0.601177 -21.00000 -1.50000 AFIX 0 N2A 3 1.307302 0.334544 0.467625 -21.00000 0.04448 0.10729 = 0.04883 0.00112 0.01884 0.00471 AU1A 6 0.975526 0.404049 0.324840 -21.00000 0.04095 0.08720 = 0.04740 0.00514 0.02156 0.00044 N3A 3 0.662135 0.407049 0.211314 -21.00000 0.04499 0.06172 = 0.05176 0.00385 0.02318 0.00163 C17A 1 0.767878 0.392223 0.283872 -21.00000 0.04334 0.06738 = 0.05388 0.00686 0.02629 -0.00011 C18A 1 0.534370 0.390456 0.204612 -21.00000 0.04277 0.07152 = 0.05873 0.00799 0.02430 -0.00028 AFIX 43 H18A 2 0.446073 0.397043 0.161787 -21.00000 -1.20000 AFIX 0 C19A 1 0.562722 0.363935 0.269996 -21.00000 0.04044 0.10156 = 0.06773 0.02429 0.02489 -0.00021 AFIX 43 H19A 2 0.497596 0.348876 0.282132 -21.00000 -1.20000 AFIX 0 N4A 3 0.704477 0.362252 0.317201 -21.00000 0.04240 0.08786 = 0.06064 0.01685 0.02524 0.00306 C32A 1 0.776257 0.329544 0.389791 -21.00000 0.05371 0.09060 = 0.06123 0.01420 0.02760 0.00208 C33A 1 0.806487 0.273347 0.381225 -21.00000 0.05326 0.09371 = 0.06264 0.01979 0.02886 0.00807 C34A 1 0.872293 0.242901 0.454201 -21.00000 0.05939 0.10882 = 0.06665 0.02286 0.03375 0.01215 AFIX 43 H34A 2 0.893384 0.205654 0.454445 -21.00000 -1.20000 AFIX 0 C35A 1 0.904061 0.269802 0.524459 -21.00000 0.06675 0.10993 = 0.06189 0.02402 0.03132 0.01652 AFIX 43 H35A 2 0.965106 0.252581 0.572041 -21.00000 -1.20000 AFIX 0 C36A 1 0.850555 0.320350 0.527731 -21.00000 0.05397 0.10735 = 0.06829 0.02034 0.03585 0.00763 AFIX 43 H36A 2 0.852636 0.332002 0.574135 -21.00000 -1.20000 AFIX 0 C37A 1 0.792300 0.354449 0.459758 -21.00000 0.04717 0.10134 = 0.06372 0.01473 0.03185 -0.00035 C38A 1 0.784296 0.249362 0.306554 -21.00000 0.07956 0.09843 = 0.06704 0.01933 0.03588 0.01468 AFIX 13 H38A 2 0.714865 0.271605 0.262487 -21.00000 -1.20000 AFIX 0 C39A 1 0.923570 0.250411 0.304023 -21.00000 0.08336 0.08509 = 0.07095 0.02954 0.04045 0.02258 AFIX 33 H39D 2 0.909177 0.234191 0.255264 -21.00000 -1.50000 H39E 2 0.993253 0.229748 0.348035 -21.00000 -1.50000 H39F 2 0.954232 0.287940 0.307208 -21.00000 -1.50000 AFIX 0 C40A 1 0.733023 0.189886 0.295864 -21.00000 0.09358 0.09873 = 0.07706 0.01982 0.03605 0.00742 AFIX 33 H40D 2 0.717653 0.176197 0.245604 -21.00000 -1.50000 H40E 2 0.647192 0.188483 0.297513 -21.00000 -1.50000 H40F 2 0.801886 0.167468 0.337731 -21.00000 -1.50000 AFIX 0 C41A 1 0.741260 0.412806 0.459536 -21.00000 0.06949 0.10352 = 0.07357 0.01623 0.04333 0.00704 AFIX 13 H41A 2 0.680257 0.424515 0.404576 -21.00000 -1.20000 AFIX 0 C42A 1 0.864992 0.452814 0.499195 -21.00000 0.08739 0.12043 = 0.10845 0.00132 0.05953 -0.01088 AFIX 33 H42D 2 0.831013 0.489562 0.497910 -21.00000 -1.50000 H42E 2 0.916922 0.452099 0.471213 -21.00000 -1.50000 H42F 2 0.924494 0.441824 0.553289 -21.00000 -1.50000 AFIX 0 C43A 1 0.657425 0.414726 0.505502 -21.00000 0.07966 0.12544 = 0.10317 0.00078 0.06072 -0.00485 AFIX 33 H43D 2 0.624747 0.451685 0.504394 -21.00000 -1.50000 H43E 2 0.716929 0.403600 0.559532 -21.00000 -1.50000 H43F 2 0.579118 0.390073 0.480805 -21.00000 -1.50000 AFIX 0 PART 1 SAME 0.04 0.01 F2a > F4a F2 5 0.167608 0.139670 0.416889 31.00000 0.09241 0.10150 = 0.05881 0.00308 0.02958 0.01773 F3 5 0.224775 0.194243 0.523286 31.00000 0.10656 0.09677 = 0.08077 -0.00224 0.04267 0.01782 F4 5 0.049746 0.134923 0.485572 31.00000 0.09227 0.10732 = 0.08348 0.00496 0.03325 0.01658 PART 2 F2A 5 0.231374 0.150608 0.437247 -31.00000 0.09241 0.10150 = 0.05881 0.00308 0.02958 0.01773 F3A 5 0.156297 0.191920 0.514259 -31.00000 0.10656 0.09677 = 0.08077 -0.00224 0.04267 0.01782 F4A 5 0.041603 0.119265 0.441359 -31.00000 0.09227 0.10732 = 0.08348 0.00496 0.03325 0.01658 HKLF 4 REM Compound X REM R1 = 0.0717 for 6558 Fo > 4sig(Fo) and 0.1172 for all 10147 data REM 597 parameters refined using 931 restraints END WGHT 0.0565 34.3880 REM Highest difference peak 2.513, deepest hole -0.991, 1-sigma level 0.199 Q1 1 1.2328 0.4592 0.3764 11.00000 0.05 2.51 Q2 1 0.9673 0.4521 0.3222 11.00000 0.05 2.35 Q3 1 0.9724 0.3564 0.3352 11.00000 0.05 2.23 Q4 1 1.2016 0.4146 0.3187 11.00000 0.05 2.11 Q5 1 1.2295 0.3686 0.3531 11.00000 0.05 1.96 Q6 1 0.9317 0.4234 0.2790 11.00000 0.05 1.89 Q7 1 1.0049 0.4016 0.3760 11.00000 0.05 1.77 Q8 1 1.2721 0.4052 0.4165 11.00000 0.05 1.77 Q9 1 0.9436 0.3739 0.2882 11.00000 0.05 1.48 Q10 1 1.1589 0.4006 0.3596 11.00000 0.05 1.28 Q11 1 0.6962 0.4186 0.2809 11.00000 0.05 1.01 Q12 1 0.8626 0.4070 0.2989 11.00000 0.05 1.00 Q13 1 1.0710 0.4042 0.3558 11.00000 0.05 0.98 Q14 1 0.0969 0.1158 0.4111 11.00000 0.05 0.76 Q15 1 0.4907 0.4049 0.4082 11.00000 0.05 0.76 Q16 1 0.6798 0.4160 0.3281 11.00000 0.05 0.62 Q17 1 0.0959 0.0982 0.5185 11.00000 0.05 0.60 Q18 1 1.1712 0.2774 0.5121 11.00000 0.05 0.60 Q19 1 1.1377 0.4989 0.2174 11.00000 0.05 0.59 Q20 1 0.7685 0.2709 0.1314 11.00000 0.05 0.59 ; _shelx_res_checksum 25258 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 F1 F 0.2608(11) 0.1038(4) 0.5424(5) 0.094(3) Uani 1 1 d . U . . . C23 C 0.6900(14) 0.4966(7) 0.0405(8) 0.069(3) Uani 1 1 d . U . . . H23 H 0.6993 0.5156 0.0015 0.083 Uiso 1 1 d R U . . . C20 C 0.6665(11) 0.4412(6) 0.1562(7) 0.054(2) Uani 1 1 d . U . . . C25 C 0.6624(12) 0.4980(6) 0.1564(8) 0.059(2) Uani 1 1 d . U . . . C21 C 0.6807(13) 0.4098(6) 0.1009(8) 0.060(3) Uani 1 1 d . U . . . B1 B 0.1759(15) 0.1421(6) 0.4884(8) 0.079(3) Uani 1 1 d D U . . . C24 C 0.6760(14) 0.5256(7) 0.0965(9) 0.069(3) Uani 1 1 d . U . . . H24 H 0.6741 0.5640 0.0950 0.083 Uiso 1 1 d R U . . . C29 C 0.6530(15) 0.5308(6) 0.2199(8) 0.068(3) Uani 1 1 d . U . . . H29 H 0.6168 0.5060 0.2456 0.082 Uiso 1 1 d R U . . . C26 C 0.6874(16) 0.3483(6) 0.1013(9) 0.071(3) Uani 1 1 d . U . . . H26 H 0.6561 0.3347 0.1377 0.085 Uiso 1 1 d R U . . . C22 C 0.6945(13) 0.4390(7) 0.0411(8) 0.066(3) Uani 1 1 d . U . . . H22 H 0.7046 0.4198 0.0025 0.079 Uiso 1 1 d R U . . . C28 C 0.5943(17) 0.3216(7) 0.0203(9) 0.080(4) Uani 1 1 d . U . . . H28A H 0.4991 0.3320 0.0022 0.096 Uiso 1 1 d R U . . . H28B H 0.6026 0.2821 0.0247 0.096 Uiso 1 1 d R U . . . H28C H 0.6221 0.3342 -0.0169 0.096 Uiso 1 1 d R U . . . C30 C 0.7971(16) 0.5500(8) 0.2832(10) 0.089(5) Uani 1 1 d . U . . . H30A H 0.8592 0.5189 0.3007 0.107 Uiso 1 1 d R U . . . H30B H 0.7919 0.5655 0.3274 0.107 Uiso 1 1 d R U . . . H30C H 0.8316 0.5774 0.2612 0.107 Uiso 1 1 d R U . . . C31 C 0.5532(15) 0.5800(6) 0.1878(9) 0.072(4) Uani 1 1 d . U . . . H31A H 0.5887 0.6063 0.1650 0.087 Uiso 1 1 d R U . . . H31B H 0.5444 0.5972 0.2298 0.087 Uiso 1 1 d R U . . . H31C H 0.4633 0.5672 0.1477 0.087 Uiso 1 1 d R U . . . C27 C 0.8380(17) 0.3283(8) 0.1336(11) 0.091(5) Uani 1 1 d . U . . . H27A H 0.8670 0.3359 0.0951 0.109 Uiso 1 1 d R U . . . H27B H 0.8436 0.2892 0.1437 0.109 Uiso 1 1 d R U . . . H27C H 0.8978 0.3475 0.1820 0.109 Uiso 1 1 d R U . . . Bi1 Bi 1.2306(6) 0.4179(2) 0.3672(4) 0.0620(5) Uani 0.70(2) 1 d D U P A 1 N1 N 1.1684(16) 0.4370(6) 0.2264(9) 0.061(3) Uani 0.70(2) 1 d D U P A 1 C1 C 1.2375(17) 0.3410(7) 0.3122(8) 0.063(2) Uani 0.70(2) 1 d D U P A 1 C2 C 1.205(6) 0.3407(8) 0.2315(12) 0.062(4) Uani 0.70(2) 1 d D U P A 1 C3 C 1.208(2) 0.2908(7) 0.1963(9) 0.060(5) Uani 0.70(2) 1 d D U P A 1 H3 H 1.1853 0.2902 0.1432 0.073 Uiso 0.70(2) 1 calc R U P A 1 C4 C 1.2437 0.2416 0.2400 0.076 Uani 0.70(2) 1 d D U P A 1 H4 H 1.2469 0.2084 0.2167 0.091 Uiso 0.70(2) 1 calc R U P A 1 C5 C 1.274(7) 0.2433(9) 0.3183(14) 0.073(6) Uani 0.70(2) 1 d D U P A 1 H5 H 1.2989 0.2108 0.3479 0.088 Uiso 0.70(2) 1 calc R U P A 1 C6 C 1.269(3) 0.2914(8) 0.3529(9) 0.061(5) Uani 0.70(2) 1 d D U P A 1 C7 C 1.171(5) 0.3935(8) 0.1906(12) 0.076(4) Uani 0.70(2) 1 d D U P A 1 H7 H 1.1522 0.3955 0.1382 0.091 Uiso 0.70(2) 1 calc R U P A 1 C8 C 1.144(2) 0.4932(8) 0.1914(11) 0.070(3) Uani 0.70(2) 1 d D U P A 1 C9 C 1.056(3) 0.5258(10) 0.2188(15) 0.077(4) Uani 0.70(2) 1 d D U P A 1 H9A H 1.1025 0.5268 0.2757 0.115 Uiso 0.70(2) 1 calc R U P A 1 H9B H 0.9663 0.5083 0.1992 0.115 Uiso 0.70(2) 1 calc R U P A 1 H9C H 1.0426 0.5629 0.1987 0.115 Uiso 0.70(2) 1 calc R U P A 1 C10 C 1.076(2) 0.4923(10) 0.1030(11) 0.077(5) Uani 0.70(2) 1 d D U P A 1 H10A H 1.1310 0.4703 0.0872 0.116 Uiso 0.70(2) 1 calc R U P A 1 H10B H 1.0692 0.5293 0.0835 0.116 Uiso 0.70(2) 1 calc R U P A 1 H10C H 0.9843 0.4766 0.0813 0.116 Uiso 0.70(2) 1 calc R U P A 1 C11 C 1.286(3) 0.5217(10) 0.2252(15) 0.084(5) Uani 0.70(2) 1 d D U P A 1 H11A H 1.3309 0.5216 0.2821 0.126 Uiso 0.70(2) 1 calc R U P A 1 H11B H 1.2730 0.5591 0.2064 0.126 Uiso 0.70(2) 1 calc R U P A 1 H11C H 1.3428 0.5022 0.2083 0.126 Uiso 0.70(2) 1 calc R U P A 1 C12 C 1.3011(18) 0.2932(6) 0.4369(7) 0.076(4) Uani 1 1 d D U . A 1 H12 H 1.3176 0.2611 0.4666 0.091 Uiso 1 1 calc R U . A 1 C13 C 1.336(2) 0.3461(9) 0.5511(9) 0.079(3) Uani 0.70(2) 1 d D U P A 1 C14 C 1.195(2) 0.3398(13) 0.5484(14) 0.082(4) Uani 0.70(2) 1 d D U P A 1 H14A H 1.1606 0.3029 0.5323 0.124 Uiso 0.70(2) 1 calc R U P A 1 H14B H 1.1296 0.3658 0.5111 0.124 Uiso 0.70(2) 1 calc R U P A 1 H14C H 1.2064 0.3469 0.6001 0.124 Uiso 0.70(2) 1 calc R U P A 1 C15 C 1.395(3) 0.4030(11) 0.5795(12) 0.088(5) Uani 0.70(2) 1 d D U P A 1 H15A H 1.4815 0.4068 0.5794 0.132 Uiso 0.70(2) 1 calc R U P A 1 H15B H 1.4100 0.4083 0.6323 0.132 Uiso 0.70(2) 1 calc R U P A 1 H15C H 1.3297 0.4301 0.5448 0.132 Uiso 0.70(2) 1 calc R U P A 1 C16 C 1.438(2) 0.3015(12) 0.6061(10) 0.086(5) Uani 0.70(2) 1 d D U P A 1 H16A H 1.3993 0.2655 0.5865 0.129 Uiso 0.70(2) 1 calc R U P A 1 H16B H 1.4512 0.3061 0.6587 0.129 Uiso 0.70(2) 1 calc R U P A 1 H16C H 1.5258 0.3050 0.6073 0.129 Uiso 0.70(2) 1 calc R U P A 1 N2 N 1.3051(17) 0.3412(7) 0.4668(7) 0.069(2) Uani 0.70(2) 1 d D U P A 1 Au1 Au 0.9635(6) 0.4054(5) 0.3268(5) 0.0586(6) Uani 0.70(2) 1 d D U P A 1 N3 N 0.6491(13) 0.4127(12) 0.2178(11) 0.053(4) Uani 0.70(2) 1 d D U P A 1 C17 C 0.7562(14) 0.3970(18) 0.2889(16) 0.054(6) Uani 0.70(2) 1 d D U P A 1 C18 C 0.5233(15) 0.392(3) 0.209(2) 0.058(5) Uani 0.70(2) 1 d D U P A 1 H18 H 0.4351 0.3960 0.1649 0.070 Uiso 0.70(2) 1 calc R U P A 1 C19 C 0.5536(16) 0.365(3) 0.275(2) 0.071(6) Uani 0.70(2) 1 d D U P A 1 H19 H 0.4896 0.3480 0.2862 0.085 Uiso 0.70(2) 1 calc R U P A 1 N4 N 0.6937(13) 0.3668(8) 0.3234(10) 0.064(3) Uani 0.70(2) 1 d D U P A 1 C32 C 0.7683(19) 0.3403(9) 0.4010(11) 0.064(4) Uani 0.70(2) 1 d D U P A 1 C33 C 0.818(2) 0.2854(10) 0.4028(12) 0.070(3) Uani 0.70(2) 1 d D U P A 1 C34 C 0.880(3) 0.2600(11) 0.4800(14) 0.077(4) Uani 0.70(2) 1 d D U P A 1 H34 H 0.9028 0.2227 0.4861 0.092 Uiso 0.70(2) 1 calc R U P A 1 C35 C 0.905(3) 0.2920(12) 0.5450(13) 0.080(5) Uani 0.70(2) 1 d D U P A 1 H35 H 0.9540 0.2758 0.5949 0.096 Uiso 0.70(2) 1 calc R U P A 1 C36 C 0.863(2) 0.3454(12) 0.5413(12) 0.074(4) Uani 0.70(2) 1 d D U P A 1 H36 H 0.8839 0.3644 0.5876 0.089 Uiso 0.70(2) 1 calc R U P A 1 C37 C 0.789(3) 0.3719(10) 0.4669(12) 0.069(3) Uani 0.70(2) 1 d D U P A 1 C38 C 0.792(3) 0.2543(10) 0.3323(14) 0.082(4) Uani 0.70(2) 1 d D U P A 1 H38 H 0.7264 0.2752 0.2853 0.098 Uiso 0.70(2) 1 calc R U P A 1 C39 C 0.931(3) 0.2471(12) 0.3302(15) 0.079(6) Uani 0.70(2) 1 d D U P A 1 H39A H 0.9137 0.2263 0.2839 0.118 Uiso 0.70(2) 1 calc R U P A 1 H39B H 0.9975 0.2277 0.3769 0.118 Uiso 0.70(2) 1 calc R U P A 1 H39C H 0.9678 0.2828 0.3285 0.118 Uiso 0.70(2) 1 calc R U P A 1 C40 C 0.732(3) 0.1972(11) 0.3294(17) 0.092(6) Uani 0.70(2) 1 d D U P A 1 H40A H 0.7159 0.1785 0.2819 0.138 Uiso 0.70(2) 1 calc R U P A 1 H40B H 0.6448 0.2009 0.3295 0.138 Uiso 0.70(2) 1 calc R U P A 1 H40C H 0.7960 0.1762 0.3748 0.138 Uiso 0.70(2) 1 calc R U P A 1 C41 C 0.738(3) 0.4314(10) 0.4579(14) 0.079(4) Uani 0.70(2) 1 d D U P A 1 H41 H 0.6749 0.4389 0.4016 0.094 Uiso 0.70(2) 1 calc R U P A 1 C42 C 0.862(3) 0.4715(12) 0.488(2) 0.100(7) Uani 0.70(2) 1 d D U P A 1 H42A H 0.8276 0.5088 0.4814 0.151 Uiso 0.70(2) 1 calc R U P A 1 H42B H 0.9101 0.4663 0.4589 0.151 Uiso 0.70(2) 1 calc R U P A 1 H42C H 0.9241 0.4647 0.5435 0.151 Uiso 0.70(2) 1 calc R U P A 1 C43 C 0.659(3) 0.4407(13) 0.505(2) 0.096(7) Uani 0.70(2) 1 d D U P A 1 H43A H 0.5817 0.4154 0.4864 0.144 Uiso 0.70(2) 1 calc R U P A 1 H43B H 0.6241 0.4780 0.4970 0.144 Uiso 0.70(2) 1 calc R U P A 1 H43C H 0.7208 0.4346 0.5605 0.144 Uiso 0.70(2) 1 calc R U P A 1 Bi1A Bi 1.2459(14) 0.4133(5) 0.3718(9) 0.0620(5) Uani 0.30(2) 1 d D U P A 2 N1A N 1.195(3) 0.4341(7) 0.2330(17) 0.061(3) Uani 0.30(2) 1 d D U P A 2 C1A C 1.251(3) 0.3369(9) 0.3151(11) 0.063(2) Uani 0.30(2) 1 d D U P A 2 C2A C 1.219(14) 0.3373(11) 0.234(2) 0.062(4) Uani 0.30(2) 1 d D U P A 2 C3A C 1.244(7) 0.2894(10) 0.2027(19) 0.060(5) Uani 0.30(2) 1 d D U P A 2 H3A H 1.2501 0.2912 0.1565 0.073 Uiso 0.30(2) 1 calc R U P A 2 C4A C 1.2595 0.2383 0.2418 0.076 Uani 0.30(2) 1 d D U P A 2 H4A H 1.2488 0.2050 0.2155 0.091 Uiso 0.30(2) 1 calc R U P A 2 C5A C 1.291(17) 0.2395(12) 0.320(3) 0.073(6) Uani 0.30(2) 1 d D U P A 2 H5A H 1.3066 0.2064 0.3478 0.088 Uiso 0.30(2) 1 calc R U P A 2 C6A C 1.300(8) 0.2882(10) 0.3577(15) 0.061(5) Uani 0.30(2) 1 d D U P A 2 C7A C 1.186(6) 0.3905(9) 0.1946(15) 0.052(6) Uani 0.30(2) 1 d D U P A 2 H7A H 1.1576 0.3925 0.1408 0.062 Uiso 0.30(2) 1 calc R U P A 2 C8A C 1.165(4) 0.4905(9) 0.1985(18) 0.070(3) Uani 0.30(2) 1 d D U P A 2 C9A C 1.047(6) 0.5155(18) 0.209(3) 0.077(4) Uani 0.30(2) 1 d D U P A 2 H9A1 H 1.0721 0.5146 0.2642 0.115 Uiso 0.30(2) 1 calc R U P A 2 H9A2 H 0.9627 0.4945 0.1789 0.115 Uiso 0.30(2) 1 calc R U P A 2 H9A3 H 1.0309 0.5531 0.1908 0.115 Uiso 0.30(2) 1 calc R U P A 2 C10A C 1.132(5) 0.4923(17) 0.115(2) 0.077(5) Uani 0.30(2) 1 d D U P A 2 H10D H 1.0500 0.4709 0.0828 0.116 Uiso 0.30(2) 1 calc R U P A 2 H10E H 1.2093 0.4772 0.1105 0.116 Uiso 0.30(2) 1 calc R U P A 2 H10F H 1.1170 0.5299 0.0965 0.116 Uiso 0.30(2) 1 calc R U P A 2 C11A C 1.297(5) 0.5255(16) 0.249(3) 0.084(5) Uani 0.30(2) 1 d D U P A 2 H11D H 1.3207 0.5230 0.3041 0.126 Uiso 0.30(2) 1 calc R U P A 2 H11E H 1.2787 0.5633 0.2324 0.126 Uiso 0.30(2) 1 calc R U P A 2 H11F H 1.3728 0.5118 0.2431 0.126 Uiso 0.30(2) 1 calc R U P A 2 C12A C 1.337(7) 0.2896(11) 0.4425(16) 0.076(4) Uani 0.30(2) 1 d D U P A 2 H12A H 1.3806 0.2598 0.4761 0.091 Uiso 0.30(2) 1 calc R U P A 2 C13A C 1.336(4) 0.3379(14) 0.5513(13) 0.079(3) Uani 0.30(2) 1 d D U P A 2 C14A C 1.195(4) 0.349(3) 0.547(3) 0.082(4) Uani 0.30(2) 1 d D U P A 2 H14D H 1.1354 0.3175 0.5235 0.124 Uiso 0.30(2) 1 calc R U P A 2 H14E H 1.1532 0.3810 0.5149 0.124 Uiso 0.30(2) 1 calc R U P A 2 H14F H 1.2095 0.3548 0.5994 0.124 Uiso 0.30(2) 1 calc R U P A 2 C15A C 1.436(6) 0.384(2) 0.591(2) 0.088(5) Uani 0.30(2) 1 d D U P A 2 H15D H 1.5223 0.3767 0.5924 0.132 Uiso 0.30(2) 1 calc R U P A 2 H15E H 1.4518 0.3883 0.6445 0.132 Uiso 0.30(2) 1 calc R U P A 2 H15F H 1.3966 0.4180 0.5625 0.132 Uiso 0.30(2) 1 calc R U P A 2 C16A C 1.397(6) 0.2828(19) 0.5980(18) 0.086(5) Uani 0.30(2) 1 d D U P A 2 H16D H 1.3342 0.2530 0.5709 0.129 Uiso 0.30(2) 1 calc R U P A 2 H16E H 1.4100 0.2863 0.6505 0.129 Uiso 0.30(2) 1 calc R U P A 2 H16F H 1.4859 0.2753 0.6012 0.129 Uiso 0.30(2) 1 calc R U P A 2 N2A N 1.307(3) 0.3345(12) 0.4676(10) 0.069(2) Uani 0.30(2) 1 d D U P A 2 Au1A Au 0.9755(15) 0.4040(12) 0.3248(12) 0.0586(6) Uani 0.30(2) 1 d D U P A 2 N3A N 0.662(2) 0.407(3) 0.211(2) 0.053(4) Uani 0.30(2) 1 d D U P A 2 C17A C 0.768(2) 0.392(4) 0.284(4) 0.054(6) Uani 0.30(2) 1 d D U P A 2 C18A C 0.534(3) 0.390(6) 0.205(5) 0.058(5) Uani 0.30(2) 1 d D U P A 2 H18A H 0.4461 0.3970 0.1618 0.070 Uiso 0.30(2) 1 calc R U P A 2 C19A C 0.563(3) 0.364(6) 0.270(5) 0.071(6) Uani 0.30(2) 1 d D U P A 2 H19A H 0.4976 0.3489 0.2821 0.085 Uiso 0.30(2) 1 calc R U P A 2 N4A N 0.704(2) 0.3623(17) 0.3172(19) 0.064(3) Uani 0.30(2) 1 d D U P A 2 C32A C 0.776(5) 0.3295(15) 0.3898(19) 0.069(3) Uani 0.30(2) 1 d D U P A 2 C33A C 0.806(6) 0.2733(17) 0.381(2) 0.070(3) Uani 0.30(2) 1 d D U P A 2 C34A C 0.872(6) 0.2429(17) 0.454(3) 0.077(4) Uani 0.30(2) 1 d D U P A 2 H34A H 0.8934 0.2057 0.4544 0.092 Uiso 0.30(2) 1 calc R U P A 2 C35A C 0.904(6) 0.270(2) 0.524(2) 0.080(5) Uani 0.30(2) 1 d D U P A 2 H35A H 0.9651 0.2526 0.5720 0.096 Uiso 0.30(2) 1 calc R U P A 2 C36A C 0.851(6) 0.320(2) 0.528(2) 0.074(4) Uani 0.30(2) 1 d D U P A 2 H36A H 0.8526 0.3320 0.5741 0.089 Uiso 0.30(2) 1 calc R U P A 2 C37A C 0.792(6) 0.3544(17) 0.460(2) 0.069(3) Uani 0.30(2) 1 d D U P A 2 C38A C 0.784(5) 0.2494(18) 0.307(2) 0.082(4) Uani 0.30(2) 1 d D U P A 2 H38A H 0.7149 0.2716 0.2625 0.098 Uiso 0.30(2) 1 calc R U P A 2 C39A C 0.924(6) 0.250(3) 0.304(4) 0.079(6) Uani 0.30(2) 1 d D U P A 2 H39D H 0.9092 0.2342 0.2553 0.118 Uiso 0.30(2) 1 calc R U P A 2 H39E H 0.9933 0.2297 0.3480 0.118 Uiso 0.30(2) 1 calc R U P A 2 H39F H 0.9542 0.2879 0.3072 0.118 Uiso 0.30(2) 1 calc R U P A 2 C40A C 0.733(7) 0.190(2) 0.296(4) 0.092(6) Uani 0.30(2) 1 d D U P A 2 H40D H 0.7177 0.1762 0.2456 0.138 Uiso 0.30(2) 1 calc R U P A 2 H40E H 0.6472 0.1885 0.2975 0.138 Uiso 0.30(2) 1 calc R U P A 2 H40F H 0.8019 0.1675 0.3377 0.138 Uiso 0.30(2) 1 calc R U P A 2 C41A C 0.741(6) 0.4128(17) 0.460(3) 0.079(4) Uani 0.30(2) 1 d D U P A 2 H41A H 0.6803 0.4245 0.4046 0.094 Uiso 0.30(2) 1 calc R U P A 2 C42A C 0.865(8) 0.453(2) 0.499(6) 0.100(7) Uani 0.30(2) 1 d D U P A 2 H42D H 0.8310 0.4896 0.4979 0.151 Uiso 0.30(2) 1 calc R U P A 2 H42E H 0.9169 0.4521 0.4712 0.151 Uiso 0.30(2) 1 calc R U P A 2 H42F H 0.9245 0.4418 0.5533 0.151 Uiso 0.30(2) 1 calc R U P A 2 C43A C 0.657(7) 0.415(3) 0.506(5) 0.096(7) Uani 0.30(2) 1 d D U P A 2 H43D H 0.6247 0.4517 0.5044 0.144 Uiso 0.30(2) 1 calc R U P A 2 H43E H 0.7169 0.4036 0.5595 0.144 Uiso 0.30(2) 1 calc R U P A 2 H43F H 0.5791 0.3901 0.4808 0.144 Uiso 0.30(2) 1 calc R U P A 2 F2 F 0.168(2) 0.1397(9) 0.4169(9) 0.087(4) Uani 0.538(15) 1 d D U P B 1 F3 F 0.225(2) 0.1942(7) 0.5233(12) 0.096(4) Uani 0.538(15) 1 d D U P B 1 F4 F 0.0497(17) 0.1349(9) 0.4856(13) 0.099(4) Uani 0.538(15) 1 d D U P B 1 F2A F 0.231(2) 0.1506(11) 0.4372(13) 0.087(4) Uani 0.462(15) 1 d D U P B 2 F3A F 0.156(3) 0.1919(8) 0.5143(15) 0.096(4) Uani 0.462(15) 1 d D U P B 2 F4A F 0.0416(18) 0.1193(9) 0.4414(14) 0.099(4) Uani 0.462(15) 1 d D 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 F1 0.101(6) 0.101(6) 0.061(4) 0.006(4) 0.026(4) 0.021(5) C23 0.054(6) 0.091(5) 0.061(4) 0.014(4) 0.028(4) 0.002(4) C20 0.042(5) 0.069(5) 0.046(4) 0.007(3) 0.018(4) 0.000(4) C25 0.044(5) 0.069(5) 0.060(5) 0.008(4) 0.021(5) 0.001(4) C21 0.050(6) 0.072(5) 0.051(5) 0.000(4) 0.021(5) 0.000(4) B1 0.086(6) 0.088(7) 0.055(5) 0.006(5) 0.027(5) 0.020(5) C24 0.058(7) 0.079(7) 0.067(6) 0.009(5) 0.028(5) -0.001(5) C29 0.067(6) 0.072(7) 0.062(6) 0.006(5) 0.028(5) 0.003(5) C26 0.078(7) 0.070(6) 0.059(6) -0.003(5) 0.028(5) -0.001(5) C22 0.055(6) 0.089(6) 0.046(5) 0.004(5) 0.018(5) 0.000(5) C28 0.082(8) 0.082(9) 0.066(7) -0.012(6) 0.028(6) -0.008(7) C30 0.071(7) 0.113(12) 0.076(8) -0.024(8) 0.029(6) 0.003(7) C31 0.070(7) 0.076(8) 0.074(8) 0.011(6) 0.038(6) 0.005(6) C27 0.079(7) 0.085(10) 0.088(10) -0.016(8) 0.025(7) 0.006(6) Bi1 0.0405(12) 0.0947(9) 0.0482(7) -0.0082(7) 0.0197(8) -0.0023(7) N1 0.035(6) 0.097(4) 0.051(4) -0.002(3) 0.020(4) -0.008(4) C1 0.040(5) 0.096(5) 0.047(4) -0.003(3) 0.017(4) -0.001(4) C2 0.040(11) 0.096(4) 0.046(4) -0.005(3) 0.018(5) -0.008(4) C3 0.033(14) 0.096(4) 0.048(5) -0.008(3) 0.016(6) -0.010(4) C4 0.071 0.097 0.062 -0.002 0.034 -0.006 C5 0.063(17) 0.099(6) 0.057(4) 0.003(4) 0.028(6) 0.007(5) C6 0.030(14) 0.098(5) 0.052(4) 0.001(3) 0.018(5) 0.002(4) C7 0.061(11) 0.106(4) 0.058(4) 0.001(3) 0.027(5) 0.003(4) C8 0.057(6) 0.093(6) 0.069(6) 0.003(4) 0.038(5) -0.002(4) C9 0.062(7) 0.110(10) 0.064(8) 0.006(7) 0.036(6) 0.008(7) C10 0.063(11) 0.106(11) 0.072(6) 0.003(5) 0.041(6) -0.003(8) C11 0.063(6) 0.100(9) 0.093(11) -0.002(7) 0.041(7) -0.007(6) C12 0.061(11) 0.106(4) 0.058(4) 0.001(3) 0.027(5) 0.003(4) C13 0.055(6) 0.126(8) 0.051(4) -0.003(4) 0.024(4) 0.004(5) C14 0.066(6) 0.120(12) 0.066(8) 0.007(7) 0.036(6) 0.007(6) C15 0.075(10) 0.133(10) 0.055(8) -0.010(7) 0.031(7) -0.006(8) C16 0.068(10) 0.132(10) 0.046(7) -0.003(7) 0.019(7) 0.007(8) N2 0.044(5) 0.107(6) 0.049(4) 0.001(3) 0.019(3) 0.005(4) Au1 0.0410(10) 0.0872(7) 0.0474(5) 0.0051(4) 0.0216(7) 0.0004(11) N3 0.045(4) 0.062(8) 0.052(4) 0.004(5) 0.023(3) 0.002(4) C17 0.043(4) 0.067(11) 0.054(5) 0.007(7) 0.026(3) 0.000(4) C18 0.043(4) 0.072(10) 0.059(6) 0.008(6) 0.024(4) 0.000(5) C19 0.040(4) 0.102(12) 0.068(6) 0.024(7) 0.025(4) 0.000(5) N4 0.042(4) 0.088(7) 0.061(4) 0.017(4) 0.025(3) 0.003(4) C32 0.038(6) 0.095(7) 0.063(5) 0.019(5) 0.028(5) 0.003(5) C33 0.053(7) 0.094(6) 0.063(7) 0.020(5) 0.029(6) 0.008(5) C34 0.059(7) 0.109(9) 0.067(7) 0.023(6) 0.034(7) 0.012(7) C35 0.067(9) 0.110(10) 0.062(7) 0.024(6) 0.031(7) 0.017(8) C36 0.054(8) 0.107(10) 0.068(6) 0.020(6) 0.036(6) 0.008(9) C37 0.047(6) 0.101(8) 0.064(5) 0.015(5) 0.032(4) 0.000(6) C38 0.080(7) 0.098(8) 0.067(8) 0.019(6) 0.036(7) 0.015(6) C39 0.083(8) 0.085(11) 0.071(15) 0.030(11) 0.040(10) 0.023(7) C40 0.094(10) 0.099(8) 0.077(15) 0.020(8) 0.036(11) 0.007(7) C41 0.069(7) 0.104(9) 0.074(8) 0.016(6) 0.043(6) 0.007(7) C42 0.087(9) 0.120(12) 0.108(17) 0.001(12) 0.060(11) -0.011(10) C43 0.080(9) 0.125(17) 0.103(12) 0.001(13) 0.061(10) -0.005(12) Bi1A 0.0405(12) 0.0947(9) 0.0482(7) -0.0082(7) 0.0197(8) -0.0023(7) N1A 0.035(6) 0.097(4) 0.051(4) -0.002(3) 0.020(4) -0.008(4) C1A 0.040(5) 0.096(5) 0.047(4) -0.003(3) 0.017(4) -0.001(4) C2A 0.040(11) 0.096(4) 0.046(4) -0.005(3) 0.018(5) -0.008(4) C3A 0.033(14) 0.096(4) 0.048(5) -0.008(3) 0.016(6) -0.010(4) C4A 0.071 0.097 0.062 -0.002 0.034 -0.006 C5A 0.063(17) 0.099(6) 0.057(4) 0.003(4) 0.028(6) 0.007(5) C6A 0.030(14) 0.098(5) 0.052(4) 0.001(3) 0.018(5) 0.002(4) C7A 0.014(14) 0.095(6) 0.045(8) -0.004(5) 0.013(8) -0.013(6) C8A 0.057(6) 0.093(6) 0.069(6) 0.003(4) 0.038(5) -0.002(4) C9A 0.062(7) 0.110(10) 0.064(8) 0.006(7) 0.036(6) 0.008(7) C10A 0.063(11) 0.106(11) 0.072(6) 0.003(5) 0.041(6) -0.003(8) C11A 0.063(6) 0.100(9) 0.093(11) -0.002(7) 0.041(7) -0.007(6) C12A 0.061(11) 0.106(4) 0.058(4) 0.001(3) 0.027(5) 0.003(4) C13A 0.055(6) 0.126(8) 0.051(4) -0.003(4) 0.024(4) 0.004(5) C14A 0.066(6) 0.120(12) 0.066(8) 0.007(7) 0.036(6) 0.007(6) C15A 0.075(10) 0.133(10) 0.055(8) -0.010(7) 0.031(7) -0.006(8) C16A 0.068(10) 0.132(10) 0.046(7) -0.003(7) 0.019(7) 0.007(8) N2A 0.044(5) 0.107(6) 0.049(4) 0.001(3) 0.019(3) 0.005(4) Au1A 0.0410(10) 0.0872(7) 0.0474(5) 0.0051(4) 0.0216(7) 0.0004(11) N3A 0.045(4) 0.062(8) 0.052(4) 0.004(5) 0.023(3) 0.002(4) C17A 0.043(4) 0.067(11) 0.054(5) 0.007(7) 0.026(3) 0.000(4) C18A 0.043(4) 0.072(10) 0.059(6) 0.008(6) 0.024(4) 0.000(5) C19A 0.040(4) 0.102(12) 0.068(6) 0.024(7) 0.025(4) 0.000(5) N4A 0.042(4) 0.088(7) 0.061(4) 0.017(4) 0.025(3) 0.003(4) C32A 0.054(6) 0.091(5) 0.061(4) 0.014(4) 0.028(4) 0.002(4) C33A 0.053(7) 0.094(6) 0.063(7) 0.020(5) 0.029(6) 0.008(5) C34A 0.059(7) 0.109(9) 0.067(7) 0.023(6) 0.034(7) 0.012(7) C35A 0.067(9) 0.110(10) 0.062(7) 0.024(6) 0.031(7) 0.017(8) C36A 0.054(8) 0.107(10) 0.068(6) 0.020(6) 0.036(6) 0.008(9) C37A 0.047(6) 0.101(8) 0.064(5) 0.015(5) 0.032(4) 0.000(6) C38A 0.080(7) 0.098(8) 0.067(8) 0.019(6) 0.036(7) 0.015(6) C39A 0.083(8) 0.085(11) 0.071(15) 0.030(11) 0.040(10) 0.023(7) C40A 0.094(10) 0.099(8) 0.077(15) 0.020(8) 0.036(11) 0.007(7) C41A 0.069(7) 0.104(9) 0.074(8) 0.016(6) 0.043(6) 0.007(7) C42A 0.087(9) 0.120(12) 0.108(17) 0.001(12) 0.060(11) -0.011(10) C43A 0.080(9) 0.125(17) 0.103(12) 0.001(13) 0.061(10) -0.005(12) F2 0.092(10) 0.102(8) 0.059(6) 0.003(5) 0.030(7) 0.018(7) F3 0.107(11) 0.097(6) 0.081(7) -0.002(5) 0.043(8) 0.018(6) F4 0.092(6) 0.107(9) 0.083(8) 0.005(6) 0.033(5) 0.017(5) F2A 0.092(10) 0.102(8) 0.059(6) 0.003(5) 0.030(7) 0.018(7) F3A 0.107(11) 0.097(6) 0.081(7) -0.002(5) 0.043(8) 0.018(6) F4A 0.092(6) 0.107(9) 0.083(8) 0.005(6) 0.033(5) 0.017(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' B B 0.0013 0.0007 '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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 '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 1 0 0 0.197 -1 0 0 0.060 -1 0 1 0.137 1 0 -1 0.093 -1 -1 1 0.141 1 1 -1 0.108 0 1 0 0.128 0 -1 0 0.094 -1 1 1 0.146 1 -1 -1 0.093 0 1 1 0.244 0 -1 -1 0.062 -1 1 -1 0.084 1 -1 1 0.235 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C24 C23 C22 121.7(14) C24 C23 H23 119.4 C22 C23 H23 118.9 N3A C20 C25 126(4) N3A C20 C21 109(4) C25 C20 C21 124.6(12) C25 C20 N3 116.8(16) C21 C20 N3 118.6(17) C20 C25 C24 117.1(13) C20 C25 C29 123.0(12) C24 C25 C29 119.8(13) C20 C21 C22 116.8(13) C20 C21 C26 124.7(13) C22 C21 C26 118.4(13) F2 B1 F1 115.7(15) F3A B1 F1 119.5(15) F2 B1 F4 113.4(15) F1 B1 F4 104.0(13) F2 B1 F3 110.5(15) F1 B1 F3 106.6(14) F4 B1 F3 105.9(15) F3A B1 F2A 109.2(15) F1 B1 F2A 105.5(14) F3A B1 F4A 106.2(16) F1 B1 F4A 109.5(15) F2A B1 F4A 106.3(15) C23 C24 C25 120.7(15) C23 C24 H24 119.9 C25 C24 H24 119.4 C25 C29 C30 110.8(12) C25 C29 C31 113.7(12) C30 C29 C31 110.2(14) C25 C29 H29 107.3 C30 C29 H29 107.4 C31 C29 H29 107.1 C21 C26 C28 114.2(13) C21 C26 C27 111.0(13) C28 C26 C27 109.2(13) C21 C26 H26 107.8 C28 C26 H26 107.4 C27 C26 H26 106.9 C23 C22 C21 119.1(13) C23 C22 H22 120.6 C21 C22 H22 120.3 C26 C28 H28A 108.9 C26 C28 H28B 110.0 H28A C28 H28B 109.5 C26 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C29 C30 H30A 108.9 C29 C30 H30B 110.0 H30A C30 H30B 109.5 C29 C30 H30C 109.6 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C29 C31 H31A 109.3 C29 C31 H31B 110.1 H31A C31 H31B 109.5 C29 C31 H31C 109.0 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C26 C27 H27A 109.1 C26 C27 H27B 110.0 H27A C27 H27B 109.5 C26 C27 H27C 109.3 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C1 Bi1 N1 71.4(5) C1 Bi1 N2 70.3(5) N1 Bi1 N2 141.7(4) C1 Bi1 Au1 93.3(4) N1 Bi1 Au1 91.6(3) N2 Bi1 Au1 92.3(3) C7 N1 C8 124.0(13) C7 N1 Bi1 112.0(11) C8 N1 Bi1 123.8(10) C6 C1 C2 118.6(14) C6 C1 Bi1 121.8(10) C2 C1 Bi1 119.6(12) C3 C2 C1 119.1(15) C3 C2 C7 123.9(13) C1 C2 C7 117.0(14) C2 C3 C4 120.7(12) C2 C3 H3 119.7 C4 C3 H3 119.7 C5 C4 C3 118.7(10) C5 C4 H4 120.6 C3 C4 H4 120.6 C6 C5 C4 121.3(15) C6 C5 H5 119.3 C4 C5 H5 119.3 C5 C6 C1 121.6(14) C5 C6 C12 121.4(15) C1 C6 C12 117.0(14) N1 C7 C2 120.0(14) N1 C7 H7 120.0 C2 C7 H7 120.0 N1 C8 C10 112.6(15) N1 C8 C11 107.4(14) C10 C8 C11 109.2(15) N1 C8 C9 108.6(13) C10 C8 C9 111.0(15) C11 C8 C9 107.9(15) C8 C9 H9A 109.5 C8 C9 H9B 109.5 H9A C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C8 C10 H10A 109.5 C8 C10 H10B 109.5 H10A C10 H10B 109.5 C8 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C8 C11 H11A 109.5 C8 C11 H11B 109.5 H11A C11 H11B 109.5 C8 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 N2 C12 C6 117.2(13) N2 C12 H12 121.4 C6 C12 H12 121.4 N2 C13 C15 107.4(15) N2 C13 C14 105.4(12) C15 C13 C14 110.2(17) N2 C13 C16 113.5(15) C15 C13 C16 110.8(17) C14 C13 C16 109.4(16) C13 C14 H14A 109.5 C13 C14 H14B 109.5 H14A C14 H14B 109.5 C13 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C13 C15 H15A 109.5 C13 C15 H15B 109.5 H15A C15 H15B 109.5 C13 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C13 C16 H16A 109.5 C13 C16 H16B 109.5 H16A C16 H16B 109.5 C13 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C12 N2 C13 120.0(14) C12 N2 Bi1 113.3(9) C13 N2 Bi1 126.4(11) C17 Au1 Bi1 176.5(7) C17 N3 C18 109.8(11) C17 N3 C20 124.1(11) C18 N3 C20 125.7(12) N3 C17 N4 104.4(11) N3 C17 Au1 126.9(10) N4 C17 Au1 128.0(10) C19 C18 N3 106.9(12) C19 C18 H18 126.5 N3 C18 H18 126.5 C18 C19 N4 108.5(12) C18 C19 H19 125.8 N4 C19 H19 125.8 C19 N4 C17 110.4(11) C19 N4 C32 125.0(12) C17 N4 C32 124.6(11) C37 C32 C33 126.4(15) C37 C32 N4 116.8(16) C33 C32 N4 116.7(16) C32 C33 C34 113.7(19) C32 C33 C38 123.9(15) C34 C33 C38 122(2) C35 C34 C33 119(2) C35 C34 H34 120.4 C33 C34 H34 120.4 C36 C35 C34 124.8(18) C36 C35 H35 117.6 C34 C35 H35 117.6 C35 C36 C37 120(2) C35 C36 H36 120.1 C37 C36 H36 120.1 C32 C37 C36 115.5(19) C32 C37 C41 121.6(15) C36 C37 C41 122.8(18) C33 C38 C40 112.6(19) C33 C38 C39 109.8(17) C40 C38 C39 108.3(18) C33 C38 H38 108.7 C40 C38 H38 108.7 C39 C38 H38 108.7 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 C42 110.6(16) C37 C41 C43 110.4(17) C42 C41 C43 109.2(19) C37 C41 H41 108.8 C42 C41 H41 108.8 C43 C41 H41 108.8 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 C1A Bi1A N2A 70.2(5) C1A Bi1A N1A 71.2(6) N2A Bi1A N1A 141.3(6) C1A Bi1A Au1A 93.3(6) N2A Bi1A Au1A 92.3(5) N1A Bi1A Au1A 91.4(5) C7A N1A C8A 124.5(16) C7A N1A Bi1A 111.8(11) C8A N1A Bi1A 123.4(13) C6A C1A C2A 118.4(17) C6A C1A Bi1A 121.6(11) C2A C1A Bi1A 119.7(12) C3A C2A C1A 119(2) C3A C2A C7A 123(2) C1A C2A C7A 116.9(15) C2A C3A C4A 119(2) C2A C3A H3A 120.5 C4A C3A H3A 120.5 C5A C4A C3A 118.0(14) C5A C4A H4A 121.0 C3A C4A H4A 121.0 C6A C5A C4A 121.2(18) C6A C5A H5A 119.4 C4A C5A H5A 119.4 C5A C6A C1A 121(2) C5A C6A C12A 121.3(17) C1A C6A C12A 117.0(15) N1A C7A C2A 120.0(15) N1A C7A H7A 120.0 C2A C7A H7A 120.0 C10A C8A N1A 114(2) C10A C8A C9A 112(2) N1A C8A C9A 108.4(17) C10A C8A C11A 109(2) N1A C8A C11A 106.6(19) C9A C8A C11A 106.9(19) C8A C9A H9A1 109.5 C8A C9A H9A2 109.5 H9A1 C9A H9A2 109.5 C8A C9A H9A3 109.5 H9A1 C9A H9A3 109.5 H9A2 C9A H9A3 109.5 C8A C10A H10D 109.5 C8A C10A H10E 109.5 H10D C10A H10E 109.5 C8A C10A H10F 109.5 H10D C10A H10F 109.5 H10E C10A H10F 109.5 C8A C11A H11D 109.5 C8A C11A H11E 109.5 H11D C11A H11E 109.5 C8A C11A H11F 109.5 H11D C11A H11F 109.5 H11E C11A H11F 109.5 N2A C12A C6A 116.7(17) N2A C12A H12A 121.6 C6A C12A H12A 121.6 N2A C13A C15A 108(2) N2A C13A C14A 106.1(17) C15A C13A C14A 111(2) N2A C13A C16A 112.5(19) C15A C13A C16A 110(2) C14A C13A C16A 108(2) C13A C14A H14D 109.5 C13A C14A H14E 109.5 H14D C14A H14E 109.5 C13A C14A H14F 109.5 H14D C14A H14F 109.5 H14E C14A H14F 109.5 C13A C15A H15D 109.5 C13A C15A H15E 109.5 H15D C15A H15E 109.5 C13A C15A H15F 109.5 H15D C15A H15F 109.5 H15E C15A H15F 109.5 C13A C16A H16D 109.5 C13A C16A H16E 109.5 H16D C16A H16E 109.5 C13A C16A H16F 109.5 H16D C16A H16F 109.5 H16E C16A H16F 109.5 C12A N2A C13A 119.6(15) C12A N2A Bi1A 112.7(11) C13A N2A Bi1A 126.7(13) C17A Au1A Bi1A 176(4) C17A N3A C20 129(2) C17A N3A C18A 109.3(14) C20 N3A C18A 121.1(19) N3A C17A N4A 104.5(13) N3A C17A Au1A 126.3(17) N4A C17A Au1A 128.7(15) C19A C18A N3A 107.3(14) C19A C18A H18A 126.4 N3A C18A H18A 126.4 C18A C19A N4A 108.2(15) C18A C19A H19A 125.9 N4A C19A H19A 125.9 C17A N4A C19A 110.3(13) C17A N4A C32A 125.5(18) C19A N4A C32A 124.0(18) C37A C32A C33A 126.2(18) C37A C32A N4A 116(2) C33A C32A N4A 116.8(19) C32A C33A C34A 114(2) C32A C33A C38A 124(2) C34A C33A C38A 122(2) C35A C34A C33A 119(2) C35A C34A H34A 120.5 C33A C34A H34A 120.5 C36A C35A C34A 124(2) C36A C35A H35A 118.1 C34A C35A H35A 118.1 C35A C36A C37A 119(2) C35A C36A H36A 120.4 C37A C36A H36A 120.4 C32A C37A C36A 115(2) C32A C37A C41A 121.5(18) C36A C37A C41A 123(2) C33A C38A C40A 112(3) C33A C38A C39A 110(2) C40A C38A C39A 108(2) C33A C38A H38A 108.8 C40A C38A H38A 108.8 C39A C38A H38A 108.8 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 C42A 110(2) C37A C41A C43A 110(2) C42A C41A C43A 109(3) C37A C41A H41A 109.1 C42A C41A H41A 109.1 C43A C41A H41A 109.1 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 F1 B1 1.366(18) C23 C24 1.36(2) C23 C22 1.39(2) C23 H23 0.9301 C20 N3A 1.37(3) C20 C25 1.374(19) C20 C21 1.383(18) C20 N3 1.469(19) C25 C24 1.406(19) C25 C29 1.507(19) C21 C22 1.425(19) C21 C26 1.49(2) B1 F2 1.342(14) B1 F3A 1.361(15) B1 F4 1.371(15) B1 F3 1.407(15) B1 F2A 1.409(15) B1 F4A 1.412(15) C24 H24 0.9302 C29 C30 1.52(2) C29 C31 1.53(2) C29 H29 0.9801 C26 C28 1.53(2) C26 C27 1.53(2) C26 H26 0.9799 C22 H22 0.9300 C28 H28A 0.9600 C28 H28B 0.9602 C28 H28C 0.9598 C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9599 C31 H31A 0.9598 C31 H31B 0.9599 C31 H31C 0.9601 C27 H27A 0.9599 C27 H27B 0.9599 C27 H27C 0.9600 Bi1 C1 2.163(16) Bi1 N1 2.503(12) Bi1 N2 2.506(13) Bi1 Au1 2.659(5) N1 C7 1.27(2) N1 C8 1.48(2) C1 C6 1.38(2) C1 C2 1.420(18) C2 C3 1.39(2) C2 C7 1.45(2) C3 C4 1.400(17) C3 H3 0.9300 C4 C5 1.381(16) C4 H4 0.9300 C5 C6 1.36(2) C5 H5 0.9300 C6 C12 1.484(18) C7 H7 0.9300 C8 C10 1.49(2) C8 C11 1.53(2) C8 C9 1.53(2) C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C10 H10A 0.9600 C10 H10B 0.9600 C10 H10C 0.9600 C11 H11A 0.9600 C11 H11B 0.9600 C11 H11C 0.9600 C12 N2 1.289(13) C12 H12 0.9300 C13 N2 1.495(18) C13 C15 1.50(3) C13 C14 1.54(2) C13 C16 1.54(3) C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C15 H15A 0.9600 C15 H15B 0.9600 C15 H15C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 Au1 C17 2.033(12) N3 C17 1.353(17) N3 C18 1.401(18) C17 N4 1.378(17) C18 C19 1.32(2) C18 H18 0.9300 C19 N4 1.355(18) C19 H19 0.9300 N4 C32 1.459(18) C32 C37 1.41(3) C32 C33 1.43(3) C33 C34 1.44(2) C33 C38 1.46(3) C34 C35 1.38(3) C34 H34 0.9300 C35 C36 1.36(3) C35 H35 0.9300 C36 C37 1.41(2) C36 H36 0.9300 C37 C41 1.52(3) C38 C40 1.52(3) C38 C39 1.56(3) 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 C42 1.53(3) C41 C43 1.56(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 Bi1A C1A 2.164(19) Bi1A N2A 2.508(18) Bi1A N1A 2.510(17) Bi1A Au1A 2.657(13) N1A C7A 1.27(2) N1A C8A 1.48(2) C1A C6A 1.39(2) C1A C2A 1.42(2) C2A C3A 1.40(3) C2A C7A 1.45(2) C3A C4A 1.42(2) C3A H3A 0.9300 C4A C5A 1.38(2) C4A H4A 0.9300 C5A C6A 1.36(3) C5A H5A 0.9300 C6A C12A 1.48(2) C7A H7A 0.9300 C8A C10A 1.48(3) C8A C9A 1.54(3) C8A C11A 1.54(3) C9A H9A1 0.9600 C9A H9A2 0.9600 C9A H9A3 0.9600 C10A H10D 0.9600 C10A H10E 0.9600 C10A H10F 0.9600 C11A H11D 0.9600 C11A H11E 0.9600 C11A H11F 0.9600 C12A N2A 1.299(16) C12A H12A 0.9300 C13A N2A 1.49(2) C13A C15A 1.49(4) C13A C14A 1.53(3) C13A C16A 1.56(3) C14A H14D 0.9600 C14A H14E 0.9600 C14A H14F 0.9600 C15A H15D 0.9600 C15A H15E 0.9600 C15A H15F 0.9600 C16A H16D 0.9600 C16A H16E 0.9600 C16A H16F 0.9600 Au1A C17A 2.036(16) N3A C17A 1.36(2) N3A C18A 1.40(2) C17A N4A 1.37(2) C18A C19A 1.31(3) C18A H18A 0.9300 C19A N4A 1.37(2) C19A H19A 0.9300 N4A C32A 1.46(2) C32A C37A 1.41(3) C32A C33A 1.43(3) C33A C34A 1.43(3) C33A C38A 1.46(3) C34A C35A 1.39(4) C34A H34A 0.9300 C35A C36A 1.37(4) C35A H35A 0.9300 C36A C37A 1.41(3) C36A H36A 0.9300 C37A C41A 1.52(3) C38A C40A 1.52(4) C38A C39A 1.56(4) 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 C42A 1.53(4) C41A C43A 1.56(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