#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063187.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_4063187
loop_
_publ_author_name
'Groysman, Stanislav'
'Goldberg, Israel'
'Kol, Moshe'
'Genizi, Elisheva'
'Goldschmidt, Zeev'
_publ_section_title
;
Tribenzyl Tantalum(V) Complexes of Amine Bis(phenolate) Ligands: 
Investigation of α-Abstraction vs Ligand Backbone β-Abstraction Paths
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1880
_journal_page_last               1890
_journal_paper_doi               10.1021/om0499761
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C47 H67 N2 O2 Ta'
_chemical_formula_weight         872.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0110(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0190(2)
_cell_length_b                   17.1160(3)
_cell_length_c                   17.7430(3)
_cell_measurement_temperature    110(2)
_cell_volume                     4246.99(12)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.365
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4063187
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'
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
Ta1 Ta 0.164087(12) 0.055267(9) 0.219832(9) 0.02705(6) Uani 1 1 d . . .
O2 O 0.1018(2) 0.06958(16) 0.31547(15) 0.0312(6) Uani 1 1 d . . .
O3 O 0.2531(2) 0.02904(16) 0.14579(15) 0.0305(6) Uani 1 1 d . . .
N4 N 0.2214(2) -0.05328(18) 0.27235(18) 0.0263(7) Uani 1 1 d . . .
N5 N 0.0401(3) -0.0459(2) 0.1986(2) 0.0363(8) Uani 1 1 d . . .
C6 C 0.2720(3) 0.0131(2) 0.3102(2) 0.0266(8) Uani 1 1 d . . .
H6 H 0.3410 0.0199 0.3007 0.032 Uiso 1 1 calc R . .
C7 C 0.0646(3) 0.1285(3) 0.1403(3) 0.0401(11) Uani 1 1 d . . .
H7A H 0.0265 0.0918 0.1072 0.048 Uiso 1 1 calc R . .
H7B H 0.0192 0.1557 0.1717 0.048 Uiso 1 1 calc R . .
C8 C 0.2326(3) 0.1734(2) 0.2390(2) 0.0318(9) Uani 1 1 d . . .
H8A H 0.2583 0.1890 0.1907 0.038 Uiso 1 1 calc R . .
H8B H 0.1805 0.2105 0.2482 0.038 Uiso 1 1 calc R . .
C9 C 0.1505(3) 0.0693(2) 0.3855(2) 0.0282(9) Uani 1 1 d . . .
C10 C 0.1160(3) 0.1013(2) 0.4512(2) 0.0304(9) Uani 1 1 d . . .
C11 C 0.1785(3) 0.0977(2) 0.5162(2) 0.0328(9) Uani 1 1 d . . .
H11 H 0.1569 0.1179 0.5619 0.039 Uiso 1 1 calc R . .
C12 C 0.2708(3) 0.0660(2) 0.5182(2) 0.0324(9) Uani 1 1 d . . .
C13 C 0.3019(3) 0.0356(2) 0.4515(2) 0.0307(9) Uani 1 1 d . . .
H13 H 0.3642 0.0138 0.4511 0.037 Uiso 1 1 calc R . .
C14 C 0.2428(3) 0.0368(2) 0.3856(2) 0.0278(9) Uani 1 1 d . . .
C15 C 0.2841(3) -0.1064(2) 0.2301(2) 0.0314(9) Uani 1 1 d . . .
H15A H 0.3131 -0.1453 0.2661 0.038 Uiso 1 1 calc R . .
H15B H 0.2432 -0.1353 0.1918 0.038 Uiso 1 1 calc R . .
C16 C 0.1463(3) -0.0987(2) 0.3065(2) 0.0326(9) Uani 1 1 d . . .
H16A H 0.1184 -0.0679 0.3467 0.039 Uiso 1 1 calc R . .
H16B H 0.1735 -0.1474 0.3291 0.039 Uiso 1 1 calc R . .
C17 C 0.0697(3) -0.1177(3) 0.2436(3) 0.0384(10) Uani 1 1 d . . .
H17A H 0.0948 -0.1574 0.2095 0.046 Uiso 1 1 calc R . .
H17B H 0.0131 -0.1402 0.2661 0.046 Uiso 1 1 calc R . .
C18 C 0.0289(4) -0.0695(3) 0.1176(3) 0.0476(12) Uani 1 1 d . . .
H18A H -0.0135 -0.1150 0.1122 0.071 Uiso 1 1 calc R . .
H18B H 0.0916 -0.0829 0.1001 0.071 Uiso 1 1 calc R . .
H18C H 0.0012 -0.0262 0.0874 0.071 Uiso 1 1 calc R . .
C19 C -0.0539(3) -0.0191(3) 0.2218(3) 0.0455(12) Uani 1 1 d . . .
H19A H -0.0711 0.0303 0.1964 0.068 Uiso 1 1 calc R . .
H19B H -0.0503 -0.0113 0.2766 0.068 Uiso 1 1 calc R . .
H19C H -0.1026 -0.0586 0.2077 0.068 Uiso 1 1 calc R . .
C20 C 0.3628(3) -0.0677(2) 0.1910(2) 0.0280(9) Uani 1 1 d . . .
C21 C 0.4538(3) -0.1004(2) 0.1930(2) 0.0332(9) Uani 1 1 d . . .
H21 H 0.4672 -0.1460 0.2224 0.040 Uiso 1 1 calc R . .
C22 C 0.5255(3) -0.0676(3) 0.1527(2) 0.0336(10) Uani 1 1 d . . .
C23 C 0.5038(3) -0.0013(3) 0.1099(2) 0.0373(10) Uani 1 1 d . . .
H23 H 0.5523 0.0213 0.0820 0.045 Uiso 1 1 calc R . .
C24 C 0.4140(3) 0.0334(3) 0.1064(2) 0.0334(10) Uani 1 1 d . . .
C25 C 0.3436(3) -0.0018(2) 0.1467(2) 0.0312(9) Uani 1 1 d . . .
C26 C 0.3103(3) 0.1875(2) 0.2994(2) 0.0305(9) Uani 1 1 d . . .
C27 C 0.2919(3) 0.2235(2) 0.3674(2) 0.0328(9) Uani 1 1 d . . .
H27 H 0.2288 0.2407 0.3749 0.039 Uiso 1 1 calc R . .
C28 C 0.3639(3) 0.2350(3) 0.4245(2) 0.0410(11) Uani 1 1 d . . .
H28 H 0.3493 0.2597 0.4702 0.049 Uiso 1 1 calc R . .
C29 C 0.4550(3) 0.2111(3) 0.4155(3) 0.0410(11) Uani 1 1 d . . .
H29 H 0.5037 0.2189 0.4548 0.049 Uiso 1 1 calc R . .
C30 C 0.4759(3) 0.1755(3) 0.3486(3) 0.0426(11) Uani 1 1 d . . .
H30 H 0.5394 0.1589 0.3418 0.051 Uiso 1 1 calc R . .
C31 C 0.4046(3) 0.1637(2) 0.2910(2) 0.0342(9) Uani 1 1 d . . .
H31 H 0.4201 0.1392 0.2454 0.041 Uiso 1 1 calc R . .
C32 C 0.1050(3) 0.1882(2) 0.0908(2) 0.0307(9) Uani 1 1 d . . .
C33 C 0.1011(4) 0.2676(3) 0.1081(3) 0.0487(13) Uani 1 1 d . . .
H33 H 0.0663 0.2827 0.1497 0.058 Uiso 1 1 calc R . .
C34 C 0.1434(5) 0.3243(4) 0.0695(4) 0.077(2) Uani 1 1 d . . .
H34 H 0.1381 0.3774 0.0843 0.092 Uiso 1 1 calc R . .
C35 C 0.1929(5) 0.3054(6) 0.0106(5) 0.095(3) Uani 1 1 d . . .
H35 H 0.2254 0.3452 -0.0148 0.114 Uiso 1 1 calc R . .
C36 C 0.1978(4) 0.2283(6) -0.0144(4) 0.098(3) Uani 1 1 d . . .
H36 H 0.2306 0.2153 -0.0577 0.117 Uiso 1 1 calc R . .
C37 C 0.1518(4) 0.1695(4) 0.0276(3) 0.0610(16) Uani 1 1 d . . .
H37 H 0.1536 0.1167 0.0115 0.073 Uiso 1 1 calc R . .
C38 C 0.6244(3) -0.1035(3) 0.1545(2) 0.0413(11) Uani 1 1 d . . .
H38A H 0.6302 -0.1349 0.1089 0.062 Uiso 1 1 calc R . .
H38B H 0.6344 -0.1369 0.1992 0.062 Uiso 1 1 calc R . .
H38C H 0.6725 -0.0619 0.1566 0.062 Uiso 1 1 calc R . .
C39 C 0.3926(4) 0.1061(3) 0.0608(3) 0.0458(12) Uani 1 1 d . . .
H39A H 0.4467 0.1180 0.0306 0.069 Uiso 1 1 calc R . .
H39B H 0.3822 0.1499 0.0949 0.069 Uiso 1 1 calc R . .
H39C H 0.3350 0.0979 0.0272 0.069 Uiso 1 1 calc R . .
C40 C 0.3338(3) 0.0645(3) 0.5931(2) 0.0352(10) Uani 1 1 d . . .
C41 C 0.3489(4) 0.1476(3) 0.6225(3) 0.0478(12) Uani 1 1 d . . .
H41A H 0.2868 0.1717 0.6298 0.072 Uiso 1 1 calc R . .
H41B H 0.3823 0.1783 0.5858 0.072 Uiso 1 1 calc R . .
H41C H 0.3874 0.1464 0.6708 0.072 Uiso 1 1 calc R . .
C42 C 0.2854(4) 0.0149(3) 0.6511(3) 0.0534(14) Uani 1 1 d . . .
H42A H 0.3259 0.0135 0.6984 0.080 Uiso 1 1 calc R . .
H42B H 0.2761 -0.0383 0.6317 0.080 Uiso 1 1 calc R . .
H42C H 0.2233 0.0379 0.6605 0.080 Uiso 1 1 calc R . .
C43 C 0.4327(4) 0.0300(3) 0.5837(3) 0.0539(14) Uani 1 1 d . . .
H43A H 0.4708 0.0319 0.6321 0.081 Uiso 1 1 calc R . .
H43B H 0.4648 0.0603 0.5460 0.081 Uiso 1 1 calc R . .
H43C H 0.4261 -0.0244 0.5669 0.081 Uiso 1 1 calc R . .
C44 C 0.0173(3) 0.1411(2) 0.4517(2) 0.0349(10) Uani 1 1 d . . .
C45 C -0.0611(3) 0.0840(3) 0.4236(3) 0.0456(12) Uani 1 1 d . . .
H45A H -0.0600 0.0383 0.4570 0.068 Uiso 1 1 calc R . .
H45B H -0.0500 0.0673 0.3721 0.068 Uiso 1 1 calc R . .
H45C H -0.1235 0.1098 0.4238 0.068 Uiso 1 1 calc R . .
C46 C -0.0048(3) 0.1686(3) 0.5299(3) 0.0481(12) Uani 1 1 d . . .
H46A H 0.0444 0.2056 0.5490 0.072 Uiso 1 1 calc R . .
H46B H -0.0057 0.1236 0.5640 0.072 Uiso 1 1 calc R . .
H46C H -0.0675 0.1943 0.5271 0.072 Uiso 1 1 calc R . .
C47 C 0.0155(4) 0.2126(3) 0.3995(3) 0.0518(13) Uani 1 1 d . . .
H47A H -0.0486 0.2359 0.3965 0.078 Uiso 1 1 calc R . .
H47B H 0.0316 0.1965 0.3489 0.078 Uiso 1 1 calc R . .
H47C H 0.0622 0.2512 0.4197 0.078 Uiso 1 1 calc R . .
C48 C 0.7671(6) 0.0865(4) 0.0298(4) 0.089(2) Uani 1 1 d . . .
H48A H 0.8354 0.0971 0.0403 0.133 Uiso 1 1 calc R . .
H48B H 0.7508 0.0897 -0.0248 0.133 Uiso 1 1 calc R . .
H48C H 0.7524 0.0340 0.0478 0.133 Uiso 1 1 calc R . .
C49 C 0.7095(5) 0.1460(4) 0.0699(4) 0.079(2) Uani 1 1 d . . .
H49A H 0.7193 0.1979 0.0472 0.095 Uiso 1 1 calc R . .
H49B H 0.6409 0.1328 0.0613 0.095 Uiso 1 1 calc R . .
C50 C 0.7337(5) 0.1513(4) 0.1523(3) 0.0674(17) Uani 1 1 d . . .
H50A H 0.8003 0.1703 0.1604 0.081 Uiso 1 1 calc R . .
H50B H 0.7319 0.0979 0.1737 0.081 Uiso 1 1 calc R . .
C51 C 0.6706(5) 0.2031(4) 0.1965(4) 0.079(2) Uani 1 1 d . . .
H51A H 0.6606 0.2532 0.1692 0.095 Uiso 1 1 calc R . .
H51B H 0.6075 0.1777 0.1989 0.095 Uiso 1 1 calc R . .
C52 C 0.7105(6) 0.2200(5) 0.2751(4) 0.101(3) Uani 1 1 d . . .
H52A H 0.7092 0.1722 0.3055 0.151 Uiso 1 1 calc R . .
H52B H 0.6718 0.2604 0.2975 0.151 Uiso 1 1 calc R . .
H52C H 0.7766 0.2383 0.2739 0.151 Uiso 1 1 calc R . .
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
Ta1 O3 1.927(3) . ?
Ta1 O2 1.977(3) . ?
Ta1 N4 2.205(3) . ?
Ta1 C6 2.246(4) . ?
Ta1 C8 2.255(4) . ?
Ta1 C7 2.288(4) . ?
Ta1 N5 2.463(4) . ?
O2 C9 1.375(5) . ?
O3 C25 1.373(5) . ?
N4 C16 1.473(5) . ?
N4 C6 1.476(5) . ?
N4 C15 1.501(5) . ?
N5 C19 1.481(6) . ?
N5 C18 1.489(6) . ?
N5 C17 1.509(5) . ?
C6 C14 1.482(5) . ?
C6 H6 1.0000 . ?
C7 C32 1.485(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C26 1.493(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.404(6) . ?
C9 C14 1.408(6) . ?
C10 C11 1.400(6) . ?
C10 C44 1.543(6) . ?
C11 C12 1.402(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(6) . ?
C12 C40 1.545(6) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C15 C20 1.498(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.389(6) . ?
C20 C21 1.391(6) . ?
C21 C22 1.393(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C22 C38 1.514(6) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(6) . ?
C24 C39 1.503(6) . ?
C26 C27 1.394(6) . ?
C26 C31 1.402(6) . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.375(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.349(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.334(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.432(10) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.524(6) . ?
C40 C43 1.527(7) . ?
C40 C42 1.529(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.517(6) . ?
C44 C45 1.528(6) . ?
C44 C47 1.535(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.509(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.480(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.510(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.493(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
