data_2012370
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1408
_journal_page_last  1409
_publ_section_title
;
{N-[Dimethyl(\h^5^-1,2,5,7-tetramethylindenyl)silyl]cyclobutylamido-\kN}-
(\h^4^-1,4-diphenyl-1,3-butadiene)titanium(II)
;
loop_
_publ_author_name
  'Abboud, Khalil A.'
  'Nickias, Peter N.'
  'Chen, Eugene Y.-X.'
_chemical_formula_moiety  'C35 H41 N Si Ti'
_chemical_formula_sum  'C35 H41 N Si Ti'
_chemical_formula_iupac  '[Ti (C19 H27 N Si) (C16 H14)]'
_chemical_formula_weight  551.68
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.0726(6)
_cell_length_b  20.5090(10)
_cell_length_c  13.9311(8)
_cell_angle_alpha  90.00
_cell_angle_beta  112.0200(10)
_cell_angle_gamma  90.00
_cell_volume  2932.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.249
_diffrn_ambient_temperature  173(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
  Ti  .54291(4)  .272935(19)  .63494(3)  .02444(11) Uani d . 1 . . Ti
  Si  .53023(6)  .19255(3)  .79841(5)  .02882(16) Uani d . 1 . . Si
  N1  .42767(17)  .21588(8)  .67538(13)  .0254(4) Uani d . 1 . . N
  C1  .6683(2)  .24417(11)  .79705(16)  .0281(5) Uani d . 1 . . C
  C2  .7466(2)  .22813(12)  .73696(17)  .0341(6) Uani d . 1 . . C
  C3  .7827(2)  .28541(13)  .70004(18)  .0365(6) Uani d . 1 . . C
  C4  .7465(3)  .40900(13)  .73082(19)  .0430(7) Uani d . 1 . . C
  C5  .6883(3)  .44781(13)  .7797(2)  .0459(7) Uani d . 1 . . C
  H5A  .6986  .4937  .7767  .055 Uiso calc R 1 . . H
  C6  .6125(2)  .42359(12)  .83547(18)  .0385(6) Uani d . 1 . . C
  C7  .6001(2)  .35835(11)  .84316(17)  .0304(5) Uani d . 1 . . C
  H7A  .5481  .3418  .8785  .037 Uiso calc R 1 . . H
  C8  .6640(2)  .31427(11)  .79906(15)  .0271(5) Uani d . 1 . . C
  C9  .7346(2)  .34012(12)  .73911(17)  .0321(5) Uani d . 1 . . C
  C10  .4731(3)  .21363(16)  .9048(2)  .0404(7) Uani d . 1 . . C
  H10A  .432(2)  .2551(12)  .8964(17)  .032(7) Uiso d . 1 . . H
  H10B  .416(3)  .1807(14)  .911(2)  .067(9) Uiso d . 1 . . H
  H10C  .551(3)  .2130(13)  .973(2)  .071(9) Uiso d . 1 . . H
  C11  .5712(3)  .10433(14)  .8134(2)  .0454(7) Uani d . 1 . . C
  H11A  .566(3)  .0842(13)  .748(2)  .058(8) Uiso d . 1 . . H
  H11B  .509(3)  .0803(13)  .8317(19)  .051(8) Uiso d . 1 . . H
  H11C  .651(3)  .0983(12)  .867(2)  .048(8) Uiso d . 1 . . H
  C12  .2939(2)  .19578(11)  .62254(16)  .0278(5) Uani d . 1 . . C
  H12A  .2614  .2139  .5507  .033 Uiso calc R 1 . . H
  C13  .2535(2)  .12358(11)  .61712(19)  .0398(6) Uani d . 1 . . C
  H13A  .2426  .1021  .5507  .048 Uiso calc R 1 . . H
  H13B  .3094  .0972  .6768  .048 Uiso calc R 1 . . H
  C14  .1250(3)  .14548(14)  .6249(2)  .0494(7) Uani d . 1 . . C
  H14A  .0522  .1502  .5572  .059 Uiso calc R 1 . . H
  H14B  .0986  .1190  .6733  .059 Uiso calc R 1 . . H
  C15  .1916(2)  .20993(13)  .6710(2)  .0445(7) Uani d . 1 . . C
  H15A  .2279  .2109  .7476  .053 Uiso calc R 1 . . H
  H15B  .1375  .2490  .6422  .053 Uiso calc R 1 . . H
  C16  .7869(3)  .16054(13)  .7182(2)  .0490(7) Uani d . 1 . . C
  H16A  .8745  .1512  .7686  .074 Uiso calc R 1 . . H
  H16B  .7871  .1580  .6480  .074 Uiso calc R 1 . . H
  H16C  .7253  .1286  .7257  .074 Uiso calc R 1 . . H
  C17  .8739(3)  .28722(15)  .6413(2)  .0578(9) Uani d . 1 . . C
  H17A  .9638  .2927  .6904  .087 Uiso calc R 1 . . H
  H17B  .8502  .3238  .5925  .087 Uiso calc R 1 . . H
  H17C  .8665  .2463  .6032  .087 Uiso calc R 1 . . H
  C18  .8238(3)  .43774(15)  .6716(2)  .0673(9) Uani d . 1 . . C
  H18A  .8210  .4854  .6745  .101 Uiso calc R 1 . . H
  H18B  .7861  .4234  .5993  .101 Uiso calc R 1 . . H
  H18C  .9144  .4230  .7027  .101 Uiso calc R 1 . . H
  C19  .5455(3)  .47112(13)  .8818(2)  .0532(8) Uani d . 1 . . C
  H19A  .4977  .4470  .9171  .080 Uiso calc R 1 . . H
  H19B  .4846  .4980  .8267  .080 Uiso calc R 1 . . H
  H19C  .6108  .4992  .9317  .080 Uiso calc R 1 . . H
  C20  .5099(2)  .23085(12)  .48052(16)  .0291(5) Uani d . 1 . . C
  H20  .422(2)  .2268(10)  .4684(16)  .028(6) Uiso d . 1 . . H
  C21  .5469(2)  .29640(12)  .47512(17)  .0318(6) Uani d . 1 . . C
  H21  .626(2)  .3056(10)  .4642(17)  .035(6) Uiso d . 1 . . H
  C22  .4970(2)  .35083(12)  .50795(17)  .0325(6) Uani d . 1 . . C
  H22  .548(2)  .3904(11)  .5134(16)  .027(6) Uiso d . 1 . . H
  C23  .3999(2)  .35019(12)  .55152(16)  .0290(5) Uani d . 1 . . C
  H23  .336(2)  .3140(10)  .5279(16)  .029(6) Uiso d . 1 . . H
  C24  .5698(2)  .17466(12)  .44952(16)  .0306(5) Uani d . 1 . . C
  C25  .5279(3)  .11183(13)  .45826(19)  .0434(7) Uani d . 1 . . C
  H25A  .4601  .1058  .4836  .052 Uiso calc R 1 . . H
  C26  .5828(3)  .05788(13)  .4310(2)  .0512(7) Uani d . 1 . . C
  H26A  .5530  .0155  .4386  .061 Uiso calc R 1 . . H
  C27  .6804(3)  .06510(14)  .3927(2)  .0495(7) Uani d . 1 . . C
  H27A  .7184  .0280  .3743  .059 Uiso calc R 1 . . H
  C28  .7218(3)  .12687(13)  .3816(2)  .0480(7) Uani d . 1 . . C
  H28A  .7884  .1326  .3549  .058 Uiso calc R 1 . . H
  C29  .6668(3)  .18069(13)  .40919(19)  .0407(6) Uani d . 1 . . C
  H29A  .6962  .2230  .4004  .049 Uiso calc R 1 . . H
  C30  .3498(2)  .40971(11)  .58318(16)  .0304(5) Uani d . 1 . . C
  C31  .2370(3)  .40653(13)  .60537(19)  .0419(6) Uani d . 1 . . C
  H31A  .1963  .3655  .6030  .050 Uiso calc R 1 . . H
  C32  .1830(3)  .46159(15)  .6307(2)  .0502(7) Uani d . 1 . . C
  H32A  .1051  .4581  .6440  .060 Uiso calc R 1 . . H
  C33  .2417(3)  .52136(13)  .6367(2)  .0480(7) Uani d . 1 . . C
  H33A  .2047  .5592  .6539  .058 Uiso calc R 1 . . H
  C34  .3542(3)  .52577(13)  .61760(19)  .0449(7) Uani d . 1 . . C
  H34A  .3958  .5668  .6227  .054 Uiso calc R 1 . . H
  C35  .4078(2)  .47088(12)  .59091(18)  .0376(6) Uani d . 1 . . C
  H35A  .4856  .4750  .5776  .045 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
  Ti  .0222(2)  .0287(2)  .0222(2)  -.00113(18)  .00805(15)  -.00125(17)
  Si  .0308(4)  .0266(4)  .0263(3)  -.0003(3)  .0075(3)  .0019(3)
  N1  .0239(10)  .0261(11)  .0252(9)  .0000(8)  .0081(8)  -.0006(7)
  C1  .0245(13)  .0317(14)  .0231(11)  .0020(10)  .0031(9)  -.0011(9)
  C2  .0234(12)  .0441(16)  .0291(12)  .0040(11)  .0033(10)  -.0049(11)
  C3  .0213(13)  .0543(18)  .0331(13)  -.0021(11)  .0091(10)  -.0061(11)
  C4  .0432(16)  .0444(17)  .0371(14)  -.0204(13)  .0100(12)  -.0015(12)
  C5  .0526(18)  .0266(15)  .0467(16)  -.0118(12)  .0049(14)  -.0013(12)
  C6  .0416(16)  .0342(16)  .0307(13)  .0027(12)  .0032(11)  -.0065(11)
  C7  .0320(14)  .0288(14)  .0281(12)  -.0008(10)  .0086(10)  -.0012(10)
  C8  .0227(12)  .0326(14)  .0211(11)  -.0025(10)  .0026(9)  -.0043(9)
  C9  .0225(13)  .0403(15)  .0290(12)  -.0080(10)  .0047(10)  -.0028(10)
  C10  .0462(17)  .046(2)  .0306(14)  -.0092(14)  .0157(13)  .0013(12)
  C11  .0436(19)  .0329(17)  .0489(18)  .0027(13)  .0049(15)  .0076(13)
  C12  .0255(13)  .0321(13)  .0243(11)  -.0031(10)  .0076(9)  .0014(9)
  C13  .0426(16)  .0318(15)  .0367(14)  -.0080(11)  .0053(12)  .0051(11)
  C14  .0367(16)  .067(2)  .0430(15)  -.0186(14)  .0135(13)  .0071(14)
  C15  .0309(15)  .066(2)  .0389(14)  -.0062(12)  .0154(12)  -.0090(12)
  C16  .0401(17)  .0530(19)  .0492(16)  .0161(13)  .0113(13)  -.0087(13)
  C17  .0306(16)  .098(3)  .0492(17)  -.0104(15)  .0204(13)  -.0154(16)
  C18  .072(2)  .068(2)  .066(2)  -.0346(18)  .0306(18)  .0016(16)
  C19  .069(2)  .0363(17)  .0449(16)  .0139(14)  .0106(15)  -.0085(12)
  C20  .0258(13)  .0366(15)  .0245(11)  -.0007(11)  .0091(10)  -.0021(10)
  C21  .0327(14)  .0399(16)  .0249(12)  -.0006(11)  .0133(10)  -.0006(10)
  C22  .0357(15)  .0334(15)  .0284(12)  -.0022(11)  .0119(11)  .0014(10)
  C23  .0319(14)  .0290(14)  .0257(12)  -.0019(11)  .0104(10)  .0015(10)
  C24  .0320(14)  .0358(15)  .0234(12)  .0012(10)  .0098(10)  -.0020(10)
  C25  .0542(18)  .0420(17)  .0439(15)  -.0041(13)  .0298(14)  -.0037(12)
  C26  .070(2)  .0350(17)  .0571(18)  -.0043(14)  .0339(16)  -.0039(13)
  C27  .062(2)  .0411(18)  .0512(17)  .0118(14)  .0274(15)  -.0065(13)
  C28  .0477(18)  .0471(19)  .0601(18)  .0005(13)  .0330(15)  -.0097(14)
  C29  .0446(16)  .0389(16)  .0456(15)  -.0008(12)  .0249(13)  -.0059(12)
  C30  .0341(14)  .0323(14)  .0244(12)  .0025(10)  .0104(10)  .0017(10)
  C31  .0436(17)  .0428(17)  .0445(15)  -.0053(12)  .0224(13)  -.0078(12)
  C32  .0469(18)  .059(2)  .0554(18)  .0055(14)  .0310(15)  -.0065(14)
  C33  .064(2)  .0417(18)  .0450(16)  .0174(14)  .0284(15)  .0018(13)
  C34  .066(2)  .0306(16)  .0447(16)  .0051(13)  .0288(15)  .0059(12)
  C35  .0443(16)  .0353(16)  .0386(14)  .0053(12)  .0217(12)  .0059(11)
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
  Ti N1 . 1.963(2) yes
  Ti C20 . 2.217(2) yes
  Ti C23 . 2.233(2) yes
  Ti C1 . 2.242(2) yes
  Ti C21 . 2.295(2) yes
  Ti C22 . 2.295(2) yes
  Ti C8 . 2.334(2) yes
  Ti C2 . 2.355(2) yes
  Ti C3 . 2.476(2) yes
  Ti C9 . 2.490(2) yes
  Ti Si . 2.8572(7) ?
  Si N1 . 1.7311(18) ?
  Si C11 . 1.858(3) ?
  Si C1 . 1.865(2) ?
  Si C10 . 1.867(3) ?
  N1 C12 . 1.445(3) ?
  C1 C8 . 1.439(3) ?
  C1 C2 . 1.451(3) ?
  C2 C3 . 1.399(3) ?
  C2 C16 . 1.509(3) ?
  C3 C9 . 1.434(3) ?
  C3 C17 . 1.520(3) ?
  C4 C5 . 1.356(4) ?
  C4 C9 . 1.428(3) ?
  C4 C18 . 1.514(4) ?
  C5 C6 . 1.430(4) ?
  C5 H5A .  .9500 ?
  C6 C7 . 1.353(3) ?
  C6 C19 . 1.508(3) ?
  C7 C8 . 1.422(3) ?
  C7 H7A .  .9500 ?
  C8 C9 . 1.441(3) ?
  C10 H10A .  .95(2) ?
  C10 H10B .  .95(3) ?
  C10 H10C . 1.02(3) ?
  C11 H11A .  .98(3) ?
  C11 H11B .  .96(3) ?
  C11 H11C .  .92(3) ?
  C12 C13 . 1.540(3) ?
  C12 C15 . 1.548(3) ?
  C12 H12A . 1.0000 ?
  C13 C14 . 1.534(4) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 C15 . 1.532(4) ?
  C14 H14A .  .9900 ?
  C14 H14B .  .9900 ?
  C15 H15A .  .9900 ?
  C15 H15B .  .9900 ?
  C16 H16A .  .9800 ?
  C16 H16B .  .9800 ?
  C16 H16C .  .9800 ?
  C17 H17A .  .9800 ?
  C17 H17B .  .9800 ?
  C17 H17C .  .9800 ?
  C18 H18A .  .9800 ?
  C18 H18B .  .9800 ?
  C18 H18C .  .9800 ?
  C19 H19A .  .9800 ?
  C19 H19B .  .9800 ?
  C19 H19C .  .9800 ?
  C20 C21 . 1.416(3) yes
  C20 C24 . 1.473(3) ?
  C20 H20 .  .93(2) yes
  C21 C22 . 1.397(3) yes
  C21 H21 .  .96(2) yes
  C22 C23 . 1.419(3) yes
  C22 H22 .  .98(2) yes
  C23 C30 . 1.475(3) ?
  C23 H23 .  .99(2) yes
  C24 C25 . 1.390(3) ?
  C24 C29 . 1.393(3) ?
  C25 C26 . 1.382(3) ?
  C25 H25A .  .9500 ?
  C26 C27 . 1.381(4) ?
  C26 H26A .  .9500 ?
  C27 C28 . 1.376(4) ?
  C27 H27A .  .9500 ?
  C28 C29 . 1.383(3) ?
  C28 H28A .  .9500 ?
  C29 H29A .  .9500 ?
  C30 C31 . 1.396(3) ?
  C30 C35 . 1.395(3) ?
  C31 C32 . 1.384(3) ?
  C31 H31A .  .9500 ?
  C32 C33 . 1.375(4) ?
  C32 H32A .  .9500 ?
  C33 C34 . 1.370(4) ?
  C33 H33A .  .9500 ?
  C34 C35 . 1.387(3) ?
  C34 H34A .  .9500 ?
  C35 H35A .  .9500 ?