#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200576.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_2200576 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o863 _journal_page_last o865 _publ_section_title ; 2,2,6,6-Tetramethyl-3,5-bis(2,6-diisopropylphenylimino)heptane at 150 K ; loop_ _publ_author_name 'Bailey, Philip J.' 'Liddle, Stephen T.' 'Parsons, Simon' _chemical_formula_moiety 'C35 H54 N2' _chemical_formula_sum 'C35 H54 N2' _chemical_formula_iupac 'C35 H54 N2' _chemical_formula_weight 502.80 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 41.471(4) _cell_length_b 9.3431(9) _cell_length_c 24.989(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.077(2) _cell_angle_gamma 90.00 _cell_volume 9468.0(16) _cell_formula_units_Z 12 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.058 _diffrn_ambient_temperature 150(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 N1 .20403(3) .83135(15) .09213(6) .0248(3) Uani d . 1 . . N N2 .12744(4) .79900(17) -.03313(6) .0316(4) Uani d . 1 . . N C1 .16297(4) .87388(19) .15363(7) .0263(4) Uani d . 1 . . C C2 .18945(5) .8527(2) .20558(7) .0383(5) Uani d . 1 . . C H2B .1793 .8559 .2376 .057 Uiso calc R 1 . . H H2C .2059 .9290 .2084 .057 Uiso calc R 1 . . H H2D .2002 .7597 .2041 .057 Uiso calc R 1 . . H C3 .13716(5) .7545(2) .15055(8) .0374(5) Uani d . 1 . . C H3A .1285 .7546 .1841 .056 Uiso calc R 1 . . H H3B .1475 .6617 .1466 .056 Uiso calc R 1 . . H H3C .1191 .7709 .1189 .056 Uiso calc R 1 . . H C4 .14686(5) 1.0197(2) .15943(8) .0364(5) Uani d . 1 . . C H4A .1385 1.0213 .1933 .055 Uiso calc R 1 . . H H4B .1286 1.0351 .1281 .055 Uiso calc R 1 . . H H4C .1632 1.0959 .1605 .055 Uiso calc R 1 . . H C5 .17610(4) .87051(18) .10016(7) .0240(4) Uani d . 1 . . C C6 .15109(4) .9287(2) .05112(7) .0359(5) Uani d . 1 . . C H6A .1288 .9109 .0583 .043 Uiso calc R 1 . . H H6B .1540 1.0339 .0507 .043 Uiso calc R 1 . . H C7 .15099(4) .87509(19) -.00586(7) .0248(4) Uani d . 1 . . C C8 .17728(4) .9244(2) -.03722(7) .0286(4) Uani d . 1 . . C C9 .20138(5) .8010(2) -.03904(8) .0363(5) Uani d . 1 . . C H9A .1892 .7171 -.0560 .055 Uiso calc R 1 . . H H9B .2129 .7772 -.0017 .055 Uiso calc R 1 . . H H9C .2175 .8299 -.0606 .055 Uiso calc R 1 . . H C10 .19574(5) 1.0566(2) -.01127(8) .0396(5) Uani d . 1 . . C H10A .1800 1.1345 -.0105 .059 Uiso calc R 1 . . H H10B .2118 1.0862 -.0328 .059 Uiso calc R 1 . . H H10C .2073 1.0341 .0262 .059 Uiso calc R 1 . . H C11 .16028(5) .9624(2) -.09604(8) .0437(5) Uani d . 1 . . C H11A .1482 .8789 -.1135 .066 Uiso calc R 1 . . H H11B .1769 .9908 -.1166 .066 Uiso calc R 1 . . H H11C .1449 1.0418 -.0956 .066 Uiso calc R 1 . . H C12 .23179(4) .78032(18) .13089(7) .0241(4) Uani d . 1 . . C C13 .25773(4) .87647(19) .15185(7) .0257(4) Uani d . 1 . . C C14 .28565(4) .8226(2) .18620(7) .0316(4) Uani d . 1 . . C H14A .3030 .8864 .2013 .038 Uiso calc R 1 . . H C15 .28911(5) .6788(2) .19919(8) .0335(5) Uani d . 1 . . C H15A .3085 .6445 .2231 .040 Uiso calc R 1 . . H C16 .26406(4) .5859(2) .17699(7) .0319(4) Uani d . 1 . . C H16A .2665 .4868 .1855 .038 Uiso calc R 1 . . H C17 .23520(4) .63329(19) .14240(7) .0263(4) Uani d . 1 . . C C18 .25620(4) 1.03292(19) .13577(7) .0293(4) Uani d . 1 . . C H18A .2325 1.0589 .1221 .035 Uiso calc R 1 . . H C19 .27030(5) 1.1322(2) .18343(9) .0441(5) Uani d . 1 . . C H19A .2585 1.1173 .2131 .066 Uiso calc R 1 . . H H19B .2677 1.2319 .1711 .066 Uiso calc R 1 . . H H19C .2938 1.1111 .1967 .066 Uiso calc R 1 . . H C20 .27432(5) 1.0558(2) .08906(9) .0431(5) Uani d . 1 . . C H20A .2651 .9919 .0586 .065 Uiso calc R 1 . . H H20B .2978 1.0347 .1020 .065 Uiso calc R 1 . . H H20C .2717 1.1554 .0767 .065 Uiso calc R 1 . . H C21 .20890(4) .52544(19) .11730(7) .0299(4) Uani d . 1 . . C H21A .1885 .5798 .1006 .036 Uiso calc R 1 . . H C22 .20019(5) .4229(2) .16012(8) .0395(5) Uani d . 1 . . C H22A .1928 .4782 .1887 .059 Uiso calc R 1 . . H H22B .2197 .3666 .1765 .059 Uiso calc R 1 . . H H22C .1825 .3585 .1425 .059 Uiso calc R 1 . . H C23 .22010(5) .4433(2) .07154(9) .0427(5) Uani d . 1 . . C H23A .2253 .5111 .0446 .064 Uiso calc R 1 . . H H23B .2024 .3790 .0537 .064 Uiso calc R 1 . . H H23C .2398 .3870 .0870 .064 Uiso calc R 1 . . H C24 .09973(5) .7528(2) -.01259(7) .0322(4) Uani d . 1 . . C C25 .09847(5) .6100(2) .00478(7) .0329(4) Uani d . 1 . . C C26 .07011(5) .5651(2) .02182(8) .0380(5) Uani d . 1 . . C H26A .0689 .4700 .0347 .046 Uiso calc R 1 . . H C27 .04381(5) .6559(2) .02033(8) .0424(5) Uani d . 1 . . C H27A .0247 .6231 .0319 .051 Uiso calc R 1 . . H C28 .04516(5) .7945(2) .00200(8) .0407(5) Uani d . 1 . . C H28A .0267 .8558 .0008 .049 Uiso calc R 1 . . H C29 .07286(5) .8467(2) -.01480(8) .0346(5) Uani d . 1 . . C C30 .12693(5) .5091(2) .00371(8) .0359(5) Uani d . 1 . . C H30A .1478 .5636 .0172 .043 Uiso calc R 1 . . H C31 .12755(5) .3789(2) .04053(9) .0489(6) Uani d . 1 . . C H31A .1279 .4104 .0780 .073 Uiso calc R 1 . . H H31B .1473 .3219 .0400 .073 Uiso calc R 1 . . H H31C .1079 .3205 .0273 .073 Uiso calc R 1 . . H C32 .12696(6) .4610(2) -.05500(9) .0487(6) Uani d . 1 . . C H32A .1270 .5453 -.0783 .073 Uiso calc R 1 . . H H32B .1072 .4035 -.0690 .073 Uiso calc R 1 . . H H32C .1467 .4034 -.0552 .073 Uiso calc R 1 . . H C33 .07342(5) .9974(2) -.03751(8) .0381(5) Uani d . 1 . . C H33A .0966 1.0329 -.0269 .046 Uiso calc R 1 . . H C34 .05168(6) 1.1039(3) -.01514(10) .0554(6) Uani d . 1 . . C H34A .0577 1.1042 .0249 .083 Uiso calc R 1 . . H H34B .0285 1.0760 -.0270 .083 Uiso calc R 1 . . H H34C .0549 1.1998 -.0290 .083 Uiso calc R 1 . . H C35 .06415(6) .9949(3) -.10001(9) .0546(6) Uani d . 1 . . C H35A .0784 .9268 -.1140 .082 Uiso calc R 1 . . H H35B .0671 1.0907 -.1143 .082 Uiso calc R 1 . . H H35C .0411 .9656 -.1118 .082 Uiso calc R 1 . . H N3 .04350(3) .56371(15) .19867(6) .0265(3) Uani d . 1 . . N C36 -.00924(4) .4675(2) .15912(8) .0327(4) Uani d . 1 . . C C37 .01013(5) .3793(2) .12533(8) .0393(5) Uani d . 1 . . C H37A .0226 .3049 .1484 .059 Uiso calc R 1 . . H H37B .0254 .4418 .1111 .059 Uiso calc R 1 . . H H37C -.0052 .3345 .0947 .059 Uiso calc R 1 . . H C38 -.02884(6) .5824(3) .12150(11) .0678(8) Uani d . 1 . . C H38A -.0415 .6406 .1425 .102 Uiso calc R 1 . . H H38B -.0440 .5357 .0911 .102 Uiso calc R 1 . . H H38C -.0135 .6438 .1070 .102 Uiso calc R 1 . . H C39 -.03273(6) .3701(3) .18060(11) .0650(8) Uani d . 1 . . C H39A -.0201 .2975 .2046 .097 Uiso calc R 1 . . H H39B -.0474 .3229 .1498 .097 Uiso calc R 1 . . H H39C -.0459 .4266 .2013 .097 Uiso calc R 1 . . H C40 .01407(4) .54663(18) .20530(7) .0248(4) Uani d . 1 . . C C41 .0000 .6200(3) .2500 .0314(6) Uani d S 1 . . C H41A -.0177 .6837 .2306 .038 Uiso calc PR .50 . . H H41B .0177 .6837 .2694 .038 Uiso calc PR .50 . . H C42 .06920(4) .63572(19) .23488(7) .0261(4) Uani d . 1 . . C C43 .09599(4) .5499(2) .26040(7) .0285(4) Uani d . 1 . . C C44 .12235(5) .6153(2) .29493(8) .0347(5) Uani d . 1 . . C H44A .1402 .5584 .3135 .042 Uiso calc R 1 . . H C45 .12310(5) .7610(2) .30284(8) .0404(5) Uani d . 1 . . C H45A .1412 .8038 .3273 .048 Uiso calc R 1 . . H C46 .09755(5) .8452(2) .27521(8) .0373(5) Uani d . 1 . . C H46A .0986 .9460 .2803 .045 Uiso calc R 1 . . H C47 .07020(4) .7857(2) .24004(7) .0297(4) Uani d . 1 . . C C48 .09675(4) .3918(2) .24642(8) .0329(4) Uani d . 1 . . C H48A .0735 .3567 .2386 .040 Uiso calc R 1 . . H C49 .11621(5) .2993(2) .29231(10) .0505(6) Uani d . 1 . . C H49A .1073 .3119 .3254 .076 Uiso calc R 1 . . H H49B .1394 .3280 .2998 .076 Uiso calc R 1 . . H H49C .1143 .1985 .2812 .076 Uiso calc R 1 . . H C50 .10978(6) .3750(2) .19376(10) .0526(6) Uani d . 1 . . C H50A .0969 .4354 .1650 .079 Uiso calc R 1 . . H H50B .1078 .2747 .1820 .079 Uiso calc R 1 . . H H50C .1330 .4041 .2005 .079 Uiso calc R 1 . . H C51 .04393(5) .8799(2) .20547(8) .0353(5) Uani d . 1 . . C H51A .0224 .8290 .2017 .042 Uiso calc R 1 . . H C52 .04028(8) 1.0244(3) .23072(12) .0858(10) Uani d . 1 . . C H52A .0359 1.0112 .2675 .129 Uiso calc R 1 . . H H52B .0219 1.0763 .2079 .129 Uiso calc R 1 . . H H52C .0607 1.0793 .2332 .129 Uiso calc R 1 . . H C53 .05044(6) .8985(3) .14854(10) .0715(8) Uani d . 1 . . C H53A .0332 .9590 .1269 .107 Uiso calc R 1 . . H H53B .0503 .8046 .1310 .107 Uiso calc R 1 . . H H53C .0720 .9438 .1509 .107 Uiso calc R 1 . . H 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 N1 .0264(8) .0244(8) .0237(8) -.0015(6) .0054(6) .0006(6) N2 .0335(9) .0338(9) .0293(9) -.0027(7) .0109(7) -.0030(7) C1 .0282(9) .0281(10) .0233(10) .0020(8) .0071(7) -.0016(8) C2 .0397(11) .0553(14) .0216(10) .0108(10) .0105(8) -.0009(9) C3 .0436(12) .0366(11) .0385(12) -.0034(9) .0233(10) -.0030(9) C4 .0387(11) .0339(11) .0383(12) .0050(9) .0122(9) -.0011(9) C5 .0248(9) .0222(9) .0247(10) -.0040(7) .0043(7) .0003(7) C6 .0252(10) .0547(13) .0287(10) .0006(9) .0075(8) .0030(9) C7 .0255(9) .0243(9) .0244(10) .0081(8) .0048(7) .0033(7) C8 .0287(10) .0316(10) .0264(10) .0028(8) .0081(8) .0037(8) C9 .0362(11) .0405(12) .0368(11) .0047(9) .0178(9) .0011(9) C10 .0398(11) .0377(12) .0446(12) -.0035(9) .0164(10) .0013(9) C11 .0427(12) .0589(14) .0326(11) .0032(11) .0146(9) .0140(10) C12 .0263(9) .0294(10) .0183(9) .0035(8) .0087(7) -.0002(7) C13 .0273(9) .0280(10) .0234(9) .0026(8) .0090(7) -.0022(8) C14 .0278(10) .0360(11) .0300(11) -.0012(8) .0038(8) -.0043(8) C15 .0294(10) .0361(11) .0330(11) .0068(9) .0021(8) .0050(9) C16 .0355(11) .0274(10) .0339(11) .0054(9) .0099(9) .0047(8) C17 .0282(10) .0278(10) .0249(10) .0017(8) .0102(8) .0012(8) C18 .0274(10) .0270(10) .0331(11) .0008(8) .0052(8) -.0021(8) C19 .0465(12) .0320(12) .0497(13) .0030(10) .0008(10) -.0085(10) C20 .0494(13) .0318(12) .0530(14) .0055(10) .0217(11) .0075(10) C21 .0313(10) .0273(10) .0323(11) .0027(8) .0095(8) .0030(8) C22 .0373(11) .0363(12) .0466(13) -.0014(9) .0122(9) .0074(9) C23 .0464(12) .0378(12) .0474(13) -.0058(10) .0174(10) -.0104(10) C24 .0341(11) .0396(12) .0242(10) -.0046(9) .0091(8) -.0068(8) C25 .0340(11) .0404(12) .0235(10) -.0055(9) .0044(8) -.0038(8) C26 .0410(12) .0437(12) .0295(11) -.0087(10) .0079(9) -.0011(9) C27 .0380(12) .0561(15) .0364(12) -.0091(10) .0151(9) -.0032(10) C28 .0355(11) .0511(14) .0372(12) .0023(10) .0111(9) -.0063(10) C29 .0351(11) .0413(12) .0278(11) -.0031(9) .0075(8) -.0050(9) C30 .0349(11) .0359(11) .0355(11) -.0044(9) .0039(9) -.0014(9) C31 .0457(13) .0458(13) .0532(14) -.0012(11) .0057(11) .0060(11) C32 .0531(14) .0512(14) .0426(13) .0105(11) .0116(11) -.0052(10) C33 .0357(11) .0406(12) .0371(12) .0021(9) .0060(9) -.0025(9) C34 .0532(14) .0480(14) .0665(16) .0054(11) .0161(12) -.0054(12) C35 .0687(16) .0503(14) .0425(14) .0000(12) .0061(12) .0023(11) N3 .0267(8) .0247(8) .0293(8) -.0005(6) .0088(7) -.0011(6) C36 .0265(10) .0311(11) .0397(11) -.0005(8) .0050(8) -.0036(9) C37 .0393(11) .0452(13) .0323(11) -.0050(10) .0052(9) -.0099(9) C38 .0625(16) .0556(16) .0671(17) .0167(13) -.0278(13) -.0115(13) C39 .0613(15) .0655(17) .0790(18) -.0355(13) .0396(14) -.0366(14) C40 .0275(10) .0200(9) .0287(10) .0040(7) .0097(8) .0053(7) C41 .0321(14) .0248(14) .0403(16) .000 .0147(12) .000 C42 .0271(9) .0283(10) .0262(10) -.0027(8) .0129(8) -.0053(8) C43 .0260(9) .0308(10) .0320(10) -.0028(8) .0133(8) -.0018(8) C44 .0295(10) .0415(12) .0338(11) -.0009(9) .0081(8) -.0021(9) C45 .0381(12) .0481(13) .0347(12) -.0105(10) .0071(9) -.0129(10) C46 .0475(12) .0272(11) .0419(12) -.0099(9) .0204(10) -.0117(9) C47 .0340(10) .0285(10) .0310(10) -.0021(8) .0171(8) -.0032(8) C48 .0242(10) .0290(11) .0475(12) .0009(8) .0118(9) .0003(9) C49 .0361(12) .0381(13) .0748(16) .0017(10) .0058(11) .0065(11) C50 .0609(15) .0349(12) .0726(17) .0046(11) .0384(13) -.0097(11) C51 .0381(11) .0263(10) .0454(12) .0002(9) .0176(9) .0016(9) C52 .120(3) .0432(16) .082(2) .0374(16) -.0071(18) -.0103(14) C53 .0538(15) .115(2) .0479(15) .0253(16) .0152(12) .0267(15) 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 N1 C5 . 1.270(2) yes N1 C12 . 1.423(2) yes N2 C7 . 1.283(2) yes N2 C24 . 1.420(2) yes C1 C2 . 1.528(2) no C1 C3 . 1.537(3) no C1 C4 . 1.538(2) no C1 C5 . 1.545(2) no C2 H2B . .9800 no C2 H2C . .9800 no C2 H2D . .9800 no C3 H3A . .9800 no C3 H3B . .9800 no C3 H3C . .9800 no C4 H4A . .9800 no C4 H4B . .9800 no C4 H4C . .9800 no C5 C6 . 1.530(2) yes C6 C7 . 1.509(3) yes C6 H6A . .9900 no C6 H6B . .9900 no C7 C8 . 1.540(2) no C8 C10 . 1.525(3) no C8 C9 . 1.533(3) no C8 C11 . 1.533(3) no C9 H9A . .9800 no C9 H9B . .9800 no C9 H9C . .9800 no C10 H10A . .9800 no C10 H10B . .9800 no C10 H10C . .9800 no C11 H11A . .9800 no C11 H11B . .9800 no C11 H11C . .9800 no C12 C17 . 1.405(2) no C12 C13 . 1.415(2) no C13 C14 . 1.384(2) no C13 C18 . 1.514(2) no C14 C15 . 1.383(3) no C14 H14A . .9500 no C15 C16 . 1.378(3) no C15 H15A . .9500 no C16 C17 . 1.394(2) no C16 H16A . .9500 no C17 C21 . 1.520(2) no C18 C19 . 1.526(3) no C18 C20 . 1.529(3) no C18 H18A . 1.0000 no C19 H19A . .9800 no C19 H19B . .9800 no C19 H19C . .9800 no C20 H20A . .9800 no C20 H20B . .9800 no C20 H20C . .9800 no C21 C23 . 1.528(3) no C21 C22 . 1.534(3) no C21 H21A . 1.0000 no C22 H22A . .9800 no C22 H22B . .9800 no C22 H22C . .9800 no C23 H23A . .9800 no C23 H23B . .9800 no C23 H23C . .9800 no C24 C25 . 1.408(3) no C24 C29 . 1.410(3) no C25 C26 . 1.396(3) no C25 C30 . 1.515(3) no C26 C27 . 1.376(3) no C26 H26A . .9500 no C27 C28 . 1.378(3) no C27 H27A . .9500 no C28 C29 . 1.391(3) no C28 H28A . .9500 no C29 C33 . 1.521(3) no C30 C31 . 1.522(3) no C30 C32 . 1.535(3) no C30 H30A . 1.0000 no C31 H31A . .9800 no C31 H31B . .9800 no C31 H31C . .9800 no C32 H32A . .9800 no C32 H32B . .9800 no C32 H32C . .9800 no C33 C34 . 1.525(3) no C33 C35 . 1.528(3) no C33 H33A . 1.0000 no C34 H34A . .9800 no C34 H34B . .9800 no C34 H34C . .9800 no C35 H35A . .9800 no C35 H35B . .9800 no C35 H35C . .9800 no N3 C40 . 1.275(2) yes N3 C42 . 1.416(2) yes C36 C39 . 1.512(3) no C36 C37 . 1.524(3) no C36 C40 . 1.531(3) no C36 C38 . 1.541(3) no C37 H37A . .9800 no C37 H37B . .9800 no C37 H37C . .9800 no C38 H38A . .9800 no C38 H38B . .9800 no C38 H38C . .9800 no C39 H39A . .9800 no C39 H39B . .9800 no C39 H39C . .9800 no C40 C41 . 1.527(2) yes C41 C40 2 1.527(2) no C41 H41A . .9900 no C41 H41B . .9900 no C42 C47 . 1.407(3) no C42 C43 . 1.410(3) no C43 C44 . 1.385(3) no C43 C48 . 1.520(3) no C44 C45 . 1.375(3) no C44 H44A . .9500 no C45 C46 . 1.383(3) no C45 H45A . .9500 no C46 C47 . 1.397(3) no C46 H46A . .9500 no C47 C51 . 1.522(3) no C48 C49 . 1.525(3) no C48 C50 . 1.532(3) no C48 H48A . 1.0000 no C49 H49A . .9800 no C49 H49B . .9800 no C49 H49C . .9800 no C50 H50A . .9800 no C50 H50B . .9800 no C50 H50C . .9800 no C51 C52 . 1.510(3) no C51 C53 . 1.512(3) no C51 H51A . 1.0000 no C52 H52A . .9800 no C52 H52B . .9800 no C52 H52C . .9800 no C53 H53A . .9800 no C53 H53B . .9800 no C53 H53C . .9800 no