data_2011267 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e327 _journal_page_last e328 _publ_section_title ; [Hydroxytris(pentafluorophenyl)borato-O][N-isopropyl-2-(isopropylamino)- troponiminato-N]methylindium(III) ; loop_ _publ_author_name 'Guzei, Ilia A.' 'Delpech, Fabien' 'Jordan, Richard F. ' _chemical_formula_sum 'C32 H23 B F15 In N2 O' _chemical_formula_iupac '[In (C H3) (C18 H B F15 O) (C13 H19 N2)]' _chemical_formula_weight 862.15 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.6683(16) _cell_length_b 18.7739(16) _cell_length_c 19.8049(17) _cell_angle_alpha 90.00 _cell_angle_beta 117.2010(10) _cell_angle_gamma 90.00 _cell_volume 6504.2(9) _cell_formula_units_Z 8 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.761 _diffrn_ambient_temperature 183(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol In1 1.015483(11) .713348(10) .998920(11) .02628(6) Uani d . 1 A . In In2 .503805(10) .788991(10) -.020258(10) .02637(6) Uani d . 1 . . In N1 .94431(12) .79470(11) .93008(11) .0260(5) Uani d . 1 A . N N2 1.03891(13) .79699(11) 1.07708(12) .0316(6) Uani d D 1 . . N N1A .44661(13) .70280(11) -.09124(13) .0309(5) Uani d . 1 . . N N2A .50530(13) .71288(13) .05795(13) .0354(6) Uani d . 1 . . N F17 .75550(10) .72086(9) .86816(9) .0429(4) Uani d . 1 . . F F18 .70583(10) .85268(9) .86512(10) .0535(5) Uani d . 1 A . F F19 .74885(9) .92815(9) .99503(10) .0459(5) Uani d . 1 . . F F20 .84702(10) .86762(8) 1.13070(9) .0457(4) Uani d . 1 A . F F21 .89841(9) .73727(8) 1.13543(8) .0371(4) Uani d . 1 . . F F23 .75303(9) .66180(9) 1.08501(9) .0422(4) Uani d . 1 . . F F24 .75438(10) .58948(9) 1.20039(10) .0456(5) Uani d . 1 A . F F25 .84978(10) .47772(9) 1.26216(9) .0435(4) Uani d . 1 . . F F26 .95128(10) .44280(9) 1.20889(9) .0443(4) Uani d . 1 A . F F27 .95798(9) .51869(8) 1.09892(9) .0384(4) Uani d . 1 . . F F29 .69226(10) .62495(11) .92732(10) .0538(5) Uani d . 1 . . F F30 .61251(12) .53756(13) .81295(11) .0820(8) Uani d . 1 A . F F31 .68487(14) .43811(11) .76838(11) .0833(8) Uani d . 1 . . F F32 .84105(14) .43371(10) .83893(10) .0721(7) Uani d . 1 A . F F33 .92185(11) .52825(10) .94318(10) .0522(5) Uani d . 1 . . F F17A .36499(9) .77753(8) .11615(8) .0394(4) Uani d . 1 . . F F18A .31450(10) .64638(9) .11086(10) .0490(5) Uani d . 1 . . F F19A .24213(9) .57539(9) -.02309(10) .0459(5) Uani d . 1 . . F F20A .22260(10) .64096(9) -.15385(9) .0469(5) Uani d . 1 . . F F21A .27231(9) .77336(8) -.15037(8) .0369(4) Uani d . 1 . . F F23A .16799(8) .84428(8) -.10584(9) .0351(4) Uani d . 1 . . F F24A .06910(8) .92511(9) -.21657(9) .0398(4) Uani d . 1 . . F F25A .11547(9) 1.04498(8) -.26084(9) .0428(4) Uani d . 1 . . F F26A .26676(10) 1.08054(8) -.19236(9) .0441(4) Uani d . 1 . . F F27A .36855(9) .99725(8) -.08597(9) .0374(4) Uani d . 1 . . F F29A .25001(9) .88008(10) .05777(9) .0448(5) Uani d . 1 . . F F30A .28097(13) .95339(13) .18408(11) .0785(7) Uani d . 1 . . F F31A .40747(14) 1.03719(11) .24812(11) .0932(9) Uani d . 1 . . F F32A .50439(12) 1.04275(10) .18476(11) .0815(8) Uani d . 1 . . F F33A .48049(10) .96421(10) .06563(10) .0544(5) Uani d . 1 . . F B1 .85937(17) .63728(16) 1.01283(17) .0247(7) Uani d . 1 A . B B2 .34232(17) .86802(17) -.02158(17) .0257(7) Uani d . 1 . . B C1 1.08842(18) .64352(16) .9786(2) .0500(9) Uani d . 1 . . C H1A 1.0609 .5995 .9556 .075 Uiso calc R 1 A . H H1B 1.1332 .6324 1.0268 .075 Uiso calc R 1 . . H H1C 1.1050 .6663 .9442 .075 Uiso calc R 1 . . H C2 .90591(17) .78923(15) .84605(15) .0344(7) Uani d . 1 . . C H2 .8545 .8123 .8255 .041 Uiso calc R 1 . . H C3 .89599(19) .71101(16) .82333(17) .0474(8) Uani d . 1 . . C H3A .9463 .6892 .8395 .071 Uiso calc R 1 . . H H3B .8662 .7071 .7681 .071 Uiso calc R 1 . . H H3C .8691 .6864 .8478 .071 Uiso calc R 1 . . H C4 .95367(18) .82756(17) .81453(16) .0443(8) Uani d . 1 . . C H4A .9601 .8776 .8304 .067 Uiso calc R 1 . . H H4B .9277 .8249 .7590 .067 Uiso calc R 1 . . H H4C 1.0039 .8048 .8339 .067 Uiso calc R 1 . . H C5 .94310(14) .85442(13) .96655(14) .0241(6) Uani d . 1 . . C C6 .89955(16) .91399(15) .92702(16) .0341(7) Uani d . 1 A . C H6 .8741 .9075 .8735 .041 Uiso calc R 1 . . H C7 .88599(17) .98002(15) .94971(18) .0400(8) Uani d . 1 . . C H7 .8550 1.0112 .9096 .048 Uiso calc R 1 A . H C8 .91096(18) 1.00737(16) 1.0224(2) .0448(8) Uani d . 1 A . C H8 .8939 1.0537 1.0267 .054 Uiso calc R 1 . . H C9 .95805(17) .97308(17) 1.08820(19) .0435(8) Uani d . 1 . . C H9 .9682 .9985 1.1333 .052 Uiso calc R 1 A . H C10 .99322(16) .90751(15) 1.09962(16) .0347(7) Uani d . 1 A . C H10 1.0239 .8964 1.1517 .042 Uiso calc R 1 . . H C11 .99308(15) .85364(14) 1.05024(14) .0249(6) Uani d . 1 A . C C12 1.1035(2) .7939(2) 1.1546(3) .0336(9) Uiso d PD .725(5) A -1 C H12 1.1180 .8436 1.1740 .040 Uiso calc PR .725(5) A -1 H C13 1.17198(15) .7582(2) 1.1535(2) .0487(13) Uiso d PD .725(5) A -1 C H13A 1.1592 .7088 1.1365 .073 Uiso calc PR .725(5) A -1 H H13B 1.2150 .7590 1.2048 .073 Uiso calc PR .725(5) A -1 H H13C 1.1861 .7838 1.1187 .073 Uiso calc PR .725(5) A -1 H C14 1.0798(2) .7540(2) 1.20698(18) .0492(13) Uiso d PD .725(5) A -1 C H14A 1.0384 .7798 1.2106 .074 Uiso calc PR .725(5) A -1 H H14B 1.1236 .7502 1.2575 .074 Uiso calc PR .725(5) A -1 H H14C 1.0622 .7062 1.1867 .074 Uiso calc PR .725(5) A -1 H C12' 1.0918(4) .7917(4) 1.1612(8) .0336(9) Uiso d PD .28 A -2 C H12' 1.0731 .8229 1.1902 .040 Uiso calc PR .275(5) A -2 H C13' 1.1710(3) .8150(6) 1.1748(5) .068(5) Uiso d PD .275(5) A -2 C H13A' 1.2047 .8182 1.2296 .102 Uiso calc PR .275(5) A -2 H H13B' 1.1677 .8618 1.1515 .102 Uiso calc PR .275(5) A -2 H H13C' 1.1917 .7802 1.1522 .102 Uiso calc PR .275(5) A -2 H C14' 1.0942(5) .7147(4) 1.1852(4) .043(3) Uiso d PD .275(5) A -2 C H14A' 1.1015 .6836 1.1492 .064 Uiso calc PR .275(5) A -2 H H14B' 1.0460 .7025 1.1858 .064 Uiso calc PR .275(5) A -2 H H14C' 1.1367 .7080 1.2361 .064 Uiso calc PR .275(5) A -2 H O1 .94247(10) .64450(9) 1.02783(11) .0327(5) Uani d . 1 . . O H1 .9721 .6071 1.0601 .039 Uiso calc R 1 A . H C16 .82819(14) .71965(13) 1.00285(14) .0233(6) Uani d . 1 . . C C17 .77945(15) .75401(15) .93597(15) .0295(6) Uani d . 1 A . C C18 .75324(16) .82310(15) .93266(16) .0337(7) Uani d . 1 . . C C19 .77499(16) .86147(15) .99776(18) .0335(7) Uani d . 1 A . C C20 .82436(16) .83115(14) 1.06563(16) .0297(7) Uani d . 1 . . C C21 .84990(15) .76284(14) 1.06632(15) .0256(6) Uani d . 1 A . C C22 .85657(14) .59546(13) 1.08566(14) .0243(6) Uani d . 1 . . C C23 .80485(15) .60832(14) 1.11389(15) .0281(6) Uani d . 1 A . C C24 .80263(16) .57087(15) 1.17254(15) .0310(7) Uani d . 1 . . C C25 .85177(16) .51507(14) 1.20476(15) .0298(7) Uani d . 1 A . C C26 .90341(16) .49829(14) 1.17860(15) .0295(7) Uani d . 1 . . C C27 .90459(15) .53840(14) 1.12137(15) .0281(6) Uani d . 1 A . C C28 .81163(17) .58405(14) .94012(15) .0307(7) Uani d . 1 . . C C29 .73233(19) .58054(17) .90506(16) .0403(8) Uani d . 1 A . C C30 .6898(2) .5341(2) .84715(18) .0519(10) Uani d . 1 . . C C31 .7258(3) .48501(18) .82441(18) .0555(11) Uani d . 1 A . C C32 .8037(2) .48348(16) .85843(18) .0490(10) Uani d . 1 . . C C33 .84481(19) .53313(15) .91387(16) .0374(7) Uani d . 1 A . C C1A .59333(17) .85308(17) -.01762(19) .0478(9) Uani d . 1 . . C H1A1 .6410 .8413 .0275 .072 Uiso calc R 1 . . H H1A2 .5810 .9034 -.0159 .072 Uiso calc R 1 . . H H1A3 .5995 .8442 -.0633 .072 Uiso calc R 1 . . H C2A .42191(17) .70482(16) -.17387(16) .0391(8) Uani d . 1 . . C H2A .3701 .6825 -.2007 .047 Uiso calc R 1 . . H C3A .4158(2) .78161(17) -.19937(17) .0549(10) Uani d . 1 . . C H3A1 .3832 .8080 -.1827 .082 Uiso calc R 1 . . H H3A2 .3935 .7834 -.2549 .082 Uiso calc R 1 . . H H3A3 .4669 .8031 -.1771 .082 Uiso calc R 1 . . H C4A .47710(19) .66245(18) -.19317(18) .0525(9) Uani d . 1 . . C H4A1 .5278 .6845 -.1685 .079 Uiso calc R 1 . . H H4A2 .4585 .6623 -.2483 .079 Uiso calc R 1 . . H H4A3 .4803 .6134 -.1751 .079 Uiso calc R 1 . . H C5A .43756(15) .64506(15) -.05633(17) .0328(7) Uani d . 1 . . C C6A .39909(17) .58470(16) -.0982(2) .0484(9) Uani d . 1 . . C H6A .3813 .5900 -.1513 .058 Uiso calc R 1 . . H C7A .3818(2) .51926(19) -.0782(3) .0663(12) Uani d . 1 . . C H7A .3548 .4876 -.1193 .080 Uiso calc R 1 . . H C8A .3977(2) .4928(2) -.0073(3) .0780(15) Uani d . 1 . . C H8A .3802 .4460 -.0053 .094 Uiso calc R 1 . . H C9A .4362(2) .5279(2) .0598(3) .0669(12) Uani d . 1 . . C H9A .4425 .5017 .1033 .080 Uiso calc R 1 . . H C10A .46760(18) .59520(18) .0748(2) .0512(9) Uani d . 1 . . C H10A .4918 .6069 .1272 .061 Uiso calc R 1 . . H C11A .47108(16) .65052(15) .02774(18) .0358(7) Uani d . 1 . . C C12A .5463(2) .72546(18) .14084(18) .0509(9) Uani d . 1 . . C H12A .5163 .7042 .1651 .061 Uiso calc R 1 . . H C13A .6231(2) .6913(2) .1732(2) .0728(12) Uani d . 1 . . C H13D .6176 .6412 .1574 .109 Uiso calc R 1 . . H H13E .6471 .6940 .2287 .109 Uiso calc R 1 . . H H13F .6552 .7161 .1546 .109 Uiso calc R 1 . . H C14A .5545(2) .80542(19) .15616(19) .0639(11) Uani d . 1 . . C H14D .5893 .8255 .1382 .096 Uiso calc R 1 . . H H14E .5751 .8140 .2108 .096 Uiso calc R 1 . . H H14F .5043 .8282 .1293 .096 Uiso calc R 1 . . H O2 .41122(10) .86235(10) -.03770(10) .0312(4) Uani d . 1 . . O H2B .4148 .9038 -.0634 .037 Uiso calc R 1 . . H C16A .31798(14) .78511(14) -.01792(14) .0240(6) Uani d . 1 . . C C17A .32803(15) .74761(15) .04655(15) .0282(6) Uani d . 1 . . C C18A .30290(16) .67879(15) .04564(16) .0324(7) Uani d . 1 . . C C19A .26658(15) .64271(14) -.02173(17) .0329(7) Uani d . 1 . . C C20A .25722(15) .67559(15) -.08724(16) .0315(7) Uani d . 1 . . C C21A .28300(15) .74457(15) -.08379(15) .0281(6) Uani d . 1 . . C C22A .27488(15) .91480(14) -.09045(14) .0247(6) Uani d . 1 . . C C23A .19674(15) .90144(14) -.12596(15) .0267(6) Uani d . 1 . . C C24A .14377(15) .94359(15) -.18290(15) .0301(7) Uani d . 1 . . C C25A .16643(17) 1.00371(14) -.20571(15) .0306(7) Uani d . 1 . . C C26A .24251(17) 1.02106(14) -.17188(15) .0303(7) Uani d . 1 . . C C27A .29348(15) .97680(14) -.11649(15) .0269(6) Uani d . 1 . . C C28A .36475(15) .91514(14) .05644(15) .0289(7) Uani d . 1 . . C C29A .31556(17) .91811(16) .08914(16) .0362(7) Uani d . 1 . . C C30A .3296(2) .95711(18) .15283(17) .0490(9) Uani d . 1 . . C C31A .3938(3) .99832(18) .18568(18) .0602(11) Uani d . 1 . . C C32A .4425(2) 1.00036(16) .15477(19) .0535(10) Uani d . 1 . . C C33A .42794(18) .95910(15) .09173(17) .0400(8) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 In1 .02925(11) .02114(10) .02950(11) .00057(9) .01434(9) -.00002(8) In2 .02644(11) .02568(11) .02755(11) -.00003(9) .01284(9) .00087(8) N1 .0312(13) .0253(12) .0209(11) -.0019(10) .0115(10) -.0015(9) N2 .0408(14) .0230(13) .0226(12) .0019(11) .0073(11) -.0002(10) N1A .0307(13) .0272(13) .0338(13) .0008(11) .0138(11) -.0010(10) N2A .0396(14) .0381(14) .0302(13) .0027(13) .0174(12) .0083(11) F17 .0525(11) .0424(10) .0246(9) .0084(9) .0097(8) .0004(7) F18 .0567(12) .0469(12) .0425(11) .0206(9) .0102(9) .0174(9) F19 .0465(11) .0255(9) .0730(13) .0100(8) .0335(10) .0047(8) F20 .0654(12) .0311(9) .0468(11) -.0032(9) .0312(10) -.0130(8) F21 .0460(10) .0314(9) .0253(9) .0013(8) .0089(8) .0002(7) F23 .0371(10) .0463(11) .0528(11) .0157(8) .0290(9) .0171(9) F24 .0459(11) .0547(12) .0496(11) .0039(9) .0333(9) .0056(9) F25 .0565(12) .0452(11) .0310(9) -.0037(9) .0219(9) .0093(8) F26 .0551(11) .0364(10) .0415(10) .0153(9) .0221(9) .0151(8) F27 .0462(10) .0344(9) .0434(10) .0139(8) .0280(9) .0085(8) F29 .0365(10) .0761(14) .0534(12) -.0148(10) .0246(10) -.0232(10) F30 .0628(15) .129(2) .0537(13) -.0581(14) .0261(12) -.0366(13) F31 .144(2) .0671(14) .0480(12) -.0637(15) .0517(14) -.0328(11) F32 .148(2) .0354(11) .0477(12) .0111(12) .0580(14) -.0028(9) F33 .0684(14) .0500(12) .0420(11) .0255(10) .0286(10) -.0003(9) F17A .0513(11) .0344(10) .0249(9) -.0029(8) .0108(8) -.0001(7) F18A .0677(13) .0374(10) .0479(11) -.0026(9) .0316(10) .0116(8) F19A .0408(10) .0251(9) .0727(13) -.0080(8) .0269(10) -.0028(8) F20A .0460(11) .0348(10) .0455(11) -.0072(8) .0085(9) -.0170(8) F21A .0443(10) .0357(10) .0253(9) -.0015(8) .0113(8) -.0039(7) F23A .0252(9) .0355(9) .0419(10) -.0017(7) .0130(8) .0067(7) F24A .0250(9) .0433(10) .0413(10) .0045(8) .0066(8) -.0001(8) F25A .0467(11) .0365(10) .0340(10) .0145(8) .0088(8) .0071(8) F26A .0554(11) .0309(10) .0463(11) -.0004(9) .0235(9) .0093(8) F27A .0309(9) .0302(9) .0463(10) -.0062(7) .0135(8) .0021(7) F29A .0380(10) .0598(12) .0418(10) .0067(9) .0227(9) -.0023(9) F30A .0909(17) .1073(19) .0421(12) .0462(14) .0345(12) -.0020(12) F31A .135(2) .0691(15) .0336(11) .0341(15) .0020(13) -.0234(10) F32A .0833(15) .0439(12) .0548(13) -.0184(12) -.0224(12) -.0082(10) F33A .0373(11) .0505(12) .0585(12) -.0178(9) .0073(10) -.0028(9) B1 .0249(17) .0236(16) .0276(17) .0025(14) .0137(14) .0018(13) B2 .0223(16) .0272(17) .0258(17) -.0027(14) .0096(14) -.0031(13) C1 .047(2) .041(2) .075(2) .0101(16) .0392(19) .0031(17) C2 .0405(17) .0366(17) .0229(14) .0045(15) .0117(13) .0008(13) C3 .058(2) .0451(19) .0314(17) -.0066(17) .0140(16) -.0118(15) C4 .059(2) .048(2) .0282(17) .0031(17) .0215(16) .0034(14) C5 .0251(15) .0244(14) .0263(15) -.0032(12) .0149(12) .0023(11) C6 .0349(17) .0331(17) .0368(17) .0034(14) .0186(14) .0059(13) C7 .0408(19) .0280(16) .058(2) .0087(15) .0284(17) .0115(15) C8 .043(2) .0267(17) .075(3) .0031(15) .036(2) -.0067(16) C9 .0420(19) .0368(18) .056(2) -.0056(16) .0258(17) -.0216(16) C10 .0350(17) .0339(17) .0356(17) -.0052(14) .0165(14) -.0090(13) C11 .0269(15) .0247(15) .0274(15) -.0067(12) .0161(13) -.0016(11) O1 .0291(11) .0262(10) .0470(12) .0052(9) .0209(10) .0104(9) C16 .0213(13) .0234(14) .0264(14) .0006(12) .0120(12) .0025(11) C17 .0308(16) .0316(16) .0274(16) -.0011(13) .0145(13) -.0003(12) C18 .0294(16) .0315(17) .0381(17) .0072(13) .0136(14) .0115(13) C19 .0315(17) .0220(15) .056(2) .0033(13) .0276(16) .0041(14) C20 .0340(17) .0271(15) .0349(17) -.0040(13) .0216(14) -.0051(12) C21 .0259(15) .0246(14) .0277(15) .0004(12) .0135(13) .0039(11) C22 .0227(14) .0226(14) .0247(14) -.0038(12) .0082(12) -.0030(11) C23 .0234(15) .0255(15) .0313(16) .0012(12) .0088(13) .0031(12) C24 .0285(16) .0386(17) .0300(16) -.0064(14) .0170(13) -.0034(13) C25 .0355(17) .0275(15) .0229(15) -.0084(13) .0102(13) .0013(12) C26 .0332(17) .0222(14) .0269(15) .0011(12) .0084(13) .0016(12) C27 .0291(16) .0244(15) .0302(16) -.0018(12) .0132(13) -.0021(12) C28 .0457(19) .0230(15) .0272(15) -.0029(13) .0201(14) .0011(12) C29 .051(2) .0424(19) .0343(18) -.0165(16) .0255(16) -.0089(14) C30 .059(2) .065(2) .0359(19) -.035(2) .0255(18) -.0132(17) C31 .097(3) .043(2) .0337(19) -.037(2) .037(2) -.0135(16) C32 .102(3) .0260(17) .0321(18) -.0001(19) .042(2) -.0004(13) C33 .056(2) .0304(17) .0304(17) .0027(15) .0242(16) .0049(13) C1A .0393(19) .045(2) .067(2) -.0088(16) .0315(18) .0000(17) C2A .0402(18) .0375(18) .0308(16) .0016(15) .0087(14) -.0102(13) C3A .080(3) .052(2) .0261(17) .009(2) .0178(18) .0044(15) C4A .059(2) .060(2) .043(2) .0105(19) .0270(18) -.0060(17) C5A .0253(16) .0251(15) .0504(19) .0057(13) .0195(15) .0009(13) C6A .0354(19) .0325(18) .079(3) -.0014(15) .0278(18) -.0078(17) C7A .044(2) .031(2) .131(4) -.0059(17) .046(3) -.012(2) C8A .053(3) .029(2) .173(5) .0065(19) .070(3) .021(3) C9A .057(3) .043(2) .122(4) .017(2) .059(3) .042(2) C10A .048(2) .045(2) .073(2) .0175(17) .0381(19) .0258(18) C11A .0286(16) .0316(17) .054(2) .0106(14) .0250(15) .0131(14) C12A .057(2) .055(2) .0355(19) .0112(18) .0163(17) .0138(16) C13A .065(3) .097(3) .051(2) .034(2) .022(2) .012(2) C14A .066(3) .076(3) .040(2) .014(2) .0160(19) -.0049(18) O2 .0274(10) .0280(10) .0425(12) .0020(9) .0198(9) .0039(9) C16A .0171(13) .0256(14) .0265(14) .0009(12) .0076(11) -.0026(12) C17A .0260(15) .0284(15) .0281(15) .0023(13) .0104(13) -.0009(12) C18A .0329(17) .0293(16) .0374(17) .0040(13) .0179(14) .0059(13) C19A .0237(15) .0218(15) .054(2) .0001(12) .0185(15) -.0011(13) C20A .0199(15) .0290(16) .0368(17) -.0023(13) .0054(13) -.0102(13) C21A .0240(15) .0302(15) .0286(16) .0038(13) .0108(13) .0015(12) C22A .0253(15) .0254(14) .0234(14) .0026(12) .0110(12) -.0031(11) C23A .0293(16) .0260(15) .0273(15) .0006(12) .0150(13) -.0008(11) C24A .0247(16) .0319(16) .0300(16) .0037(13) .0094(13) -.0038(12) C25A .0366(18) .0269(15) .0245(15) .0098(13) .0106(14) -.0010(12) C26A .0417(18) .0218(14) .0311(16) .0030(13) .0199(14) -.0003(12) C27A .0270(15) .0257(14) .0298(15) -.0003(12) .0144(13) -.0044(12) C28A .0309(16) .0211(14) .0244(15) .0065(12) .0038(13) .0005(11) C29A .0374(18) .0347(17) .0281(16) .0118(15) .0076(14) .0016(13) C30A .064(2) .049(2) .0278(17) .0264(19) .0163(18) .0020(15) C31A .085(3) .039(2) .0259(18) .024(2) .000(2) -.0090(15) C32A .059(2) .0248(17) .038(2) .0023(17) -.0109(18) -.0008(14) C33A .0423(19) .0302(17) .0326(17) .0000(15) .0042(15) .0030(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag In1 N1 . 2.099(2) yes In1 N2 . 2.103(2) yes In1 C1 . 2.113(3) yes In1 O1 . 2.1938(17) yes In2 N2A . 2.098(2) yes In2 N1A . 2.101(2) yes In2 C1A . 2.113(3) yes In2 O2 . 2.1811(17) yes N1 C5 . 1.340(3) ? N1 C2 . 1.484(3) ? N2 C11 . 1.337(3) ? N2 C12 . 1.480(5) ? N2 C12' . 1.512(13) ? N1A C5A . 1.341(3) ? N1A C2A . 1.479(4) ? N2A C11A . 1.347(4) ? N2A C12A . 1.480(4) ? F17 C17 . 1.354(3) ? F18 C18 . 1.352(3) ? F19 C19 . 1.345(3) ? F20 C20 . 1.343(3) ? F21 C21 . 1.349(3) ? F23 C23 . 1.357(3) ? F24 C24 . 1.344(3) ? F25 C25 . 1.351(3) ? F26 C26 . 1.347(3) ? F27 C27 . 1.366(3) ? F29 C29 . 1.352(3) ? F30 C30 . 1.354(4) ? F31 C31 . 1.356(3) ? F32 C32 . 1.350(4) ? F33 C33 . 1.355(3) ? F17A C17A . 1.352(3) ? F18A C18A . 1.349(3) ? F19A C19A . 1.348(3) ? F20A C20A . 1.344(3) ? F21A C21A . 1.350(3) ? F23A C23A . 1.355(3) ? F24A C24A . 1.352(3) ? F25A C25A . 1.340(3) ? F26A C26A . 1.347(3) ? F27A C27A . 1.370(3) ? F29A C29A . 1.351(3) ? F30A C30A . 1.358(4) ? F31A C31A . 1.353(4) ? F32A C32A . 1.344(4) ? F33A C33A . 1.354(4) ? B1 O1 . 1.528(3) yes B1 C16 . 1.642(4) ? B1 C28 . 1.648(4) ? B1 C22 . 1.665(4) ? B2 O2 . 1.531(3) yes B2 C16A . 1.640(4) ? B2 C22A . 1.654(4) ? B2 C28A . 1.656(4) ? C2 C3 . 1.522(4) ? C2 C4 . 1.525(4) ? C5 C6 . 1.409(4) ? C5 C11 . 1.491(3) ? C6 C7 . 1.385(4) ? C7 C8 . 1.390(4) ? C8 C9 . 1.366(4) ? C9 C10 . 1.379(4) ? C10 C11 . 1.406(4) ? C12 C13 . 1.5118(19) ? C12 C14 . 1.5160(19) ? C12' C14' . 1.516(2) ? C12' C13' . 1.518(2) ? C16 C17 . 1.389(3) ? C16 C21 . 1.389(4) ? C17 C18 . 1.386(4) ? C18 C19 . 1.364(4) ? C19 C20 . 1.371(4) ? C20 C21 . 1.375(4) ? C22 C23 . 1.388(4) ? C22 C27 . 1.389(4) ? C23 C24 . 1.376(4) ? C24 C25 . 1.369(4) ? C25 C26 . 1.371(4) ? C26 C27 . 1.370(4) ? C28 C33 . 1.386(4) ? C28 C29 . 1.389(4) ? C29 C30 . 1.378(4) ? C30 C31 . 1.358(5) ? C31 C32 . 1.363(5) ? C32 C33 . 1.385(4) ? C2A C3A . 1.514(4) ? C2A C4A . 1.528(4) ? C5A C6A . 1.404(4) ? C5A C11A . 1.488(4) ? C6A C7A . 1.381(5) ? C7A C8A . 1.383(6) ? C8A C9A . 1.361(6) ? C9A C10A . 1.378(5) ? C10A C11A . 1.418(4) ? C12A C13A . 1.490(4) ? C12A C14A . 1.525(4) ? C16A C21A . 1.391(3) ? C16A C17A . 1.391(4) ? C17A C18A . 1.380(4) ? C18A C19A . 1.370(4) ? C19A C20A . 1.371(4) ? C20A C21A . 1.381(4) ? C22A C23A . 1.390(4) ? C22A C27A . 1.388(4) ? C23A C24A . 1.382(4) ? C24A C25A . 1.364(4) ? C25A C26A . 1.370(4) ? C26A C27A . 1.376(4) ? C28A C33A . 1.386(4) ? C28A C29A . 1.390(4) ? C29A C30A . 1.373(4) ? C30A C31A . 1.366(5) ? C31A C32A . 1.353(5) ? C32A C33A . 1.383(4) ?