#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/24/4062407.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_4062407
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C45.5 H57 N2 O2 Ta'
_chemical_formula_weight         844.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9610(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.3570(4)
_cell_length_b                   12.1320(2)
_cell_length_c                   21.2870(3)
_cell_measurement_temperature    110(2)
_cell_volume                     7949.1(2)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.412
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C45.50 H57 N2 O2 Ta'
_cod_database_code               4062407
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'
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 0.115845(4) 0.166914(10) 0.076816(6) 0.01826(5) Uani 1 1 d . . .
O2 O 0.10175(7) 0.14489(18) 0.15505(11) 0.0205(5) Uani 1 1 d . . .
O3 O 0.13711(8) 0.12130(19) 0.00749(11) 0.0219(5) Uani 1 1 d . . .
N4 N 0.11115(8) -0.0393(2) 0.08351(12) 0.0188(5) Uani 1 1 d . . .
C5 C 0.04594(11) 0.1670(3) 0.01348(15) 0.0209(6) Uani 1 1 d . . .
H5A H 0.0454 0.1965 -0.0301 0.025 Uiso 1 1 calc R . .
H5B H 0.0369 0.0888 0.0064 0.025 Uiso 1 1 calc R . .
C6 C 0.10233(12) 0.3498(3) 0.05566(18) 0.0243(7) Uani 1 1 d . . .
H6A H 0.0706 0.3621 0.0430 0.029 Uiso 1 1 calc R . .
H6B H 0.1159 0.3918 0.0967 0.029 Uiso 1 1 calc R . .
C7 C 0.17780(12) 0.2534(3) 0.13265(18) 0.0298(8) Uani 1 1 d . . .
H7A H 0.1897 0.2957 0.1023 0.036 Uiso 1 1 calc R . .
H7B H 0.1730 0.3042 0.1662 0.036 Uiso 1 1 calc R . .
C8 C 0.01095(10) 0.2258(3) 0.03257(16) 0.0214(6) Uani 1 1 d . . .
C9 C -0.00055(11) 0.1941(3) 0.08821(17) 0.0246(7) Uani 1 1 d . . .
H9 H 0.0135 0.1328 0.1137 0.030 Uiso 1 1 calc R . .
C10 C -0.03215(12) 0.2511(3) 0.10671(18) 0.0300(8) Uani 1 1 d . . .
H10 H -0.0392 0.2285 0.1449 0.036 Uiso 1 1 calc R . .
C11 C -0.05349(13) 0.3404(3) 0.0704(2) 0.0335(8) Uani 1 1 d . . .
H11 H -0.0750 0.3792 0.0835 0.040 Uiso 1 1 calc R . .
C12 C -0.04292(12) 0.3721(3) 0.0146(2) 0.0327(8) Uani 1 1 d . . .
H12 H -0.0576 0.4324 -0.0112 0.039 Uiso 1 1 calc R . .
C13 C -0.01099(12) 0.3163(3) -0.00368(19) 0.0291(8) Uani 1 1 d . . .
H13 H -0.0038 0.3400 -0.0416 0.035 Uiso 1 1 calc R . .
C14 C 0.11879(12) 0.3943(3) 0.00228(18) 0.0286(8) Uani 1 1 d . . .
C15 C 0.15694(14) 0.4545(4) 0.0143(2) 0.0406(10) Uani 1 1 d . . .
H15 H 0.1736 0.4697 0.0587 0.049 Uiso 1 1 calc R . .
C16 C 0.17168(15) 0.4933(4) -0.0369(2) 0.0511(12) Uani 1 1 d . . .
H16 H 0.1982 0.5330 -0.0269 0.061 Uiso 1 1 calc R . .
C17 C 0.14795(15) 0.4743(4) -0.1013(2) 0.0480(11) Uani 1 1 d . . .
H17 H 0.1580 0.5006 -0.1361 0.058 Uiso 1 1 calc R . .
C18 C 0.10941(14) 0.4169(3) -0.1156(2) 0.0397(9) Uani 1 1 d . . .
H18 H 0.0926 0.4044 -0.1602 0.048 Uiso 1 1 calc R . .
C19 C 0.09515(13) 0.3772(3) -0.06459(19) 0.0307(8) Uani 1 1 d . . .
H19 H 0.0686 0.3373 -0.0752 0.037 Uiso 1 1 calc R . .
C20 C 0.20720(12) 0.1623(3) 0.16421(18) 0.0283(8) Uani 1 1 d . . .
C21 C 0.20934(12) 0.1225(3) 0.22715(17) 0.0318(8) Uani 1 1 d . . .
H21 H 0.1928 0.1581 0.2512 0.038 Uiso 1 1 calc R . .
C22 C 0.23487(13) 0.0329(4) 0.25498(19) 0.0406(10) Uani 1 1 d . . .
H22 H 0.2361 0.0086 0.2979 0.049 Uiso 1 1 calc R . .
C23 C 0.25872(13) -0.0216(4) 0.2204(2) 0.0429(10) Uani 1 1 d . . .
H23 H 0.2757 -0.0843 0.2390 0.051 Uiso 1 1 calc R . .
C24 C 0.25755(13) 0.0160(4) 0.1590(2) 0.0397(9) Uani 1 1 d . . .
H24 H 0.2741 -0.0207 0.1354 0.048 Uiso 1 1 calc R . .
C25 C 0.23242(12) 0.1075(3) 0.13079(19) 0.0331(8) Uani 1 1 d . . .
H25 H 0.2324 0.1329 0.0886 0.040 Uiso 1 1 calc R . .
C26 C 0.09146(11) 0.0736(3) 0.19779(16) 0.0216(7) Uani 1 1 d . . .
C27 C 0.09354(11) 0.1136(3) 0.26056(16) 0.0234(7) Uani 1 1 d . . .
C28 C 0.08221(12) 0.0411(3) 0.30302(17) 0.0274(7) Uani 1 1 d . . .
H28 H 0.0834 0.0660 0.3458 0.033 Uiso 1 1 calc R . .
C29 C 0.06923(12) -0.0666(3) 0.28509(17) 0.0284(8) Uani 1 1 d . . .
C30 C 0.06782(11) -0.1024(3) 0.22228(16) 0.0248(7) Uani 1 1 d . . .
H30 H 0.0592 -0.1760 0.2097 0.030 Uiso 1 1 calc R . .
C31 C 0.07868(10) -0.0337(3) 0.17745(15) 0.0201(6) Uani 1 1 d . . .
C32 C 0.07443(10) -0.0743(3) 0.10856(15) 0.0208(6) Uani 1 1 d . . .
H32A H 0.0729 -0.1558 0.1082 0.025 Uiso 1 1 calc R . .
H32B H 0.0468 -0.0465 0.0779 0.025 Uiso 1 1 calc R . .
C33 C 0.10237(11) -0.0877(3) 0.01564(15) 0.0200(6) Uani 1 1 d . . .
H33A H 0.0757 -0.0538 -0.0142 0.024 Uiso 1 1 calc R . .
H33B H 0.0970 -0.1677 0.0177 0.024 Uiso 1 1 calc R . .
C34 C 0.13931(11) -0.0705(3) -0.01310(15) 0.0220(7) Uani 1 1 d . . .
C35 C 0.15843(12) -0.1583(3) -0.03623(16) 0.0245(7) Uani 1 1 d . . .
H35 H 0.1492 -0.2314 -0.0316 0.029 Uiso 1 1 calc R . .
C36 C 0.19066(12) -0.1413(3) -0.06585(17) 0.0299(8) Uani 1 1 d . . .
C37 C 0.20322(12) -0.0325(3) -0.07256(16) 0.0285(8) Uani 1 1 d . . .
H37 H 0.2249 -0.0197 -0.0932 0.034 Uiso 1 1 calc R . .
C38 C 0.18517(12) 0.0575(3) -0.05020(16) 0.0256(7) Uani 1 1 d . . .
C39 C 0.15402(11) 0.0357(3) -0.01839(15) 0.0208(6) Uani 1 1 d . . .
C40 C 0.15367(11) -0.0813(3) 0.12841(16) 0.0234(7) Uani 1 1 d . . .
H40A H 0.1575 -0.0513 0.1731 0.028 Uiso 1 1 calc R . .
H40B H 0.1771 -0.0499 0.1131 0.028 Uiso 1 1 calc R . .
C41 C 0.16062(12) -0.2057(3) 0.13500(18) 0.0304(8) Uani 1 1 d . . .
H41A H 0.1486 -0.2392 0.0907 0.037 Uiso 1 1 calc R . .
H41B H 0.1923 -0.2203 0.1501 0.037 Uiso 1 1 calc R . .
N42 N 0.14124(10) -0.2611(3) 0.18020(16) 0.0360(8) Uani 1 1 d . . .
C43 C 0.16456(15) -0.2344(4) 0.24905(19) 0.0432(10) Uani 1 1 d . . .
H43A H 0.1515 -0.2746 0.2782 0.065 Uiso 1 1 calc R . .
H43B H 0.1626 -0.1549 0.2561 0.065 Uiso 1 1 calc R . .
H43C H 0.1951 -0.2556 0.2590 0.065 Uiso 1 1 calc R . .
C44 C 0.14267(17) -0.3802(4) 0.1706(3) 0.0545(13) Uani 1 1 d . . .
H44A H 0.1724 -0.4024 0.1743 0.082 Uiso 1 1 calc R . .
H44B H 0.1233 -0.3997 0.1267 0.082 Uiso 1 1 calc R . .
H44C H 0.1332 -0.4183 0.2044 0.082 Uiso 1 1 calc R . .
C45 C 0.10508(13) 0.2320(3) 0.27816(17) 0.0295(8) Uani 1 1 d . . .
H45A H 0.0813 0.2796 0.2528 0.044 Uiso 1 1 calc R . .
H45B H 0.1317 0.2508 0.2677 0.044 Uiso 1 1 calc R . .
H45C H 0.1098 0.2429 0.3255 0.044 Uiso 1 1 calc R . .
C46 C 0.05683(15) -0.1414(3) 0.33323(19) 0.0380(9) Uani 1 1 d . . .
H46A H 0.0454 -0.2109 0.3113 0.057 Uiso 1 1 calc R . .
H46B H 0.0346 -0.1054 0.3485 0.057 Uiso 1 1 calc R . .
H46C H 0.0825 -0.1563 0.3711 0.057 Uiso 1 1 calc R . .
C47 C 0.21238(14) -0.2351(3) -0.09008(18) 0.0355(9) Uani 1 1 d . . .
H47A H 0.2379 -0.2595 -0.0544 0.053 Uiso 1 1 calc R . .
H47B H 0.2214 -0.2101 -0.1276 0.053 Uiso 1 1 calc R . .
H47C H 0.1919 -0.2965 -0.1039 0.053 Uiso 1 1 calc R . .
C48 C 0.19785(14) 0.1742(3) -0.0597(2) 0.0329(8) Uani 1 1 d . . .
H48A H 0.2219 0.1737 -0.0787 0.049 Uiso 1 1 calc R . .
H48B H 0.2070 0.2121 -0.0170 0.049 Uiso 1 1 calc R . .
H48C H 0.1729 0.2128 -0.0897 0.049 Uiso 1 1 calc R . .
C49 C 0.0000 0.4860(8) 0.2500 0.070(2) Uani 1 2 d S . .
H49A H -0.0234 0.4382 0.2225 0.084 Uiso 0.50 1 calc PR . .
H49B H 0.0234 0.4382 0.2775 0.084 Uiso 0.50 1 calc PR . .
C50 C 0.0183(2) 0.5607(6) 0.2045(3) 0.0776(18) Uani 1 1 d . . .
H50A H -0.0061 0.5999 0.1726 0.093 Uiso 1 1 calc R . .
H50B H 0.0379 0.6167 0.2320 0.093 Uiso 1 1 calc R . .
C51 C 0.0420(2) 0.4975(6) 0.1683(3) 0.0762(17) Uani 1 1 d . . .
H51A H 0.0687 0.4681 0.1993 0.114 Uiso 1 1 calc R . .
H51B H 0.0492 0.5455 0.1362 0.114 Uiso 1 1 calc R . .
H51C H 0.0238 0.4364 0.1450 0.114 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 O2 1.876(2) . ?
Ta1 O3 1.893(2) . ?
Ta1 C5 2.248(3) . ?
Ta1 C7 2.250(3) . ?
Ta1 C6 2.279(3) . ?
Ta1 N4 2.513(3) . ?
O2 C26 1.369(4) . ?
O3 C39 1.366(4) . ?
N4 C40 1.502(4) . ?
N4 C33 1.503(4) . ?
N4 C32 1.506(4) . ?
C5 C8 1.496(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C14 1.496(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C20 1.478(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.400(5) . ?
C8 C13 1.403(5) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 C19 1.408(5) . ?
C15 C16 1.399(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.404(5) . ?
C20 C21 1.406(5) . ?
C21 C22 1.383(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.394(5) . ?
C26 C27 1.403(4) . ?
C27 C28 1.389(5) . ?
C27 C45 1.503(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(5) . ?
C29 C46 1.513(5) . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.512(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.390(5) . ?
C34 C35 1.395(5) . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(5) . ?
C36 C47 1.509(5) . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(5) . ?
C38 C48 1.506(5) . ?
C40 C41 1.526(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.464(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N42 C44 1.462(6) . ?
N42 C43 1.463(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.568(9) 2 ?
C49 C50 1.568(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.461(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
