# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 data_global #------------------------------------------------------------------------- data_kcd802_I #TrackingRef 'kcd802_1.cif' #_database_code_depnum_ccdc_archive 'CCDC xxxxxx' _iucr_refine_instructions_details ; TITL CK-GdCr-dimer CELL 0.71073 12.5753 19.9051 21.3615 85.4415 81.5184 86.2911 ZERR 4 0.0090 0.0311 0.0394 0.1290 0.1070 0.1020 LATT 1 SFAC C H Cr Gd F N O Cl DISP C 0.00330 0.00160 DISP H 0.00000 0.00000 DISP Cr 0.32090 0.62360 DISP Gd -0.16530 3.90350 DISP F 0.01710 0.01030 DISP N 0.00610 0.00330 DISP O 0.01060 0.00600 DISP Cl 0.14840 0.15850 UNIT 161.4 97.4 4 4 104 16 32 4.2 LIST 4 ACTA TEMP -151 BOND $H FMAP 2 PLAN -20 L.S. 12 OMIT -3.0000 60 OMIT 0 -1 1 OMIT 0 1 1 OMIT 1 0 1 OMIT 1 1 1 OMIT 0 0 2 OMIT 1 1 0 OMIT 1 0 0 OMIT -1 1 0 WGHT .082100 118.987511 FVAR .31255 .69883 CR1 3 .493962 .201126 .629416 11.00000 .02578 .02989 = .03313 -.01134 -.00799 .00047 GD1 4 .657983 .350950 .702688 11.00000 .02086 .02780 = .03443 -.01116 -.00914 .00275 F1 5 .565339 .268630 .663097 11.00000 .02449 .02372 = .03339 -.00484 -.00898 .00327 F3 5 .426214 .135114 .596892 11.00000 .04150 .03692 = .04015 -.01922 -.00940 -.00500 CR2 3 1.046755 .665385 .889911 11.00000 .02656 .03549 = .03635 -.00811 -.01428 .00778 GD2 4 .863878 .832631 .813103 11.00000 .02277 .03212 = .03501 -.00756 -.01169 .00498 F2 5 .963703 .741080 .856899 11.00000 .02485 .04015 = .03964 -.01231 -.01430 .00409 F4 5 1.125284 .591652 .920586 11.00000 .03413 .04301 = .05173 -.00699 -.01579 .01326 N1 6 .395413 .273029 .586096 11.00000 .02771 .03894 = .03890 -.01453 -.01003 .00447 N2 6 .605528 .202714 .547317 11.00000 .02701 .03163 = .02478 -.00139 -.00402 .00109 N3 6 .586727 .126123 .671207 11.00000 .03220 .03522 = .03825 -.01373 -.00564 .00043 N4 6 .377968 .195753 .709056 11.00000 .02097 .03426 = .02788 -.00931 -.00348 -.00245 N5 6 .928013 .651785 .967290 11.00000 .03498 .03376 = .03807 -.00155 -.01365 .00139 N6 6 .973207 .601853 .839106 11.00000 .02411 .03197 = .03108 -.01350 -.00499 .00411 N7 6 1.170247 .675696 .813915 11.00000 .02211 .04417 = .04346 -.01423 -.01216 .00146 N8 6 1.128493 .729290 .937776 11.00000 .03038 .05153 = .03164 -.00658 -.01575 .00467 O1 7 .672975 .367158 .587699 11.00000 .02652 .03599 = .04835 -.00907 -.01102 -.00080 O2 7 .836642 .391470 .659445 11.00000 .02964 .02828 = .04936 -.01677 -.01314 .00703 O3 7 .655300 .471951 .672529 11.00000 .02110 .03962 = .04245 -.01209 -.00936 .00894 O4 7 .471775 .392506 .699229 11.00000 .02265 .02463 = .05380 -.01054 -.01233 .00425 O5 7 .595565 .419753 .793059 11.00000 .02826 .03489 = .04631 -.01289 -.00134 .00205 O6 7 .575017 .279726 .790998 11.00000 .03010 .02970 = .03984 -.01461 -.00698 -.00112 O7 7 .783585 .255730 .681176 11.00000 .02193 .03081 = .06060 -.01195 -.01622 .01340 O8 7 .781945 .338471 .782695 11.00000 .02960 .05405 = .03949 -.01299 -.00985 .00221 O9 7 .737349 .757199 .871957 11.00000 .03023 .03244 = .04567 -.00120 -.01349 .00105 O10 7 .705076 .899118 .859339 11.00000 .03133 .04096 = .04790 -.00620 -.00354 .00247 O11 7 .885792 .857369 .918323 11.00000 .04474 .03737 = .03967 -.00871 -.01386 .00879 O12 7 .899621 .952697 .814460 11.00000 .03390 .03598 = .04683 -.01105 -.01231 .00478 O13 7 1.052390 .849986 .786170 11.00000 .03786 .02783 = .06147 .00287 -.01294 .00276 O14 7 .895820 .888340 .705755 11.00000 .03255 .04011 = .03763 -.00980 -.00808 .00456 O15 7 .904059 .748814 .734121 11.00000 .03172 .03763 = .03929 -.01036 -.02001 .00532 O16 7 .709978 .826279 .756926 11.00000 .03207 .05190 = .03389 -.00210 -.01756 .00691 C2 1 .613312 .067719 .642898 11.00000 .03670 .03472 = .03375 -.00825 -.00462 -.00338 AFIX 43 H2 2 .595452 .063591 .601735 11.00000 -1.20000 AFIX 0 C3 1 .665100 .014762 .672150 11.00000 .05556 .02932 = .06340 -.01763 -.01144 .00776 AFIX 43 H3 2 .682663 -.025826 .651421 11.00000 -1.20000 AFIX 0 C4 1 .692263 .019856 .732014 11.00000 .07370 .03004 = .07982 -.00424 -.03262 .01841 AFIX 43 H4 2 .729562 -.016414 .752668 11.00000 -1.20000 AFIX 0 C5 1 .663379 .079348 .760694 11.00000 .05199 .04471 = .04678 -.00834 -.01520 .00000 AFIX 43 H5 2 .678569 .083888 .802372 11.00000 -1.20000 AFIX 0 C6 1 .612824 .131929 .729231 11.00000 .03756 .02882 = .04332 -.00471 -.01575 .00126 AFIX 43 H6 2 .595928 .173244 .748824 11.00000 -1.20000 AFIX 0 C7 1 .296897 .258819 .576557 11.00000 .03332 .05883 = .04542 -.01243 -.01549 .00535 AFIX 43 H7 2 .270720 .216383 .593249 11.00000 -1.20000 AFIX 0 C8 1 .232249 .301416 .544477 11.00000 .03859 .04875 = .06859 -.00500 -.01938 .00338 AFIX 43 H8 2 .162924 .288951 .538604 11.00000 -1.20000 AFIX 0 C9 1 .269112 .362951 .520659 11.00000 .03263 .07407 = .04904 -.01487 -.01804 .02153 AFIX 43 H9 2 .226496 .393792 .497220 11.00000 -1.20000 AFIX 0 C10 1 .368920 .378924 .531467 11.00000 .05666 .04155 = .04126 -.00981 -.00463 .00682 AFIX 43 H10 2 .395313 .421691 .516111 11.00000 -1.20000 AFIX 0 C11 1 .430783 .333881 .564129 11.00000 .03592 .02460 = .04434 -.01072 -.01514 .00755 AFIX 43 H11 2 .499677 .345758 .571390 11.00000 -1.20000 AFIX 0 C12 1 .338755 .251473 .737593 11.00000 .03776 .02851 = .03948 -.01069 -.01439 .00241 AFIX 43 H12 2 .370843 .293006 .723797 11.00000 -1.20000 AFIX 0 C13 1 .254024 .250786 .785975 11.00000 .01783 .06408 = .04514 -.00973 -.00402 .00459 AFIX 43 H13 2 .227658 .291333 .804902 11.00000 -1.20000 AFIX 0 C14 1 .207277 .190621 .806988 11.00000 .02528 .07489 = .03912 -.00059 -.00895 -.00252 AFIX 43 H14 2 .147533 .188998 .839861 11.00000 -1.20000 AFIX 0 C15 1 .250095 .132864 .778719 11.00000 .04026 .05354 = .04834 -.00869 -.00640 -.00145 AFIX 43 H15 2 .222000 .090258 .792942 11.00000 -1.20000 AFIX 0 C16 1 .333313 .137972 .730083 11.00000 .04475 .03952 = .05623 -.01609 -.00695 -.00217 AFIX 43 H16 2 .360782 .098158 .710205 11.00000 -1.20000 AFIX 0 C17 1 .576761 .192513 .490616 11.00000 .03203 .04037 = .04153 -.01641 -.00929 .00248 AFIX 43 H17 2 .502474 .190014 .487724 11.00000 -1.20000 AFIX 0 C18 1 .649543 .185632 .437285 11.00000 .03504 .03574 = .04491 -.01257 -.01286 .00111 AFIX 43 H18 2 .625809 .178744 .398186 11.00000 -1.20000 AFIX 0 C19 1 .758181 .188728 .440369 11.00000 .03828 .03835 = .03413 -.01446 -.00055 .00905 AFIX 43 H19 2 .810013 .182948 .403806 11.00000 -1.20000 AFIX 0 C20 1 .790133 .200444 .497906 11.00000 .03308 .03355 = .04783 -.01233 -.00302 .00675 AFIX 43 H20 2 .864144 .203102 .501444 11.00000 -1.20000 AFIX 0 C21 1 .711250 .208211 .550308 11.00000 .04654 .03706 = .04856 -.01306 -.02552 .00166 AFIX 43 H21 2 .732438 .217683 .589438 11.00000 -1.20000 AFIX 0 C22 1 .910893 .589284 .993556 11.00000 .04186 .03842 = .05353 -.01197 -.01801 .00241 AFIX 43 H22 2 .953627 .552680 .975423 11.00000 -1.20000 AFIX 0 C23 1 .833966 .575192 1.045895 11.00000 .03924 .04338 = .05120 .00296 -.00822 -.00200 AFIX 43 H23 2 .824441 .530208 1.063329 11.00000 -1.20000 AFIX 0 C24 1 .771871 .628577 1.071737 11.00000 .04532 .04873 = .04274 -.00507 -.00919 .00088 AFIX 43 H24 2 .717829 .620771 1.107183 11.00000 -1.20000 AFIX 0 C25 1 .788857 .693843 1.045601 11.00000 .03734 .04974 = .04022 -.01740 -.00440 .00711 AFIX 43 H25 2 .747533 .731357 1.062985 11.00000 -1.20000 AFIX 0 C26 1 .866723 .702597 .994145 11.00000 .03864 .03303 = .03484 -.00679 -.01038 .00783 AFIX 43 H26 2 .878167 .747258 .976325 11.00000 -1.20000 AFIX 0 C27 1 1.180736 .705243 .984978 11.00000 .03596 .04350 = .05510 -.00779 -.01699 .00292 AFIX 43 H27 2 1.175739 .658809 .998626 11.00000 -1.20000 AFIX 0 C28 1 1.241387 .743223 1.015218 11.00000 .06458 .06302 = .04357 -.00440 -.03728 .00345 AFIX 43 H28 2 1.277533 .723518 1.048771 11.00000 -1.20000 AFIX 0 C29 1 1.248955 .810264 .996139 11.00000 .04814 .07603 = .05706 -.02763 -.01649 -.00117 AFIX 43 H29 2 1.290666 .837790 1.016315 11.00000 -1.20000 AFIX 0 C30 1 1.195617 .837366 .947505 11.00000 .04323 .05546 = .08367 -.00584 -.03494 -.01086 AFIX 43 H30 2 1.199382 .883771 .933503 11.00000 -1.20000 AFIX 0 C31 1 1.135988 .794863 .919406 11.00000 .05107 .04490 = .04602 -.00725 -.02280 .00364 AFIX 43 H31 2 1.098982 .813176 .885716 11.00000 -1.20000 AFIX 0 C32 1 1.272017 .658545 .822412 11.00000 .02846 .05173 = .04955 -.02055 -.01957 .00669 AFIX 43 H32 2 1.287126 .643924 .863762 11.00000 -1.20000 AFIX 0 C33 1 1.355924 .661527 .772575 11.00000 .02381 .03943 = .06935 -.01102 -.01989 .00973 AFIX 43 H33 2 1.427731 .649787 .779853 11.00000 -1.20000 AFIX 0 C34 1 1.334110 .681854 .711807 11.00000 .03686 .02895 = .06037 -.01035 -.00605 .00756 AFIX 43 H34 2 1.390476 .685074 .676989 11.00000 -1.20000 AFIX 0 C35 1 1.228038 .697275 .703409 11.00000 .03613 .02549 = .05635 -.00516 -.01202 .00822 AFIX 43 H35 2 1.210002 .709388 .662202 11.00000 -1.20000 AFIX 0 C36 1 1.148481 .694889 .755595 11.00000 .01993 .03637 = .05950 -.00733 -.01718 .00480 AFIX 43 H36 2 1.076178 .707277 .749769 11.00000 -1.20000 AFIX 0 C37 1 1.027185 .548744 .813026 11.00000 .03407 .03428 = .05112 -.01532 -.00862 .00098 AFIX 43 H37 2 1.100575 .540349 .818537 11.00000 -1.20000 AFIX 0 C38 1 .982171 .505540 .778600 11.00000 .04977 .04357 = .07218 -.03150 .00788 -.00251 AFIX 43 H38 2 1.024340 .469296 .759447 11.00000 -1.20000 AFIX 0 C39 1 .875230 .515714 .772404 11.00000 .04179 .05400 = .06325 -.01930 -.00673 -.01509 AFIX 43 H39 2 .841938 .486277 .749235 11.00000 -1.20000 AFIX 0 C40 1 .816137 .569698 .800485 11.00000 .03205 .05254 = .04533 -.01199 -.00397 -.00782 AFIX 43 H40 2 .741680 .577689 .797536 11.00000 -1.20000 AFIX 0 C41 1 .869034 .611110 .832647 11.00000 .03181 .03480 = .04268 -.01163 -.00927 .00210 AFIX 43 H41 2 .829274 .648454 .851360 11.00000 -1.20000 AFIX 0 C42 1 .520399 .218511 .886137 11.00000 .04764 .04412 = .04325 -.01328 -.02135 .00506 C43 1 .544713 .285531 .849005 11.00000 .02099 .04957 = .03519 -.01607 -.00528 .00499 C44 1 .530814 .344780 .880626 11.00000 .03872 .04582 = .03154 -.01884 -.00144 .00020 AFIX 43 H44 2 .502280 .342584 .924424 11.00000 -1.20000 AFIX 0 C45 1 .557495 .407155 .849957 11.00000 .02559 .05330 = .05523 -.02681 .00138 -.00429 C46 1 .697248 .403266 .480425 11.00000 .07151 .04293 = .04591 .00065 -.02306 -.02185 C47 1 .738638 .393325 .544352 11.00000 .03075 .04518 = .04617 -.01562 -.01402 -.00726 C48 1 .838490 .415492 .548092 11.00000 .04503 .03796 = .04136 -.00603 -.00403 -.00246 AFIX 43 H48 2 .880483 .433042 .510415 11.00000 -1.20000 AFIX 0 C49 1 .880828 .413204 .605429 11.00000 .02847 .02804 = .05293 -.01189 .00707 .00343 C50 1 .989791 .443090 .604478 11.00000 .03396 .05354 = .06023 -.01739 -.00027 -.01408 C51 1 .941583 .191050 .651373 11.00000 .03473 .05478 = .05015 -.00110 -.01807 .00888 C52 1 .873432 .239816 .695944 11.00000 .03521 .03278 = .05432 -.02317 -.01324 .00908 C53 1 .922167 .260228 .745377 11.00000 .02634 .04976 = .05144 -.02070 -.01195 .01102 AFIX 43 H53 2 .991220 .241191 .751971 11.00000 -1.20000 AFIX 0 C85 1 .871134 .307794 .784817 11.00000 .03550 .04877 = .04128 .00135 -.01332 -.00880 C54 1 .303024 .449477 .711225 11.00000 .04080 .03788 = .04724 -.01247 -.00847 -.00420 C55 1 .426597 .449397 .695011 11.00000 .02066 .04467 = .04216 -.01339 -.01946 .01140 C56 1 .470284 .511689 .679977 11.00000 .02577 .03411 = .03960 -.00623 -.00665 .00192 AFIX 43 H56 2 .423740 .550880 .676202 11.00000 -1.20000 AFIX 0 C57 1 .582796 .518025 .670151 11.00000 .03701 .04244 = .03503 -.00750 -.01109 .00664 C58 1 .623932 .589896 .658312 11.00000 .04589 .02150 = .05421 .00919 -.01085 .00771 C59 1 .586149 .694217 .905140 11.00000 .03556 .05256 = .04317 -.00385 -.00566 -.00814 C60 1 .638480 .761844 .892022 11.00000 .03160 .04921 = .02596 -.01079 -.00733 .00197 C61 1 .572375 .820495 .900017 11.00000 .03362 .04860 = .05258 -.01562 .00100 .00481 AFIX 43 H61 2 .498310 .816945 .916298 11.00000 -1.20000 AFIX 0 C62 1 .613390 .884988 .884392 11.00000 .03176 .05260 = .05540 -.01680 -.01239 .00891 C63 1 .576499 .812219 .695954 11.00000 .02947 .05225 = .07586 .00474 -.02452 -.00961 C64 1 .692441 .798001 .710145 11.00000 .03118 .03898 = .04717 .01572 -.01408 -.01285 C65 1 .762683 .757489 .671356 11.00000 .02888 .03463 = .04502 -.00512 -.01733 -.00341 AFIX 43 H65 2 .740634 .743345 .634041 11.00000 -1.20000 AFIX 0 C66 1 .864303 .737040 .685554 11.00000 .03303 .03505 = .03335 -.00619 -.01250 -.00781 C67 1 .940113 .697397 .639395 11.00000 .04039 .04334 = .03333 -.01093 -.00737 -.01361 C68 1 1.224361 .895254 .755506 11.00000 .03102 .07086 = .08559 .00146 -.01228 -.01826 C69 1 1.108298 .884542 .742793 11.00000 .02999 .04260 = .07785 -.02784 -.01936 .01068 C70 1 .958497 .937814 .604184 11.00000 .04029 .08208 = .05811 -.00224 -.01502 .01928 C71 1 1.079994 .913488 .685513 11.00000 .02837 .05214 = .05459 .00212 .01046 .00315 AFIX 43 H71 2 1.132698 .935071 .655503 11.00000 -1.20000 AFIX 0 C72 1 .975999 .911182 .671798 11.00000 .04006 .05048 = .03673 -.01388 -.00365 .01622 C73 1 .861202 .897049 1.020436 11.00000 .07851 .06415 = .03190 -.01715 -.01578 -.00895 C74 1 .878323 .910784 .947811 11.00000 .03923 .05763 = .03147 -.01843 -.01234 .00871 C75 1 .887460 .976095 .922807 11.00000 .05162 .04629 = .05045 -.02310 -.01696 -.00069 AFIX 43 H75 2 .884538 1.011220 .950731 11.00000 -1.20000 AFIX 0 C76 1 .900987 .992471 .857221 11.00000 .02484 .03789 = .04714 -.01134 -.01130 -.00105 C77 1 .922553 1.065125 .833691 11.00000 .04834 .04640 = .05593 -.00663 -.01846 -.01364 C78 1 .534942 .468589 .888033 11.00000 .10289 .05577 = .06357 -.03775 -.00046 -.00643 C79 1 .533604 .946036 .897590 11.00000 .04844 .05806 = .09966 -.02376 .01845 .01964 C80 1 .933182 .324925 .837204 11.00000 .04423 .05677 = .04508 -.01620 -.01666 .01136 F6 5 .886492 .138651 .640829 11.00000 .05753 .04447 = .07590 -.02198 -.02020 .01003 F5 5 1.026681 .920321 .560476 11.00000 .11657 .20906 = .03415 -.00954 -.00751 .09188 F32 5 .866939 .916190 .589606 11.00000 .11492 .31778 = .08658 .06369 -.04270 -.03458 F45 5 .936307 .998717 .600194 11.00000 .44670 .09444 = .07306 -.00780 -.05746 .13335 F7 5 1.032790 .165772 .670907 11.00000 .05501 .08029 = .06885 -.03057 -.03030 .03929 F8 5 .970816 .224712 .594148 11.00000 .04729 .07036 = .05033 -.01862 -.00317 .01538 F9 5 1.046564 .407606 .644920 11.00000 .03659 .11942 = .07191 .00965 -.02188 -.01923 F10 5 .977723 .505816 .622212 11.00000 .06020 .07246 = .12838 -.04413 .00032 -.02901 F11 5 1.049420 .443993 .548291 11.00000 .03222 .09222 = .06746 -.01156 .00192 -.00482 F12 5 .261554 .404343 .680853 11.00000 .02810 .07487 = .10366 -.04194 -.02079 -.00031 F13 5 .275065 .433225 .772619 11.00000 .03462 .10179 = .05734 .00326 -.00070 .01077 F14 5 .251357 .509042 .699341 11.00000 .03272 .05037 = .09545 .00815 -.00243 .01306 F15 5 .568586 .628027 .619361 11.00000 .06118 .03850 = .05738 .00190 -.00721 .00204 F16 5 .610966 .619814 .712971 11.00000 .05514 .03717 = .06126 -.01768 -.01183 -.00506 F17 5 .726375 .588890 .635001 11.00000 .03495 .04160 = .09964 -.00523 .00665 -.00362 F18 5 .608913 .177956 .884830 11.00000 .05238 .04221 = .06069 -.00108 -.01736 .00912 F19 5 .448108 .186256 .861513 11.00000 .05725 .05991 = .05845 .00876 -.02694 -.01861 F20 5 .481944 .225254 .946605 11.00000 .10012 .06254 = .03578 -.00624 .00117 -.00346 F21 5 .638360 .652484 .943218 11.00000 .06671 .05582 = .07604 .01752 -.03497 -.01775 F22 5 .483146 .699166 .930750 11.00000 .03972 .06345 = .09645 -.01635 .01321 -.01591 F23 5 .589417 .664086 .851017 11.00000 .05917 .05646 = .05349 -.01132 -.01195 -.00736 F24 5 .557845 .782722 .644480 11.00000 .05813 .09617 = .09910 -.02425 -.05268 -.00079 F25 5 .508879 .782502 .743611 11.00000 .03055 .08660 = .11510 .01558 -.01419 -.01367 F26 5 .546918 .875458 .691438 11.00000 .05295 .04911 = .12433 .01543 -.05279 .00377 F27 5 1.020603 1.079858 .839521 11.00000 .06035 .08075 = .12140 .02088 -.03669 -.03467 F28 5 .910712 1.079538 .774233 11.00000 .10836 .04196 = .07071 .00527 -.03954 -.01402 F29 5 .856881 1.108949 .867504 11.00000 .11995 .03924 = .09704 -.01767 .01780 .00008 F30 5 1.271062 .840484 .778791 11.00000 .04730 .06694 = .17173 -.00055 -.04801 .00872 F31 5 1.218464 .939071 .801021 11.00000 .06994 .09516 = .13983 -.03208 -.04449 -.02516 F46 5 1.287964 .919951 .707102 11.00000 .04524 .23720 = .11771 .03992 -.01015 -.05735 F33 5 .982275 .641059 .666168 11.00000 .05891 .04977 = .06180 -.01960 -.00766 .01315 F34 5 .899077 .680541 .588816 11.00000 .04583 .09122 = .05296 -.03537 -.01627 -.00790 F35 5 1.026351 .734175 .615228 11.00000 .03291 .07733 = .06359 -.02511 .00199 -.01540 F36 5 .938650 .855593 1.039608 11.00000 .11661 .08893 = .05299 -.00821 -.04371 .02371 F37 5 .768067 .867820 1.038668 11.00000 .09149 .08931 = .04748 -.01178 .00556 -.01284 F38 5 .857266 .953038 1.050994 11.00000 .14315 .05464 = .05127 -.02476 -.02323 .00728 F39 5 .660661 .348208 .463145 11.00000 .08695 .04372 = .05118 -.01047 -.03735 -.00157 F40 5 .612710 .448570 .483533 11.00000 .14083 .04691 = .07998 -.00320 -.07017 .02269 F41 5 .768277 .426507 .433158 11.00000 .12483 .20517 = .04912 .02304 -.03321 -.10437 F42 5 .450126 .932218 .941410 11.00000 .08157 .06446 = .17794 -.01415 .06703 .01929 F43 5 .487842 .965555 .845258 11.00000 .10298 .11914 = .16346 -.00311 -.03798 .06429 F44 5 .576830 .998447 .908633 11.00000 .08387 .05140 = .19905 -.05210 .02515 .00190 F47 5 .476038 .460679 .940420 11.00000 .23211 .08470 = .10841 -.07146 .08447 -.05250 F48 5 .492340 .519048 .858468 11.00000 .53951 .09713 = .10835 -.07451 -.08196 .16302 F49 5 .615218 .492834 .899734 11.00000 .18382 .21840 = .25843 -.20554 .09884 -.12462 F50 5 .880027 .369364 .875415 11.00000 .04990 .07094 = .04868 -.01955 -.01934 .00948 F51 5 .955017 .268954 .874992 11.00000 .07534 .06670 = .05668 -.00452 -.03692 .01749 F52 5 1.028724 .348999 .814395 11.00000 .03362 .07938 = .06850 -.01767 -.01758 -.00603 PART 1 DFIX 1.65 0.005 C200 CL1 C200 CL2 C200 CL3 C200 1 .712608 -.061359 .470565 10.70000 .07112 AFIX 13 H200 2 .647925 -.060028 .448216 10.70000 -1.20000 AFIX 0 CL1 8 .733605 .016991 .484048 10.70000 .06222 CL2 8 .691807 -.115169 .533861 10.70000 .14515 CL3 8 .819019 -.084227 .419787 10.70000 .15256 HKLF 4 REM CK-GdCr-dimer REM R1 = .0892 for 11906 Fo > 4sig(Fo) and .1471 for all 18466 data REM 1458 parameters refined using 3 restraints END WGHT .0820 119.0938 REM Highest difference peak 4.352, deepest hole -3.143, 1-sigma level .198 Q1 1 .4586 -.0340 .5643 11.00000 0.05 4.35 Q2 1 .5596 -.0521 .5422 11.00000 0.05 4.15 Q3 1 .5972 .3549 .7314 11.00000 0.05 3.14 Q4 1 .7983 .8332 .8400 11.00000 0.05 3.00 Q5 1 .6761 .0293 .4766 11.00000 0.05 2.97 Q6 1 .9131 .8243 .7787 11.00000 0.05 2.93 Q7 1 .6238 -.0897 .5490 11.00000 0.05 2.82 Q8 1 .7078 .3407 .6676 11.00000 0.05 2.68 Q9 1 .8106 .8428 .8484 11.00000 0.05 2.51 Q10 1 .8983 .8020 .8403 11.00000 0.05 2.19 Q11 1 .6199 .3851 .6799 11.00000 0.05 2.17 Q12 1 .8138 -.0764 .3942 11.00000 0.05 2.02 Q13 1 .6825 .3175 .7231 11.00000 0.05 1.99 Q14 1 .7782 .0074 .4673 11.00000 0.05 1.91 Q15 1 .7277 -.1263 .5283 11.00000 0.05 1.90 Q16 1 .8275 .8668 .7889 11.00000 0.05 1.80 Q17 1 .8411 -.1018 .4573 11.00000 0.05 1.75 Q18 1 .6306 -.0276 .4690 11.00000 0.05 1.64 Q19 1 .7376 .2991 .6683 11.00000 0.05 1.00 Q20 1 .3615 -.0184 .6103 11.00000 0.05 .96 ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C40 H24 Cr Gd F26 N4 O8), 0.35(C H Cl3)' _chemical_formula_sum 'C40.35 H24.35 Cl1.05 Cr F26 Gd N4 O8' _chemical_formula_weight 1433.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr .3209 .6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.575(9) _cell_length_b 19.91(3) _cell_length_c 21.36(4) _cell_angle_alpha 85.44(13) _cell_angle_beta 81.52(11) _cell_angle_gamma 86.29(10) _cell_volume 5264(13) _cell_formula_units_Z 4 _cell_measurement_temperature 122(1) _cell_measurement_reflns_used 31041 _cell_measurement_theta_min 2.02 _cell_measurement_theta_max 25.17 _exptl_crystal_description prism _exptl_crystal_colour pink _exptl_crystal_size_max 0.109 _exptl_crystal_size_mid 0.076 _exptl_crystal_size_min 0.040 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.809 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2793 _exptl_absorpt_coefficient_mu 1.653 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.801 _exptl_absorpt_correction_T_max 0.935 _exptl_absorpt_process_details ; Gaussian integration (Coppens, 1970) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 122(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD area-detector' _diffrn_measurement_method '\w and \f scans' _diffrn_reflns_number 150717 _diffrn_reflns_av_R_equivalents 0.2087 _diffrn_reflns_av_sigmaI/netI 0.1056 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 25.17 _reflns_number_total 18466 _reflns_number_gt 11906 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'COLLECT (Nonius, 1999)' _computing_data_reduction 'EvalCCD (Duisenberg et al., 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 (Farrugia, 1997)' _computing_publication_material SHELXL-97 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+118.9875P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18466 _refine_ls_number_parameters 1458 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1471 _refine_ls_R_factor_gt 0.0892 _refine_ls_wR_factor_ref 0.2390 _refine_ls_wR_factor_gt 0.1983 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.49396(15) 0.20113(10) 0.62942(9) 0.0288(5) Uani 1 1 d . . . Gd1 Gd 0.65798(4) 0.35095(3) 0.70269(3) 0.02687(18) Uani 1 1 d . . . F1 F 0.5653(5) 0.2686(3) 0.6631(3) 0.0268(14) Uani 1 1 d . . . F3 F 0.4262(6) 0.1351(3) 0.5969(3) 0.0382(17) Uani 1 1 d . . . Cr2 Cr 1.04676(15) 0.66538(10) 0.88991(10) 0.0319(5) Uani 1 1 d . . . Gd2 Gd 0.86388(5) 0.83263(3) 0.81310(3) 0.02921(18) Uani 1 1 d . . . F2 F 0.9637(5) 0.7411(3) 0.8569(3) 0.0336(16) Uani 1 1 d . . . F4 F 1.1253(6) 0.5917(4) 0.9206(4) 0.0425(18) Uani 1 1 d . . . N1 N 0.3954(8) 0.2730(5) 0.5861(5) 0.034(2) Uani 1 1 d . . . N2 N 0.6055(8) 0.2027(5) 0.5473(4) 0.028(2) Uani 1 1 d . . . N3 N 0.5867(8) 0.1261(5) 0.6712(5) 0.035(2) Uani 1 1 d . . . N4 N 0.3780(7) 0.1958(5) 0.7091(4) 0.027(2) Uani 1 1 d . . . N5 N 0.9280(8) 0.6518(5) 0.9673(5) 0.035(2) Uani 1 1 d . . . N6 N 0.9732(7) 0.6019(5) 0.8391(5) 0.029(2) Uani 1 1 d . . . N7 N 1.1702(8) 0.6757(5) 0.8139(5) 0.035(3) Uani 1 1 d . . . N8 N 1.1285(8) 0.7293(6) 0.9378(5) 0.037(3) Uani 1 1 d . . . O1 O 0.6730(7) 0.3672(4) 0.5877(4) 0.036(2) Uani 1 1 d . . . O2 O 0.8366(6) 0.3915(4) 0.6594(4) 0.035(2) Uani 1 1 d . . . O3 O 0.6553(6) 0.4720(4) 0.6725(4) 0.034(2) Uani 1 1 d . . . O4 O 0.4718(6) 0.3925(4) 0.6992(4) 0.033(2) Uani 1 1 d . . . O5 O 0.5956(7) 0.4198(4) 0.7931(4) 0.037(2) Uani 1 1 d . . . O6 O 0.5750(6) 0.2797(4) 0.7910(4) 0.032(2) Uani 1 1 d . . . O7 O 0.7836(6) 0.2557(4) 0.6812(4) 0.037(2) Uani 1 1 d . . . O8 O 0.7819(7) 0.3385(5) 0.7827(4) 0.040(2) Uani 1 1 d . . . O9 O 0.7373(7) 0.7572(4) 0.8720(4) 0.036(2) Uani 1 1 d . . . O10 O 0.7051(7) 0.8991(4) 0.8593(4) 0.040(2) Uani 1 1 d . . . O11 O 0.8858(7) 0.8574(4) 0.9183(4) 0.040(2) Uani 1 1 d . . . O12 O 0.8996(7) 0.9527(4) 0.8145(4) 0.038(2) Uani 1 1 d . . . O13 O 1.0524(7) 0.8500(4) 0.7862(5) 0.042(2) Uani 1 1 d . . . O14 O 0.8958(7) 0.8883(4) 0.7058(4) 0.036(2) Uani 1 1 d . . . O15 O 0.9041(6) 0.7488(4) 0.7341(4) 0.035(2) Uani 1 1 d . . . O16 O 0.7100(7) 0.8263(5) 0.7569(4) 0.038(2) Uani 1 1 d . . . C2 C 0.6133(10) 0.0677(6) 0.6429(6) 0.035(3) Uani 1 1 d . . . H2 H 0.5955 0.0636 0.6017 0.042 Uiso 1 1 calc R . . C3 C 0.6651(12) 0.0148(7) 0.6722(7) 0.049(4) Uani 1 1 d . . . H3 H 0.6827 -0.0258 0.6514 0.059 Uiso 1 1 calc R . . C4 C 0.6923(13) 0.0199(7) 0.7320(8) 0.060(4) Uani 1 1 d . . . H4 H 0.7296 -0.0164 0.7527 0.072 Uiso 1 1 calc R . . C5 C 0.6634(11) 0.0793(7) 0.7607(7) 0.047(4) Uani 1 1 d . . . H5 H 0.6786 0.0839 0.8024 0.056 Uiso 1 1 calc R . . C6 C 0.6128(10) 0.1319(6) 0.7292(6) 0.036(3) Uani 1 1 d . . . H6 H 0.5959 0.1732 0.7488 0.043 Uiso 1 1 calc R . . C7 C 0.2969(10) 0.2588(8) 0.5766(7) 0.045(4) Uani 1 1 d . . . H7 H 0.2707 0.2164 0.5932 0.054 Uiso 1 1 calc R . . C8 C 0.2322(12) 0.3014(8) 0.5445(7) 0.051(4) Uani 1 1 d . . . H8 H 0.1629 0.2890 0.5386 0.061 Uiso 1 1 calc R . . C9 C 0.2691(11) 0.3630(8) 0.5207(7) 0.051(4) Uani 1 1 d . . . H9 H 0.2265 0.3938 0.4972 0.061 Uiso 1 1 calc R . . C10 C 0.3689(12) 0.3789(7) 0.5315(7) 0.047(4) Uani 1 1 d . . . H10 H 0.3953 0.4217 0.5161 0.056 Uiso 1 1 calc R . . C11 C 0.4308(10) 0.3339(6) 0.5641(6) 0.034(3) Uani 1 1 d . . . H11 H 0.4997 0.3458 0.5714 0.041 Uiso 1 1 calc R . . C12 C 0.3388(10) 0.2515(6) 0.7376(6) 0.034(3) Uani 1 1 d . . . H12 H 0.3708 0.2930 0.7238 0.041 Uiso 1 1 calc R . . C13 C 0.2540(10) 0.2508(8) 0.7860(6) 0.042(3) Uani 1 1 d . . . H13 H 0.2277 0.2913 0.8049 0.051 Uiso 1 1 calc R . . C14 C 0.2073(10) 0.1906(8) 0.8070(7) 0.046(4) Uani 1 1 d . . . H14 H 0.1475 0.1890 0.8399 0.055 Uiso 1 1 calc R . . C15 C 0.2501(11) 0.1329(8) 0.7787(7) 0.047(4) Uani 1 1 d . . . H15 H 0.2220 0.0903 0.7929 0.057 Uiso 1 1 calc R . . C16 C 0.3333(11) 0.1380(7) 0.7301(7) 0.046(4) Uani 1 1 d . . . H16 H 0.3608 0.0982 0.7102 0.055 Uiso 1 1 calc R . . C17 C 0.5768(10) 0.1925(6) 0.4906(6) 0.037(3) Uani 1 1 d . . . H17 H 0.5025 0.1900 0.4877 0.044 Uiso 1 1 calc R . . C18 C 0.6495(10) 0.1856(6) 0.4373(7) 0.037(3) Uani 1 1 d . . . H18 H 0.6258 0.1787 0.3982 0.045 Uiso 1 1 calc R . . C19 C 0.7582(10) 0.1887(6) 0.4404(6) 0.037(3) Uani 1 1 d . . . H19 H 0.8100 0.1829 0.4038 0.045 Uiso 1 1 calc R . . C20 C 0.7901(11) 0.2004(6) 0.4979(6) 0.038(3) Uani 1 1 d . . . H20 H 0.8641 0.2031 0.5014 0.046 Uiso 1 1 calc R . . C21 C 0.7113(11) 0.2082(7) 0.5503(7) 0.042(3) Uani 1 1 d . . . H21 H 0.7324 0.2177 0.5894 0.050 Uiso 1 1 calc R . . C22 C 0.9109(11) 0.5893(7) 0.9936(7) 0.043(3) Uani 1 1 d . . . H22 H 0.9536 0.5527 0.9754 0.052 Uiso 1 1 calc R . . C23 C 0.8340(11) 0.5752(7) 1.0459(7) 0.045(3) Uani 1 1 d . . . H23 H 0.8244 0.5302 1.0633 0.054 Uiso 1 1 calc R . . C24 C 0.7719(11) 0.6286(7) 1.0717(7) 0.045(3) Uani 1 1 d . . . H24 H 0.7178 0.6208 1.1072 0.054 Uiso 1 1 calc R . . C25 C 0.7889(11) 0.6938(7) 1.0456(6) 0.042(3) Uani 1 1 d . . . H25 H 0.7475 0.7314 1.0630 0.051 Uiso 1 1 calc R . . C26 C 0.8667(10) 0.7026(7) 0.9941(6) 0.035(3) Uani 1 1 d . . . H26 H 0.8782 0.7473 0.9763 0.042 Uiso 1 1 calc R . . C27 C 1.1807(10) 0.7052(7) 0.9850(7) 0.044(3) Uani 1 1 d . . . H27 H 1.1757 0.6588 0.9986 0.053 Uiso 1 1 calc R . . C28 C 1.2414(13) 0.7432(8) 1.0152(7) 0.054(4) Uani 1 1 d . . . H28 H 1.2775 0.7235 1.0488 0.065 Uiso 1 1 calc R . . C29 C 1.2490(12) 0.8103(9) 0.9961(8) 0.058(4) Uani 1 1 d . . . H29 H 1.2907 0.8378 1.0163 0.070 Uiso 1 1 calc R . . C30 C 1.1956(12) 0.8374(8) 0.9475(8) 0.058(4) Uani 1 1 d . . . H30 H 1.1994 0.8838 0.9335 0.069 Uiso 1 1 calc R . . C31 C 1.1360(11) 0.7949(7) 0.9194(7) 0.046(4) Uani 1 1 d . . . H31 H 1.0990 0.8132 0.8857 0.055 Uiso 1 1 calc R . . C32 C 1.2720(10) 0.6585(7) 0.8224(7) 0.041(3) Uani 1 1 d . . . H32 H 1.2871 0.6439 0.8638 0.050 Uiso 1 1 calc R . . C33 C 1.3559(10) 0.6615(7) 0.7726(7) 0.043(3) Uani 1 1 d . . . H33 H 1.4277 0.6498 0.7799 0.052 Uiso 1 1 calc R . . C34 C 1.3341(11) 0.6819(6) 0.7118(7) 0.042(3) Uani 1 1 d . . . H34 H 1.3905 0.6851 0.6770 0.051 Uiso 1 1 calc R . . C35 C 1.2280(10) 0.6973(6) 0.7034(7) 0.039(3) Uani 1 1 d . . . H35 H 1.2100 0.7094 0.6622 0.047 Uiso 1 1 calc R . . C36 C 1.1485(10) 0.6949(6) 0.7556(7) 0.038(3) Uani 1 1 d . . . H36 H 1.0762 0.7073 0.7498 0.045 Uiso 1 1 calc R . . C37 C 1.0272(10) 0.5487(6) 0.8130(6) 0.039(3) Uani 1 1 d . . . H37 H 1.1006 0.5403 0.8185 0.047 Uiso 1 1 calc R . . C38 C 0.9822(12) 0.5055(7) 0.7786(8) 0.055(4) Uani 1 1 d . . . H38 H 1.0243 0.4693 0.7594 0.066 Uiso 1 1 calc R . . C39 C 0.8752(11) 0.5157(8) 0.7724(7) 0.052(4) Uani 1 1 d . . . H39 H 0.8419 0.4863 0.7492 0.062 Uiso 1 1 calc R . . C40 C 0.8161(11) 0.5697(7) 0.8005(6) 0.043(3) Uani 1 1 d . . . H40 H 0.7417 0.5777 0.7975 0.051 Uiso 1 1 calc R . . C41 C 0.8690(10) 0.6111(6) 0.8326(6) 0.036(3) Uani 1 1 d . . . H41 H 0.8293 0.6485 0.8514 0.043 Uiso 1 1 calc R . . C42 C 0.5204(11) 0.2185(7) 0.8861(7) 0.043(3) Uani 1 1 d . . . C43 C 0.5447(9) 0.2855(7) 0.8490(6) 0.035(3) Uani 1 1 d . . . C44 C 0.5308(10) 0.3448(7) 0.8806(6) 0.038(3) Uani 1 1 d . . . H44 H 0.5023 0.3426 0.9244 0.046 Uiso 1 1 calc R . . C45 C 0.5575(10) 0.4072(7) 0.8500(7) 0.044(4) Uani 1 1 d . . . C46 C 0.6972(14) 0.4033(8) 0.4804(7) 0.051(4) Uani 1 1 d . . . C47 C 0.7386(10) 0.3933(7) 0.5444(7) 0.039(3) Uani 1 1 d . . . C48 C 0.8385(11) 0.4155(7) 0.5481(7) 0.041(3) Uani 1 1 d . . . H48 H 0.8805 0.4330 0.5104 0.050 Uiso 1 1 calc R . . C49 C 0.8808(10) 0.4132(6) 0.6054(7) 0.038(3) Uani 1 1 d . . . C50 C 0.9898(11) 0.4431(8) 0.6045(8) 0.049(4) Uani 1 1 d . . . C51 C 0.9416(11) 0.1910(8) 0.6514(7) 0.046(4) Uani 1 1 d . . . C52 C 0.8734(10) 0.2398(6) 0.6959(7) 0.039(3) Uani 1 1 d . . . C53 C 0.9222(10) 0.2602(7) 0.7454(7) 0.042(3) Uani 1 1 d . . . H53 H 0.9912 0.2412 0.7520 0.050 Uiso 1 1 calc R . . C85 C 0.8711(11) 0.3078(7) 0.7848(6) 0.041(3) Uani 1 1 d . . . C54 C 0.3030(11) 0.4495(7) 0.7112(7) 0.041(3) Uani 1 1 d . . . C55 C 0.4266(9) 0.4494(7) 0.6950(6) 0.034(3) Uani 1 1 d . . . C56 C 0.4703(9) 0.5117(6) 0.6800(6) 0.033(3) Uani 1 1 d . . . H56 H 0.4237 0.5509 0.6762 0.040 Uiso 1 1 calc R . . C57 C 0.5828(10) 0.5180(7) 0.6702(6) 0.038(3) Uani 1 1 d . . . C58 C 0.6239(11) 0.5899(6) 0.6583(7) 0.041(3) Uani 1 1 d . . . C59 C 0.5861(11) 0.6942(7) 0.9051(7) 0.043(3) Uani 1 1 d . . . C60 C 0.6385(10) 0.7618(7) 0.8920(6) 0.035(3) Uani 1 1 d . . . C61 C 0.5724(11) 0.8205(7) 0.9000(7) 0.045(4) Uani 1 1 d . . . H61 H 0.4983 0.8169 0.9163 0.054 Uiso 1 1 calc R . . C62 C 0.6134(11) 0.8850(7) 0.8844(7) 0.046(4) Uani 1 1 d . . . C63 C 0.5765(11) 0.8122(8) 0.6960(8) 0.051(4) Uani 1 1 d . . . C64 C 0.6924(10) 0.7980(7) 0.7101(7) 0.039(3) Uani 1 1 d . . . C65 C 0.7627(10) 0.7575(6) 0.6714(6) 0.035(3) Uani 1 1 d . . . H65 H 0.7406 0.7433 0.6340 0.042 Uiso 1 1 calc R . . C66 C 0.8643(10) 0.7370(6) 0.6856(6) 0.033(3) Uani 1 1 d . . . C67 C 0.9401(11) 0.6974(7) 0.6394(6) 0.038(3) Uani 1 1 d . . . C68 C 1.2244(12) 0.8953(9) 0.7555(9) 0.062(5) Uani 1 1 d . . . C69 C 1.1083(11) 0.8845(7) 0.7428(8) 0.048(4) Uani 1 1 d . . . C70 C 0.9585(13) 0.9378(10) 0.6042(8) 0.060(4) Uani 1 1 d . . . C71 C 1.0800(11) 0.9135(7) 0.6855(7) 0.047(4) Uani 1 1 d . . . H71 H 1.1327 0.9351 0.6555 0.057 Uiso 1 1 calc R . . C72 C 0.9760(11) 0.9112(7) 0.6718(7) 0.043(3) Uani 1 1 d . . . C73 C 0.8612(15) 0.8970(9) 1.0204(7) 0.056(4) Uani 1 1 d . . . C74 C 0.8783(11) 0.9108(8) 0.9478(6) 0.042(3) Uani 1 1 d . . . C75 C 0.8875(11) 0.9761(7) 0.9228(7) 0.048(4) Uani 1 1 d . . . H75 H 0.8845 1.0112 0.9507 0.057 Uiso 1 1 calc R . . C76 C 0.9010(10) 0.9925(6) 0.8572(6) 0.036(3) Uani 1 1 d . . . C77 C 0.9226(12) 1.0651(7) 0.8337(7) 0.048(4) Uani 1 1 d . . . C78 C 0.5349(19) 0.4686(10) 0.8880(9) 0.073(5) Uani 1 1 d . . . C79 C 0.5336(14) 0.9460(9) 0.8976(10) 0.072(5) Uani 1 1 d . . . C80 C 0.9332(12) 0.3249(8) 0.8372(7) 0.048(4) Uani 1 1 d . . . F6 F 0.8865(7) 0.1387(4) 0.6408(4) 0.058(2) Uani 1 1 d . . . F5 F 1.0267(11) 0.9203(8) 0.5605(5) 0.125(6) Uani 1 1 d . . . F32 F 0.8669(13) 0.9162(12) 0.5896(7) 0.173(9) Uani 1 1 d . . . F45 F 0.936(2) 0.9987(8) 0.6002(6) 0.209(12) Uani 1 1 d . . . F7 F 1.0328(7) 0.1658(5) 0.6709(4) 0.066(3) Uani 1 1 d . . . F8 F 0.9708(6) 0.2247(4) 0.5941(4) 0.056(2) Uani 1 1 d . . . F9 F 1.0466(7) 0.4076(6) 0.6449(5) 0.075(3) Uani 1 1 d . . . F10 F 0.9777(8) 0.5058(5) 0.6222(6) 0.085(3) Uani 1 1 d . . . F11 F 1.0494(6) 0.4440(5) 0.5483(4) 0.064(2) Uani 1 1 d . . . F12 F 0.2616(6) 0.4043(5) 0.6809(5) 0.066(3) Uani 1 1 d . . . F13 F 0.2751(6) 0.4332(5) 0.7726(4) 0.066(3) Uani 1 1 d . . . F14 F 0.2514(6) 0.5090(4) 0.6993(5) 0.062(2) Uani 1 1 d . . . F15 F 0.5686(7) 0.6280(4) 0.6194(4) 0.053(2) Uani 1 1 d . . . F16 F 0.6110(6) 0.6198(4) 0.7130(4) 0.050(2) Uani 1 1 d . . . F17 F 0.7264(6) 0.5889(4) 0.6350(5) 0.060(2) Uani 1 1 d . . . F18 F 0.6089(6) 0.1780(4) 0.8848(4) 0.051(2) Uani 1 1 d . . . F19 F 0.4481(7) 0.1863(4) 0.8615(4) 0.057(2) Uani 1 1 d . . . F20 F 0.4819(8) 0.2253(5) 0.9466(4) 0.067(3) Uani 1 1 d . . . F21 F 0.6384(7) 0.6525(4) 0.9432(4) 0.064(3) Uani 1 1 d . . . F22 F 0.4831(7) 0.6992(5) 0.9307(5) 0.068(3) Uani 1 1 d . . . F23 F 0.5894(7) 0.6641(4) 0.8510(4) 0.055(2) Uani 1 1 d . . . F24 F 0.5578(7) 0.7827(5) 0.6445(5) 0.079(3) Uani 1 1 d . . . F25 F 0.5089(7) 0.7825(5) 0.7436(5) 0.078(3) Uani 1 1 d . . . F26 F 0.5469(7) 0.8755(5) 0.6914(5) 0.073(3) Uani 1 1 d . . . F27 F 1.0206(8) 1.0799(5) 0.8395(6) 0.085(3) Uani 1 1 d . . . F28 F 0.9107(9) 1.0795(4) 0.7742(5) 0.071(3) Uani 1 1 d . . . F29 F 0.8569(10) 1.1089(5) 0.8675(5) 0.088(3) Uani 1 1 d . . . F30 F 1.2711(8) 0.8405(5) 0.7788(6) 0.093(4) Uani 1 1 d . . . F31 F 1.2185(8) 0.9391(6) 0.8010(6) 0.096(4) Uani 1 1 d . . . F46 F 1.2880(9) 0.9200(9) 0.7071(7) 0.134(6) Uani 1 1 d . . . F33 F 0.9823(7) 0.6411(4) 0.6662(4) 0.057(2) Uani 1 1 d . . . F34 F 0.8991(6) 0.6805(5) 0.5888(4) 0.061(2) Uani 1 1 d . . . F35 F 1.0264(6) 0.7342(5) 0.6152(4) 0.057(2) Uani 1 1 d . . . F36 F 0.9387(9) 0.8556(5) 1.0396(4) 0.084(3) Uani 1 1 d . . . F37 F 0.7681(9) 0.8678(5) 1.0387(4) 0.077(3) Uani 1 1 d . . . F38 F 0.8573(10) 0.9530(5) 1.0510(4) 0.081(3) Uani 1 1 d . . . F39 F 0.6607(7) 0.3482(4) 0.4631(4) 0.058(2) Uani 1 1 d . . . F40 F 0.6127(10) 0.4486(5) 0.4835(5) 0.085(3) Uani 1 1 d . . . F41 F 0.7683(11) 0.4265(8) 0.4332(5) 0.122(5) Uani 1 1 d . . . F42 F 0.4501(9) 0.9322(5) 0.9414(7) 0.117(5) Uani 1 1 d . . . F43 F 0.4878(11) 0.9656(7) 0.8453(8) 0.130(5) Uani 1 1 d . . . F44 F 0.5768(9) 0.9984(5) 0.9086(7) 0.114(5) Uani 1 1 d . . . F47 F 0.4760(14) 0.4607(6) 0.9404(7) 0.147(7) Uani 1 1 d . . . F48 F 0.492(3) 0.5190(9) 0.8585(8) 0.249(16) Uani 1 1 d . . . F49 F 0.6152(16) 0.4928(11) 0.8997(11) 0.218(13) Uani 1 1 d . . . F50 F 0.8800(6) 0.3694(4) 0.8754(4) 0.055(2) Uani 1 1 d . . . F51 F 0.9550(7) 0.2690(5) 0.8750(4) 0.064(3) Uani 1 1 d . . . F52 F 1.0287(6) 0.3490(5) 0.8144(4) 0.059(2) Uani 1 1 d . . . C200 C 0.7126(13) -0.0614(4) 0.4706(6) 0.071(7) Uiso 0.70 1 d PD A 1 H200 H 0.6479 -0.0600 0.4482 0.085 Uiso 0.70 1 calc PR A 1 Cl1 Cl 0.7336(5) 0.0170(3) 0.4840(3) 0.0622(15) Uiso 0.70 1 d PD A 1 Cl2 Cl 0.6918(10) -0.1152(6) 0.5339(6) 0.145(4) Uiso 0.70 1 d PD A 1 Cl3 Cl 0.8190(10) -0.0842(6) 0.4198(6) 0.153(4) Uiso 0.70 1 d PD A 1 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 Cr1 0.0258(10) 0.0299(11) 0.0331(11) -0.0113(9) -0.0080(8) 0.0005(8) Gd1 0.0209(3) 0.0278(3) 0.0344(4) -0.0112(3) -0.0091(3) 0.0027(2) F1 0.024(3) 0.024(3) 0.033(4) -0.005(3) -0.009(3) 0.003(3) F3 0.042(4) 0.037(4) 0.040(4) -0.019(3) -0.009(3) -0.005(3) Cr2 0.0266(10) 0.0355(11) 0.0363(12) -0.0081(9) -0.0143(9) 0.0078(8) Gd2 0.0228(3) 0.0321(4) 0.0350(4) -0.0076(3) -0.0117(3) 0.0050(2) F2 0.025(4) 0.040(4) 0.040(4) -0.012(3) -0.014(3) 0.004(3) F4 0.034(4) 0.043(4) 0.052(5) -0.007(4) -0.016(4) 0.013(3) N1 0.028(6) 0.039(6) 0.039(6) -0.015(5) -0.010(5) 0.004(5) N2 0.027(5) 0.032(6) 0.025(5) -0.001(4) -0.004(4) 0.001(4) N3 0.032(6) 0.035(6) 0.038(6) -0.014(5) -0.006(5) 0.000(5) N4 0.021(5) 0.034(6) 0.028(5) -0.009(4) -0.003(4) -0.002(4) N5 0.035(6) 0.034(6) 0.038(6) -0.002(5) -0.014(5) 0.001(5) N6 0.024(5) 0.032(6) 0.031(6) -0.013(5) -0.005(4) 0.004(4) N7 0.022(5) 0.044(7) 0.043(7) -0.014(5) -0.012(5) 0.001(5) N8 0.030(6) 0.052(7) 0.032(6) -0.007(5) -0.016(5) 0.005(5) O1 0.027(5) 0.036(5) 0.048(6) -0.009(4) -0.011(4) -0.001(4) O2 0.030(5) 0.028(5) 0.049(6) -0.017(4) -0.013(4) 0.007(4) O3 0.021(4) 0.040(5) 0.042(5) -0.012(4) -0.009(4) 0.009(4) O4 0.023(4) 0.025(5) 0.054(6) -0.011(4) -0.012(4) 0.004(4) O5 0.028(5) 0.035(5) 0.046(6) -0.013(4) -0.001(4) 0.002(4) O6 0.030(5) 0.030(5) 0.040(5) -0.015(4) -0.007(4) -0.001(4) O7 0.022(4) 0.031(5) 0.061(6) -0.012(4) -0.016(4) 0.013(4) O8 0.030(5) 0.054(6) 0.039(5) -0.013(4) -0.010(4) 0.002(4) O9 0.030(5) 0.032(5) 0.046(5) -0.001(4) -0.013(4) 0.001(4) O10 0.031(5) 0.041(5) 0.048(6) -0.006(4) -0.004(4) 0.002(4) O11 0.045(5) 0.037(5) 0.040(5) -0.009(4) -0.014(4) 0.009(4) O12 0.034(5) 0.036(5) 0.047(6) -0.011(4) -0.012(4) 0.005(4) O13 0.038(5) 0.028(5) 0.061(6) 0.003(5) -0.013(5) 0.003(4) O14 0.033(5) 0.040(5) 0.038(5) -0.010(4) -0.008(4) 0.005(4) O15 0.032(5) 0.038(5) 0.039(5) -0.010(4) -0.020(4) 0.005(4) O16 0.032(5) 0.052(6) 0.034(5) -0.002(4) -0.018(4) 0.007(4) C2 0.037(7) 0.035(7) 0.034(7) -0.008(6) -0.005(6) -0.003(6) C3 0.056(9) 0.029(8) 0.063(10) -0.018(7) -0.011(8) 0.008(7) C4 0.074(11) 0.030(8) 0.080(12) -0.004(8) -0.033(10) 0.018(7) C5 0.052(9) 0.045(9) 0.047(9) -0.008(7) -0.015(7) 0.000(7) C6 0.038(7) 0.029(7) 0.043(8) -0.005(6) -0.016(6) 0.001(6) C7 0.033(8) 0.059(9) 0.045(9) -0.012(7) -0.015(7) 0.005(7) C8 0.039(8) 0.049(9) 0.069(11) -0.005(8) -0.019(8) 0.003(7) C9 0.033(8) 0.074(12) 0.049(9) -0.015(8) -0.018(7) 0.022(7) C10 0.057(10) 0.042(8) 0.041(8) -0.010(7) -0.005(7) 0.007(7) C11 0.036(7) 0.025(7) 0.044(8) -0.011(6) -0.015(6) 0.008(6) C12 0.038(7) 0.029(7) 0.039(8) -0.011(6) -0.014(6) 0.002(6) C13 0.018(6) 0.064(10) 0.045(8) -0.010(7) -0.004(6) 0.005(6) C14 0.025(7) 0.075(11) 0.039(8) -0.001(8) -0.009(6) -0.003(7) C15 0.040(8) 0.054(9) 0.048(9) -0.009(7) -0.006(7) -0.001(7) C16 0.045(8) 0.040(8) 0.056(9) -0.016(7) -0.007(7) -0.002(7) C17 0.032(7) 0.040(8) 0.042(8) -0.016(6) -0.009(6) 0.002(6) C18 0.035(7) 0.036(7) 0.045(8) -0.013(6) -0.013(6) 0.001(6) C19 0.038(8) 0.038(8) 0.034(7) -0.014(6) -0.001(6) 0.009(6) C20 0.033(7) 0.034(7) 0.048(8) -0.012(6) -0.003(6) 0.007(6) C21 0.047(8) 0.037(8) 0.049(9) -0.013(6) -0.026(7) 0.002(6) C22 0.042(8) 0.038(8) 0.054(9) -0.012(7) -0.018(7) 0.002(6) C23 0.039(8) 0.043(8) 0.051(9) 0.003(7) -0.008(7) -0.002(6) C24 0.045(8) 0.049(9) 0.043(8) -0.005(7) -0.009(7) 0.001(7) C25 0.037(8) 0.050(9) 0.040(8) -0.017(7) -0.004(7) 0.007(6) C26 0.039(7) 0.033(7) 0.035(7) -0.007(6) -0.010(6) 0.008(6) C27 0.036(8) 0.043(8) 0.055(9) -0.008(7) -0.017(7) 0.003(6) C28 0.065(10) 0.063(11) 0.044(9) -0.004(8) -0.037(8) 0.003(8) C29 0.048(9) 0.076(12) 0.057(10) -0.028(9) -0.016(8) -0.001(8) C30 0.043(9) 0.055(10) 0.084(12) -0.006(9) -0.035(9) -0.011(7) C31 0.051(9) 0.045(9) 0.046(9) -0.007(7) -0.023(7) 0.004(7) C32 0.028(7) 0.052(9) 0.050(9) -0.021(7) -0.020(7) 0.007(6) C33 0.024(7) 0.039(8) 0.069(10) -0.011(7) -0.020(7) 0.010(6) C34 0.037(8) 0.029(7) 0.060(10) -0.010(7) -0.006(7) 0.008(6) C35 0.036(8) 0.025(7) 0.056(9) -0.005(6) -0.012(7) 0.008(6) C36 0.020(6) 0.036(7) 0.059(9) -0.007(6) -0.017(7) 0.005(5) C37 0.034(7) 0.034(7) 0.051(9) -0.015(6) -0.009(6) 0.001(6) C38 0.050(9) 0.044(9) 0.072(11) -0.031(8) 0.008(8) -0.003(7) C39 0.042(9) 0.054(10) 0.063(10) -0.019(8) -0.007(7) -0.015(7) C40 0.032(7) 0.053(9) 0.045(8) -0.012(7) -0.004(6) -0.008(6) C41 0.032(7) 0.035(7) 0.043(8) -0.012(6) -0.009(6) 0.002(6) C42 0.048(8) 0.044(8) 0.043(9) -0.013(7) -0.021(7) 0.005(7) C43 0.021(6) 0.050(8) 0.035(8) -0.016(6) -0.005(6) 0.005(6) C44 0.039(8) 0.046(8) 0.032(7) -0.019(6) -0.001(6) 0.000(6) C45 0.026(7) 0.053(9) 0.055(10) -0.027(8) 0.001(7) -0.004(6) C46 0.072(11) 0.043(9) 0.046(9) 0.001(7) -0.023(8) -0.022(8) C47 0.031(7) 0.045(8) 0.046(8) -0.016(7) -0.014(7) -0.007(6) C48 0.045(8) 0.038(8) 0.041(8) -0.006(6) -0.004(7) -0.002(6) C49 0.028(7) 0.028(7) 0.053(9) -0.012(6) 0.007(7) 0.003(5) C50 0.034(8) 0.054(10) 0.060(10) -0.017(8) 0.000(8) -0.014(7) C51 0.035(8) 0.055(9) 0.050(9) -0.001(7) -0.018(7) 0.009(7) C52 0.035(8) 0.033(7) 0.054(9) -0.023(6) -0.013(7) 0.009(6) C53 0.026(7) 0.050(8) 0.051(9) -0.021(7) -0.012(6) 0.011(6) C85 0.035(8) 0.049(9) 0.041(8) 0.001(7) -0.013(6) -0.009(7) C54 0.041(8) 0.038(8) 0.047(9) -0.012(7) -0.008(7) -0.004(6) C55 0.021(6) 0.045(8) 0.042(8) -0.013(6) -0.019(6) 0.011(6) C56 0.026(6) 0.034(7) 0.040(8) -0.006(6) -0.007(6) 0.002(5) C57 0.037(8) 0.042(8) 0.035(7) -0.008(6) -0.011(6) 0.007(6) C58 0.046(9) 0.021(7) 0.054(9) 0.009(6) -0.011(7) 0.008(6) C59 0.036(8) 0.053(9) 0.043(9) -0.004(7) -0.006(7) -0.008(7) C60 0.032(7) 0.049(8) 0.026(7) -0.011(6) -0.007(6) 0.002(6) C61 0.034(7) 0.049(9) 0.053(9) -0.016(7) 0.001(7) 0.005(7) C62 0.032(8) 0.053(9) 0.055(9) -0.017(7) -0.012(7) 0.009(7) C63 0.029(8) 0.052(10) 0.076(11) 0.005(8) -0.025(8) -0.010(7) C64 0.031(7) 0.039(8) 0.047(9) 0.016(7) -0.014(6) -0.013(6) C65 0.029(7) 0.035(7) 0.045(8) -0.005(6) -0.017(6) -0.003(6) C66 0.033(7) 0.035(7) 0.033(7) -0.006(6) -0.013(6) -0.008(6) C67 0.040(8) 0.043(8) 0.033(7) -0.011(6) -0.007(6) -0.014(6) C68 0.031(8) 0.071(12) 0.086(13) 0.001(10) -0.012(9) -0.018(8) C69 0.030(8) 0.043(9) 0.078(12) -0.028(8) -0.019(8) 0.011(7) C70 0.040(9) 0.082(13) 0.058(11) -0.002(9) -0.015(8) 0.019(8) C71 0.028(7) 0.052(9) 0.055(10) 0.002(7) 0.010(7) 0.003(6) C72 0.040(8) 0.050(9) 0.037(8) -0.014(7) -0.004(7) 0.016(7) C73 0.079(12) 0.064(11) 0.032(8) -0.017(8) -0.016(8) -0.009(9) C74 0.039(8) 0.058(10) 0.031(7) -0.018(7) -0.012(6) 0.009(7) C75 0.052(9) 0.046(9) 0.050(9) -0.023(7) -0.017(7) -0.001(7) C76 0.025(7) 0.038(8) 0.047(8) -0.011(6) -0.011(6) -0.001(5) C77 0.048(9) 0.046(9) 0.056(10) -0.007(8) -0.018(8) -0.014(7) C78 0.103(15) 0.056(12) 0.064(13) -0.038(10) 0.000(11) -0.006(11) C79 0.048(10) 0.058(12) 0.100(15) -0.024(11) 0.018(11) 0.020(9) C80 0.044(9) 0.057(10) 0.045(9) -0.016(8) -0.017(7) 0.011(7) F6 0.058(5) 0.044(5) 0.076(6) -0.022(4) -0.020(5) 0.010(4) F5 0.117(10) 0.209(15) 0.034(6) -0.010(7) -0.008(6) 0.092(10) F32 0.115(12) 0.32(3) 0.087(10) 0.064(13) -0.043(9) -0.035(14) F45 0.45(4) 0.094(11) 0.073(9) -0.008(8) -0.057(14) 0.133(17) F7 0.055(5) 0.080(7) 0.069(6) -0.031(5) -0.030(5) 0.039(5) F8 0.047(5) 0.070(6) 0.050(5) -0.019(5) -0.003(4) 0.015(4) F9 0.037(5) 0.119(9) 0.072(6) 0.010(6) -0.022(5) -0.019(5) F10 0.060(6) 0.072(7) 0.128(9) -0.044(7) 0.000(6) -0.029(5) F11 0.032(4) 0.092(7) 0.067(6) -0.012(5) 0.002(4) -0.005(4) F12 0.028(4) 0.075(6) 0.104(7) -0.042(6) -0.021(5) 0.000(4) F13 0.035(5) 0.102(8) 0.057(6) 0.003(5) -0.001(4) 0.011(5) F14 0.033(4) 0.050(5) 0.095(7) 0.008(5) -0.002(4) 0.013(4) F15 0.061(5) 0.039(5) 0.057(5) 0.002(4) -0.007(4) 0.002(4) F16 0.055(5) 0.037(4) 0.061(5) -0.018(4) -0.012(4) -0.005(4) F17 0.035(5) 0.042(5) 0.100(7) -0.005(5) 0.007(5) -0.004(4) F18 0.052(5) 0.042(5) 0.061(5) -0.001(4) -0.017(4) 0.009(4) F19 0.057(5) 0.060(5) 0.058(5) 0.009(4) -0.027(4) -0.019(4) F20 0.100(7) 0.063(6) 0.036(5) -0.006(4) 0.001(5) -0.003(5) F21 0.067(6) 0.056(6) 0.076(6) 0.018(5) -0.035(5) -0.018(5) F22 0.040(5) 0.063(6) 0.096(7) -0.016(5) 0.013(5) -0.016(4) F23 0.059(5) 0.056(5) 0.053(5) -0.011(4) -0.012(4) -0.007(4) F24 0.058(6) 0.096(8) 0.099(8) -0.024(6) -0.053(6) -0.001(5) F25 0.031(5) 0.087(7) 0.115(9) 0.016(6) -0.014(5) -0.014(5) F26 0.053(5) 0.049(6) 0.124(9) 0.015(5) -0.053(6) 0.004(4) F27 0.060(6) 0.081(7) 0.121(9) 0.021(6) -0.037(6) -0.035(5) F28 0.108(8) 0.042(5) 0.071(7) 0.005(5) -0.040(6) -0.014(5) F29 0.120(9) 0.039(5) 0.097(8) -0.018(5) 0.018(7) 0.000(6) F30 0.047(6) 0.067(7) 0.172(12) -0.001(7) -0.048(7) 0.009(5) F31 0.070(7) 0.095(8) 0.140(11) -0.032(8) -0.044(7) -0.025(6) F46 0.045(6) 0.237(17) 0.118(11) 0.040(11) -0.010(7) -0.057(9) F33 0.059(5) 0.050(5) 0.062(6) -0.020(4) -0.008(4) 0.013(4) F34 0.046(5) 0.091(7) 0.053(5) -0.035(5) -0.016(4) -0.008(5) F35 0.033(4) 0.077(6) 0.064(6) -0.025(5) 0.002(4) -0.015(4) F36 0.117(9) 0.089(8) 0.053(6) -0.008(5) -0.044(6) 0.024(7) F37 0.091(8) 0.089(8) 0.047(6) -0.012(5) 0.006(5) -0.013(6) F38 0.143(10) 0.055(6) 0.051(6) -0.025(5) -0.023(6) 0.007(6) F39 0.087(6) 0.044(5) 0.051(5) -0.010(4) -0.037(5) -0.002(4) F40 0.141(10) 0.047(6) 0.080(7) -0.003(5) -0.070(7) 0.023(6) F41 0.125(10) 0.205(15) 0.049(6) 0.023(8) -0.033(7) -0.104(10) F42 0.082(8) 0.064(7) 0.178(13) -0.014(8) 0.067(9) 0.019(6) F43 0.103(10) 0.119(11) 0.163(14) -0.003(10) -0.038(10) 0.064(9) F44 0.084(8) 0.051(7) 0.199(14) -0.052(8) 0.025(8) 0.002(6) F47 0.232(17) 0.085(9) 0.108(10) -0.071(8) 0.084(11) -0.052(10) F48 0.54(5) 0.097(11) 0.108(12) -0.075(10) -0.082(19) 0.16(2) F49 0.184(17) 0.22(2) 0.26(2) -0.21(2) 0.099(16) -0.125(17) F50 0.050(5) 0.071(6) 0.049(5) -0.020(4) -0.019(4) 0.009(4) F51 0.075(6) 0.067(6) 0.057(6) -0.005(5) -0.037(5) 0.017(5) F52 0.034(5) 0.079(6) 0.068(6) -0.018(5) -0.018(4) -0.006(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 F3 1.844(7) . ? Cr1 F1 1.905(7) . ? Cr1 N3 2.063(11) . ? Cr1 N4 2.072(10) . ? Cr1 N2 2.078(10) . ? Cr1 N1 2.083(11) . ? Gd1 F1 2.349(7) . ? Gd1 O7 2.416(8) . ? Gd1 O6 2.417(10) . ? Gd1 O1 2.433(10) . ? Gd1 O4 2.442(8) . ? Gd1 O3 2.443(9) . ? Gd1 O5 2.460(9) . ? Gd1 O2 2.461(9) . ? Gd1 O8 2.466(9) . ? Cr2 F4 1.846(7) . ? Cr2 F2 1.924(7) . ? Cr2 N5 2.071(11) . ? Cr2 N6 2.073(10) . ? Cr2 N7 2.082(11) . ? Cr2 N8 2.099(11) . ? Gd2 F2 2.356(7) . ? Gd2 O13 2.396(10) . ? Gd2 O11 2.397(9) . ? Gd2 O9 2.405(9) . ? Gd2 O16 2.438(8) . ? Gd2 O15 2.444(9) . ? Gd2 O10 2.449(9) . ? Gd2 O14 2.456(10) . ? Gd2 O12 2.463(9) . ? N1 C7 1.336(16) . ? N1 C11 1.343(16) . ? N2 C17 1.348(15) . ? N2 C21 1.352(16) . ? N3 C6 1.344(16) . ? N3 C2 1.353(15) . ? N4 C16 1.329(17) . ? N4 C12 1.339(15) . ? N5 C22 1.341(17) . ? N5 C26 1.344(16) . ? N6 C37 1.333(15) . ? N6 C41 1.337(15) . ? N7 C36 1.336(17) . ? N7 C32 1.338(15) . ? N8 C27 1.325(17) . ? N8 C31 1.338(17) . ? O1 C47 1.251(16) . ? O2 C49 1.261(16) . ? O3 C57 1.254(14) . ? O4 C55 1.236(14) . ? O5 C45 1.251(17) . ? O6 C43 1.254(15) . ? O7 C52 1.233(14) . ? O8 C85 1.247(16) . ? O9 C60 1.254(14) . ? O10 C62 1.237(16) . ? O11 C74 1.270(15) . ? O12 C76 1.258(15) . ? O13 C69 1.263(18) . ? O14 C72 1.241(17) . ? O15 C66 1.260(14) . ? O16 C64 1.239(16) . ? C2 C3 1.361(19) . ? C2 H2 0.9500 . ? C3 C4 1.38(2) . ? C3 H3 0.9500 . ? C4 C5 1.38(2) . ? C4 H4 0.9500 . ? C5 C6 1.371(18) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.354(19) . ? C7 H7 0.9500 . ? C8 C9 1.37(2) . ? C8 H8 0.9500 . ? C9 C10 1.37(2) . ? C9 H9 0.9500 . ? C10 C11 1.366(18) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.371(18) . ? C12 H12 0.9500 . ? C13 C14 1.38(2) . ? C13 H13 0.9500 . ? C14 C15 1.38(2) . ? C14 H14 0.9500 . ? C15 C16 1.36(2) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.362(18) . ? C17 H17 0.9500 . ? C18 C19 1.383(18) . ? C18 H18 0.9500 . ? C19 C20 1.389(18) . ? C19 H19 0.9500 . ? C20 C21 1.393(19) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.39(2) . ? C22 H22 0.9500 . ? C23 C24 1.379(19) . ? C23 H23 0.9500 . ? C24 C25 1.39(2) . ? C24 H24 0.9500 . ? C25 C26 1.368(19) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C28 1.367(19) . ? C27 H27 0.9500 . ? C28 C29 1.37(2) . ? C28 H28 0.9500 . ? C29 C30 1.37(2) . ? C29 H29 0.9500 . ? C30 C31 1.391(19) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.38(2) . ? C32 H32 0.9500 . ? C33 C34 1.39(2) . ? C33 H33 0.9500 . ? C34 C35 1.384(18) . ? C34 H34 0.9500 . ? C35 C36 1.384(19) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.374(18) . ? C37 H37 0.9500 . ? C38 C39 1.37(2) . ? C38 H38 0.9500 . ? C39 C40 1.39(2) . ? C39 H39 0.9500 . ? C40 C41 1.375(17) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 F20 1.325(16) . ? C42 F18 1.330(15) . ? C42 F19 1.336(15) . ? C42 C43 1.52(2) . ? C43 C44 1.394(17) . ? C44 C45 1.39(2) . ? C44 H44 0.9500 . ? C45 C78 1.51(2) . ? C46 F39 1.315(15) . ? C46 F41 1.321(18) . ? C46 F40 1.346(19) . ? C46 C47 1.526(19) . ? C47 C48 1.373(18) . ? C48 C49 1.402(19) . ? C48 H48 0.9500 . ? C49 C50 1.526(18) . ? C50 F11 1.318(17) . ? C50 F10 1.326(17) . ? C50 F9 1.332(18) . ? C51 F7 1.333(15) . ? C51 F6 1.340(16) . ? C51 F8 1.359(17) . ? C51 C52 1.543(19) . ? C52 C53 1.395(18) . ? C53 C85 1.381(19) . ? C53 H53 0.9500 . ? C85 C80 1.526(19) . ? C54 F12 1.324(15) . ? C54 F13 1.326(16) . ? C54 F14 1.339(15) . ? C54 C55 1.541(18) . ? C55 C56 1.384(18) . ? C56 C57 1.412(17) . ? C56 H56 0.9500 . ? C57 C58 1.542(19) . ? C58 F17 1.310(15) . ? C58 F15 1.325(15) . ? C58 F16 1.337(16) . ? C59 F21 1.328(16) . ? C59 F22 1.330(16) . ? C59 F23 1.338(16) . ? C59 C60 1.524(19) . ? C60 C61 1.396(18) . ? C61 C62 1.41(2) . ? C61 H61 0.9500 . ? C62 C79 1.54(2) . ? C63 F26 1.290(17) . ? C63 F24 1.344(18) . ? C63 F25 1.350(18) . ? C63 C64 1.537(18) . ? C64 C65 1.384(19) . ? C65 C66 1.385(17) . ? C65 H65 0.9500 . ? C66 C67 1.501(18) . ? C67 F33 1.333(16) . ? C67 F34 1.338(14) . ? C67 F35 1.362(15) . ? C68 F46 1.29(2) . ? C68 F30 1.303(19) . ? C68 F31 1.35(2) . ? C68 C69 1.554(19) . ? C69 C71 1.39(2) . ? C70 F45 1.23(2) . ? C70 F5 1.227(18) . ? C70 F32 1.34(2) . ? C70 C72 1.54(2) . ? C71 C72 1.39(2) . ? C71 H71 0.9500 . ? C73 F36 1.326(19) . ? C73 F38 1.330(17) . ? C73 F37 1.334(19) . ? C73 C74 1.54(2) . ? C74 C75 1.37(2) . ? C75 C76 1.40(2) . ? C75 H75 0.9500 . ? C76 C77 1.52(2) . ? C77 F28 1.308(17) . ? C77 F27 1.311(16) . ? C77 F29 1.340(18) . ? C78 F49 1.21(2) . ? C78 F47 1.25(2) . ? C78 F48 1.27(2) . ? C79 F44 1.26(2) . ? C79 F42 1.33(2) . ? C79 F43 1.35(2) . ? C80 F50 1.331(16) . ? C80 F52 1.332(17) . ? C80 F51 1.361(17) . ? C200 Cl1 1.653(6) . ? C200 Cl2 1.657(6) . ? C200 Cl3 1.657(6) . ? C200 H200 1.0000 . ? 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 F3 Cr1 F1 179.3(3) . . ? F3 Cr1 N3 88.7(4) . . ? F1 Cr1 N3 90.7(4) . . ? F3 Cr1 N4 88.6(4) . . ? F1 Cr1 N4 91.7(3) . . ? N3 Cr1 N4 90.0(4) . . ? F3 Cr1 N2 88.2(4) . . ? F1 Cr1 N2 91.5(4) . . ? N3 Cr1 N2 90.2(4) . . ? N4 Cr1 N2 176.8(4) . . ? F3 Cr1 N1 88.4(4) . . ? F1 Cr1 N1 92.2(4) . . ? N3 Cr1 N1 177.1(4) . . ? N4 Cr1 N1 89.4(4) . . ? N2 Cr1 N1 90.2(4) . . ? F1 Gd1 O7 72.6(3) . . ? F1 Gd1 O6 71.3(3) . . ? O7 Gd1 O6 85.7(3) . . ? F1 Gd1 O1 69.7(3) . . ? O7 Gd1 O1 84.2(3) . . ? O6 Gd1 O1 141.0(3) . . ? F1 Gd1 O4 70.9(2) . . ? O7 Gd1 O4 143.4(3) . . ? O6 Gd1 O4 82.4(3) . . ? O1 Gd1 O4 83.7(3) . . ? F1 Gd1 O3 127.6(3) . . ? O7 Gd1 O3 135.5(3) . . ? O6 Gd1 O3 135.8(3) . . ? O1 Gd1 O3 71.5(3) . . ? O4 Gd1 O3 71.2(3) . . ? F1 Gd1 O5 128.0(3) . . ? O7 Gd1 O5 136.7(3) . . ? O6 Gd1 O5 70.6(3) . . ? O1 Gd1 O5 136.3(3) . . ? O4 Gd1 O5 70.2(3) . . ? O3 Gd1 O5 67.3(3) . . ? F1 Gd1 O2 127.4(3) . . ? O7 Gd1 O2 70.4(3) . . ? O6 Gd1 O2 139.1(3) . . ? O1 Gd1 O2 70.6(3) . . ? O4 Gd1 O2 135.7(3) . . ? O3 Gd1 O2 66.6(3) . . ? O5 Gd1 O2 104.5(3) . . ? F1 Gd1 O8 129.6(3) . . ? O7 Gd1 O8 70.6(3) . . ? O6 Gd1 O8 72.8(3) . . ? O1 Gd1 O8 136.9(3) . . ? O4 Gd1 O8 136.3(3) . . ? O3 Gd1 O8 102.7(3) . . ? O5 Gd1 O8 67.9(3) . . ? O2 Gd1 O8 68.2(3) . . ? Cr1 F1 Gd1 178.3(3) . . ? F4 Cr2 F2 178.9(3) . . ? F4 Cr2 N5 89.7(4) . . ? F2 Cr2 N5 90.4(4) . . ? F4 Cr2 N6 89.2(4) . . ? F2 Cr2 N6 89.6(4) . . ? N5 Cr2 N6 90.8(4) . . ? F4 Cr2 N7 87.8(4) . . ? F2 Cr2 N7 92.1(4) . . ? N5 Cr2 N7 177.5(4) . . ? N6 Cr2 N7 89.4(4) . . ? F4 Cr2 N8 90.0(4) . . ? F2 Cr2 N8 91.1(4) . . ? N5 Cr2 N8 92.1(4) . . ? N6 Cr2 N8 177.0(4) . . ? N7 Cr2 N8 87.6(4) . . ? F2 Gd2 O13 70.5(3) . . ? F2 Gd2 O11 72.2(3) . . ? O13 Gd2 O11 85.9(3) . . ? F2 Gd2 O9 72.5(3) . . ? O13 Gd2 O9 143.0(3) . . ? O11 Gd2 O9 81.3(3) . . ? F2 Gd2 O16 126.7(3) . . ? O13 Gd2 O16 137.2(3) . . ? O11 Gd2 O16 134.8(3) . . ? O9 Gd2 O16 69.9(3) . . ? F2 Gd2 O15 72.0(3) . . ? O13 Gd2 O15 82.7(3) . . ? O11 Gd2 O15 144.2(3) . . ? O9 Gd2 O15 87.8(3) . . ? O16 Gd2 O15 70.1(3) . . ? F2 Gd2 O10 131.0(3) . . ? O13 Gd2 O10 135.8(3) . . ? O11 Gd2 O10 70.8(3) . . ? O9 Gd2 O10 71.2(3) . . ? O16 Gd2 O10 67.4(3) . . ? O15 Gd2 O10 136.8(3) . . ? F2 Gd2 O14 128.1(3) . . ? O13 Gd2 O14 71.3(3) . . ? O11 Gd2 O14 137.2(3) . . ? O9 Gd2 O14 137.3(3) . . ? O16 Gd2 O14 68.5(3) . . ? O15 Gd2 O14 69.5(3) . . ? O10 Gd2 O14 100.8(3) . . ? F2 Gd2 O12 125.6(3) . . ? O13 Gd2 O12 69.0(3) . . ? O11 Gd2 O12 70.2(3) . . ? O9 Gd2 O12 135.8(3) . . ? O16 Gd2 O12 107.7(3) . . ? O15 Gd2 O12 134.4(3) . . ? O10 Gd2 O12 67.9(3) . . ? O14 Gd2 O12 67.9(3) . . ? Cr2 F2 Gd2 178.1(4) . . ? C7 N1 C11 117.9(11) . . ? C7 N1 Cr1 120.9(10) . . ? C11 N1 Cr1 121.1(8) . . ? C17 N2 C21 117.9(11) . . ? C17 N2 Cr1 121.4(8) . . ? C21 N2 Cr1 120.4(8) . . ? C6 N3 C2 119.1(11) . . ? C6 N3 Cr1 120.6(8) . . ? C2 N3 Cr1 120.0(8) . . ? C16 N4 C12 117.7(11) . . ? C16 N4 Cr1 121.1(9) . . ? C12 N4 Cr1 120.9(9) . . ? C22 N5 C26 116.9(12) . . ? C22 N5 Cr2 119.3(9) . . ? C26 N5 Cr2 123.8(9) . . ? C37 N6 C41 117.1(10) . . ? C37 N6 Cr2 121.3(8) . . ? C41 N6 Cr2 121.6(8) . . ? C36 N7 C32 119.2(12) . . ? C36 N7 Cr2 120.7(8) . . ? C32 N7 Cr2 119.9(9) . . ? C27 N8 C31 117.2(11) . . ? C27 N8 Cr2 121.1(10) . . ? C31 N8 Cr2 121.6(8) . . ? C47 O1 Gd1 135.5(8) . . ? C49 O2 Gd1 134.9(8) . . ? C57 O3 Gd1 134.8(8) . . ? C55 O4 Gd1 134.0(8) . . ? C45 O5 Gd1 134.7(9) . . ? C43 O6 Gd1 136.0(8) . . ? C52 O7 Gd1 133.0(8) . . ? C85 O8 Gd1 133.3(8) . . ? C60 O9 Gd2 134.6(8) . . ? C62 O10 Gd2 134.0(9) . . ? C74 O11 Gd2 134.6(9) . . ? C76 O12 Gd2 134.9(9) . . ? C69 O13 Gd2 134.4(8) . . ? C72 O14 Gd2 134.2(8) . . ? C66 O15 Gd2 134.3(8) . . ? C64 O16 Gd2 135.6(8) . . ? N3 C2 C3 121.4(12) . . ? N3 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C2 C3 C4 120.2(13) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 117.8(13) . . ? C5 C4 H4 121.1 . . ? C3 C4 H4 121.1 . . ? C6 C5 C4 120.2(14) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? N3 C6 C5 121.2(12) . . ? N3 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? N1 C7 C8 123.8(15) . . ? N1 C7 H7 118.1 . . ? C8 C7 H7 118.1 . . ? C7 C8 C9 118.5(14) . . ? C7 C8 H8 120.8 . . ? C9 C8 H8 120.8 . . ? C10 C9 C8 118.4(14) . . ? C10 C9 H9 120.8 . . ? C8 C9 H9 120.8 . . ? C11 C10 C9 120.6(14) . . ? C11 C10 H10 119.7 . . ? C9 C10 H10 119.7 . . ? N1 C11 C10 120.8(12) . . ? N1 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? N4 C12 C13 122.4(13) . . ? N4 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C12 C13 C14 119.4(13) . . ? C12 C13 H13 120.3 . . ? C14 C13 H13 120.3 . . ? C13 C14 C15 118.0(14) . . ? C13 C14 H14 121.0 . . ? C15 C14 H14 121.0 . . ? C16 C15 C14 119.0(14) . . ? C16 C15 H15 120.5 . . ? C14 C15 H15 120.5 . . ? N4 C16 C15 123.4(13) . . ? N4 C16 H16 118.3 . . ? C15 C16 H16 118.3 . . ? N2 C17 C18 122.9(12) . . ? N2 C17 H17 118.6 . . ? C18 C17 H17 118.6 . . ? C17 C18 C19 119.6(12) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C18 C19 C20 118.8(12) . . ? C18 C19 H19 120.6 . . ? C20 C19 H19 120.6 . . ? C19 C20 C21 118.5(12) . . ? C19 C20 H20 120.7 . . ? C21 C20 H20 120.7 . . ? N2 C21 C20 122.2(12) . . ? N2 C21 H21 118.9 . . ? C20 C21 H21 118.9 . . ? N5 C22 C23 123.5(13) . . ? N5 C22 H22 118.3 . . ? C23 C22 H22 118.3 . . ? C24 C23 C22 117.9(14) . . ? C24 C23 H23 121.1 . . ? C22 C23 H23 121.1 . . ? C23 C24 C25 119.6(14) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C26 C25 C24 118.2(13) . . ? C26 C25 H25 120.9 . . ? C24 C25 H25 120.9 . . ? N5 C26 C25 123.9(13) . . ? N5 C26 H26 118.0 . . ? C25 C26 H26 118.0 . . ? N8 C27 C28 123.9(14) . . ? N8 C27 H27 118.0 . . ? C28 C27 H27 118.0 . . ? C27 C28 C29 118.6(13) . . ? C27 C28 H28 120.7 . . ? C29 C28 H28 120.7 . . ? C28 C29 C30 119.4(14) . . ? C28 C29 H29 120.3 . . ? C30 C29 H29 120.3 . . ? C29 C30 C31 118.1(15) . . ? C29 C30 H30 121.0 . . ? C31 C30 H30 121.0 . . ? N8 C31 C30 122.8(13) . . ? N8 C31 H31 118.6 . . ? C30 C31 H31 118.6 . . ? N7 C32 C33 121.8(13) . . ? N7 C32 H32 119.1 . . ? C33 C32 H32 119.1 . . ? C32 C33 C34 119.4(12) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C35 C34 C33 118.2(14) . . ? C35 C34 H34 120.9 . . ? C33 C34 H34 120.9 . . ? C34 C35 C36 119.4(13) . . ? C34 C35 H35 120.3 . . ? C36 C35 H35 120.3 . . ? N7 C36 C35 122.0(11) . . ? N7 C36 H36 119.0 . . ? C35 C36 H36 119.0 . . ? N6 C37 C38 123.4(12) . . ? N6 C37 H37 118.3 . . ? C38 C37 H37 118.3 . . ? C39 C38 C37 118.7(13) . . ? C39 C38 H38 120.6 . . ? C37 C38 H38 120.6 . . ? C38 C39 C40 119.1(13) . . ? C38 C39 H39 120.4 . . ? C40 C39 H39 120.4 . . ? C41 C40 C39 117.8(13) . . ? C41 C40 H40 121.1 . . ? C39 C40 H40 121.1 . . ? N6 C41 C40 123.8(12) . . ? N6 C41 H41 118.1 . . ? C40 C41 H41 118.1 . . ? F20 C42 F18 107.1(11) . . ? F20 C42 F19 107.1(12) . . ? F18 C42 F19 107.2(11) . . ? F20 C42 C43 113.0(11) . . ? F18 C42 C43 110.8(12) . . ? F19 C42 C43 111.4(11) . . ? O6 C43 C44 127.4(13) . . ? O6 C43 C42 113.2(11) . . ? C44 C43 C42 119.4(12) . . ? C43 C44 C45 122.0(13) . . ? C43 C44 H44 119.0 . . ? C45 C44 H44 119.0 . . ? O5 C45 C44 128.0(12) . . ? O5 C45 C78 114.3(14) . . ? C44 C45 C78 117.7(14) . . ? F39 C46 F41 107.7(13) . . ? F39 C46 F40 104.9(12) . . ? F41 C46 F40 105.7(14) . . ? F39 C46 C47 113.2(12) . . ? F41 C46 C47 114.4(13) . . ? F40 C46 C47 110.2(12) . . ? O1 C47 C48 128.5(13) . . ? O1 C47 C46 113.6(11) . . ? C48 C47 C46 117.9(13) . . ? C47 C48 C49 122.5(13) . . ? C47 C48 H48 118.8 . . ? C49 C48 H48 118.8 . . ? O2 C49 C48 127.2(12) . . ? O2 C49 C50 115.0(13) . . ? C48 C49 C50 117.8(13) . . ? F11 C50 F10 107.8(13) . . ? F11 C50 F9 106.9(12) . . ? F10 C50 F9 106.9(13) . . ? F11 C50 C49 113.2(12) . . ? F10 C50 C49 111.0(12) . . ? F9 C50 C49 110.7(12) . . ? F7 C51 F6 107.1(12) . . ? F7 C51 F8 106.1(12) . . ? F6 C51 F8 107.0(11) . . ? F7 C51 C52 115.1(12) . . ? F6 C51 C52 112.3(11) . . ? F8 C51 C52 108.9(12) . . ? O7 C52 C53 129.8(12) . . ? O7 C52 C51 113.8(11) . . ? C53 C52 C51 116.3(11) . . ? C85 C53 C52 120.7(12) . . ? C85 C53 H53 119.6 . . ? C52 C53 H53 119.6 . . ? O8 C85 C53 128.3(12) . . ? O8 C85 C80 116.5(12) . . ? C53 C85 C80 115.2(12) . . ? F12 C54 F13 106.2(12) . . ? F12 C54 F14 107.2(11) . . ? F13 C54 F14 105.8(11) . . ? F12 C54 C55 112.2(11) . . ? F13 C54 C55 110.2(11) . . ? F14 C54 C55 114.7(11) . . ? O4 C55 C56 129.9(11) . . ? O4 C55 C54 113.6(11) . . ? C56 C55 C54 116.5(11) . . ? C55 C56 C57 121.2(12) . . ? C55 C56 H56 119.4 . . ? C57 C56 H56 119.4 . . ? O3 C57 C56 127.8(13) . . ? O3 C57 C58 114.6(11) . . ? C56 C57 C58 117.5(11) . . ? F17 C58 F15 109.1(11) . . ? F17 C58 F16 108.1(12) . . ? F15 C58 F16 106.7(10) . . ? F17 C58 C57 111.5(10) . . ? F15 C58 C57 111.5(11) . . ? F16 C58 C57 109.7(11) . . ? F21 C59 F22 108.0(12) . . ? F21 C59 F23 106.8(12) . . ? F22 C59 F23 106.5(11) . . ? F21 C59 C60 111.3(11) . . ? F22 C59 C60 113.8(12) . . ? F23 C59 C60 110.1(11) . . ? O9 C60 C61 127.8(13) . . ? O9 C60 C59 114.1(11) . . ? C61 C60 C59 118.0(12) . . ? C60 C61 C62 121.3(13) . . ? C60 C61 H61 119.4 . . ? C62 C61 H61 119.4 . . ? O10 C62 C61 128.2(13) . . ? O10 C62 C79 115.2(14) . . ? C61 C62 C79 116.6(13) . . ? F26 C63 F24 110.0(13) . . ? F26 C63 F25 107.3(13) . . ? F24 C63 F25 103.5(12) . . ? F26 C63 C64 114.0(11) . . ? F24 C63 C64 112.7(13) . . ? F25 C63 C64 108.6(12) . . ? O16 C64 C65 128.4(12) . . ? O16 C64 C63 112.6(13) . . ? C65 C64 C63 119.1(12) . . ? C64 C65 C66 121.7(12) . . ? C64 C65 H65 119.2 . . ? C66 C65 H65 119.2 . . ? O15 C66 C65 127.2(12) . . ? O15 C66 C67 113.4(11) . . ? C65 C66 C67 119.4(11) . . ? F33 C67 F34 107.5(11) . . ? F33 C67 F35 104.8(11) . . ? F34 C67 F35 105.2(10) . . ? F33 C67 C66 113.1(11) . . ? F34 C67 C66 115.4(11) . . ? F35 C67 C66 110.0(10) . . ? F46 C68 F30 108.7(15) . . ? F46 C68 F31 106.7(15) . . ? F30 C68 F31 104.6(15) . . ? F46 C68 C69 115.0(15) . . ? F30 C68 C69 112.7(13) . . ? F31 C68 C69 108.5(13) . . ? O13 C69 C71 128.7(13) . . ? O13 C69 C68 114.8(14) . . ? C71 C69 C68 116.4(15) . . ? F45 C70 F5 112.2(19) . . ? F45 C70 F32 99.0(18) . . ? F5 C70 F32 103.5(17) . . ? F45 C70 C72 112.4(15) . . ? F5 C70 C72 117.0(13) . . ? F32 C70 C72 110.8(15) . . ? C72 C71 C69 120.9(14) . . ? C72 C71 H71 119.6 . . ? C69 C71 H71 119.6 . . ? O14 C72 C71 128.9(13) . . ? O14 C72 C70 115.4(13) . . ? C71 C72 C70 115.6(14) . . ? F36 C73 F38 107.9(12) . . ? F36 C73 F37 107.6(14) . . ? F38 C73 F37 107.4(14) . . ? F36 C73 C74 111.4(13) . . ? F38 C73 C74 112.9(14) . . ? F37 C73 C74 109.4(12) . . ? O11 C74 C75 128.1(13) . . ? O11 C74 C73 113.2(13) . . ? C75 C74 C73 118.7(12) . . ? C74 C75 C76 121.8(12) . . ? C74 C75 H75 119.1 . . ? C76 C75 H75 119.1 . . ? O12 C76 C75 126.8(13) . . ? O12 C76 C77 115.2(12) . . ? C75 C76 C77 118.0(12) . . ? F28 C77 F27 106.9(13) . . ? F28 C77 F29 106.6(13) . . ? F27 C77 F29 105.7(12) . . ? F28 C77 C76 113.9(11) . . ? F27 C77 C76 111.6(12) . . ? F29 C77 C76 111.6(13) . . ? F49 C78 F47 105.2(19) . . ? F49 C78 F48 101(2) . . ? F47 C78 F48 106(2) . . ? F49 C78 C45 114.0(18) . . ? F47 C78 C45 116.2(17) . . ? F48 C78 C45 113.6(17) . . ? F44 C79 F42 111.2(16) . . ? F44 C79 F43 103.3(18) . . ? F42 C79 F43 103.5(16) . . ? F44 C79 C62 114.2(15) . . ? F42 C79 C62 113.6(16) . . ? F43 C79 C62 109.8(15) . . ? F50 C80 F52 107.7(12) . . ? F50 C80 F51 106.3(12) . . ? F52 C80 F51 105.3(11) . . ? F50 C80 C85 113.4(11) . . ? F52 C80 C85 112.5(12) . . ? F51 C80 C85 111.1(12) . . ? Cl1 C200 Cl2 116.2(9) . . ? Cl1 C200 Cl3 104.2(8) . . ? Cl2 C200 Cl3 112.8(10) . . ? Cl1 C200 H200 107.8 . . ? Cl2 C200 H200 107.8 . . ? Cl3 C200 H200 107.8 . . ? _diffrn_measured_fraction_theta_max .978 _diffrn_reflns_theta_full 25.17 _diffrn_measured_fraction_theta_full .978 _refine_diff_density_max 4.352 _refine_diff_density_min -3.143 _refine_diff_density_rms .198