#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101036.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_4101036
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056408j
_journal_year                    2006
_chemical_formula_sum            'C41 H63 N4 Nb O'
_chemical_formula_weight         720.86
_chemical_name_common            (tBu(O)CN)Nb(N[t-Bu]Ar)3
_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                 92.020(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.078(3)
_cell_length_b                   13.465(2)
_cell_length_c                   19.827(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4022.9(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.190
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4101036
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
Nb1 Nb 0.75619(3) 0.19678(3) 0.03289(2) 0.01460(12) Uani 1 1 d . . .
N1 N 0.7382(3) 0.0892(3) -0.0368(2) 0.0186(9) Uani 1 1 d . . .
O1 O 0.7499(3) -0.0159(3) 0.1635(2) 0.0330(10) Uani 1 1 d . . .
N2 N 0.6525(3) 0.2889(3) 0.0268(2) 0.0201(9) Uani 1 1 d . . .
N3 N 0.8738(3) 0.2640(4) 0.0180(2) 0.0210(9) Uani 1 1 d . . .
N4 N 0.7607(3) 0.1371(3) 0.1152(2) 0.0193(9) Uani 1 1 d . . .
C11 C 0.6869(4) 0.1203(4) -0.0970(3) 0.0204(10) Uani 1 1 d . . .
C12 C 0.7313(4) 0.1614(4) -0.1509(3) 0.0212(11) Uani 1 1 d . . .
H12A H 0.7940 0.1687 -0.1482 0.025 Uiso 1 1 calc R . .
C13 C 0.6829(4) 0.1920(5) -0.2096(3) 0.0262(12) Uani 1 1 d . . .
C14 C 0.5905(4) 0.1798(4) -0.2123(3) 0.0268(12) Uani 1 1 d . . .
H14A H 0.5579 0.1999 -0.2519 0.032 Uiso 1 1 calc R . .
C15 C 0.5447(4) 0.1396(5) -0.1591(3) 0.0282(13) Uani 1 1 d . . .
C16 C 0.5941(4) 0.1091(4) -0.1012(3) 0.0237(11) Uani 1 1 d . . .
H16A H 0.5644 0.0806 -0.0645 0.028 Uiso 1 1 calc R . .
C17 C 0.7556(4) -0.0211(4) -0.0317(3) 0.0242(11) Uani 1 1 d . . .
C18 C 0.7698(6) -0.0648(5) -0.1023(3) 0.051(2) Uani 1 1 d . . .
H18A H 0.8197 -0.0310 -0.1228 0.076 Uiso 1 1 calc R . .
H18B H 0.7160 -0.0553 -0.1307 0.076 Uiso 1 1 calc R . .
H18C H 0.7828 -0.1359 -0.0983 0.076 Uiso 1 1 calc R . .
C19 C 0.6771(5) -0.0731(5) 0.0008(4) 0.0413(17) Uani 1 1 d . . .
H19A H 0.6231 -0.0630 -0.0274 0.062 Uiso 1 1 calc R . .
H19B H 0.6686 -0.0452 0.0458 0.062 Uiso 1 1 calc R . .
H19C H 0.6894 -0.1444 0.0048 0.062 Uiso 1 1 calc R . .
C21 C 0.6682(4) 0.3802(4) -0.0115(3) 0.0219(11) Uani 1 1 d . . .
C22 C 0.6445(4) 0.3841(5) -0.0810(3) 0.0266(12) Uani 1 1 d . . .
H22A H 0.6187 0.3276 -0.1027 0.032 Uiso 1 1 calc R . .
C23 C 0.6590(4) 0.4705(5) -0.1183(3) 0.0305(13) Uani 1 1 d . . .
C24 C 0.6971(5) 0.5529(5) -0.0853(3) 0.0327(14) Uani 1 1 d . . .
H24A H 0.7061 0.6120 -0.1103 0.039 Uiso 1 1 calc R . .
C25 C 0.7226(4) 0.5513(4) -0.0165(3) 0.0285(12) Uani 1 1 d . . .
C26 C 0.7071(4) 0.4630(4) 0.0204(3) 0.0242(11) Uani 1 1 d . . .
H26A H 0.7233 0.4601 0.0671 0.029 Uiso 1 1 calc R . .
C27 C 0.5630(4) 0.2876(4) 0.0600(3) 0.0236(11) Uani 1 1 d . . .
C28 C 0.5588(4) 0.3656(5) 0.1157(3) 0.0353(15) Uani 1 1 d . . .
H28A H 0.6067 0.3536 0.1495 0.053 Uiso 1 1 calc R . .
H28B H 0.5014 0.3611 0.1373 0.053 Uiso 1 1 calc R . .
H28C H 0.5656 0.4319 0.0963 0.053 Uiso 1 1 calc R . .
C29 C 0.4881(4) 0.3059(6) 0.0066(3) 0.0370(15) Uani 1 1 d . . .
H29A H 0.4307 0.3041 0.0283 0.055 Uiso 1 1 calc R . .
H29B H 0.4897 0.2541 -0.0281 0.055 Uiso 1 1 calc R . .
H29C H 0.4963 0.3710 -0.0143 0.055 Uiso 1 1 calc R . .
C31 C 0.9025(4) 0.2678(4) -0.0513(3) 0.0227(11) Uani 1 1 d . . .
C32 C 0.9528(4) 0.1900(5) -0.0782(3) 0.0247(11) Uani 1 1 d . . .
H32A H 0.9673 0.1339 -0.0509 0.030 Uiso 1 1 calc R . .
C33 C 0.9817(4) 0.1940(5) -0.1447(3) 0.0278(12) Uani 1 1 d . . .
C34 C 0.9612(4) 0.2783(5) -0.1833(3) 0.0266(12) Uani 1 1 d . . .
H34A H 0.9811 0.2823 -0.2281 0.032 Uiso 1 1 calc R . .
C35 C 0.9116(4) 0.3575(5) -0.1574(3) 0.0282(12) Uani 1 1 d . . .
C36 C 0.8812(4) 0.3519(4) -0.0912(3) 0.0250(11) Uani 1 1 d . . .
H36A H 0.8467 0.4042 -0.0735 0.030 Uiso 1 1 calc R . .
C37 C 0.9441(4) 0.2919(6) 0.0704(3) 0.0350(15) Uani 1 1 d . . .
C38 C 0.9917(7) 0.1995(9) 0.0966(5) 0.089(4) Uani 1 1 d . . .
H38A H 1.0211 0.1666 0.0593 0.134 Uiso 1 1 calc R . .
H38B H 0.9486 0.1539 0.1158 0.134 Uiso 1 1 calc R . .
H38C H 1.0362 0.2182 0.1315 0.134 Uiso 1 1 calc R . .
C39 C 0.8989(4) 0.3429(5) 0.1290(3) 0.0356(15) Uani 1 1 d . . .
H39A H 0.8712 0.4048 0.1131 0.053 Uiso 1 1 calc R . .
H39B H 0.9431 0.3576 0.1650 0.053 Uiso 1 1 calc R . .
H39C H 0.8533 0.2988 0.1465 0.053 Uiso 1 1 calc R . .
C41 C 0.7550(4) 0.0742(4) 0.1706(3) 0.0223(11) Uani 1 1 d . . .
C42 C 0.7589(4) 0.1186(5) 0.2429(3) 0.0290(13) Uani 1 1 d . . .
C43 C 0.8572(6) 0.1161(7) 0.2677(4) 0.056(2) Uani 1 1 d . . .
H43A H 0.8626 0.1434 0.3135 0.084 Uiso 1 1 calc R . .
H43B H 0.8929 0.1560 0.2375 0.084 Uiso 1 1 calc R . .
H43C H 0.8786 0.0473 0.2680 0.084 Uiso 1 1 calc R . .
C44 C 0.7239(5) 0.2249(5) 0.2469(3) 0.0342(14) Uani 1 1 d . . .
H44A H 0.6614 0.2264 0.2314 0.051 Uiso 1 1 calc R . .
H44B H 0.7587 0.2682 0.2182 0.051 Uiso 1 1 calc R . .
H44C H 0.7290 0.2482 0.2937 0.051 Uiso 1 1 calc R . .
C45 C 0.7065(7) 0.0512(7) 0.2880(4) 0.064(3) Uani 1 1 d . . .
H45A H 0.6439 0.0515 0.2728 0.097 Uiso 1 1 calc R . .
H45B H 0.7118 0.0750 0.3346 0.097 Uiso 1 1 calc R . .
H45C H 0.7299 -0.0166 0.2856 0.097 Uiso 1 1 calc R . .
C110 C 0.8389(4) -0.0389(5) 0.0125(3) 0.0289(13) Uani 1 1 d . . .
H11A H 0.8897 -0.0066 -0.0079 0.043 Uiso 1 1 calc R . .
H11B H 0.8500 -0.1105 0.0162 0.043 Uiso 1 1 calc R . .
H11C H 0.8305 -0.0112 0.0575 0.043 Uiso 1 1 calc R . .
C131 C 0.7309(4) 0.2363(5) -0.2681(3) 0.0314(13) Uani 1 1 d . . .
H13A H 0.6879 0.2531 -0.3045 0.047 Uiso 1 1 calc R . .
H13B H 0.7736 0.1880 -0.2846 0.047 Uiso 1 1 calc R . .
H13C H 0.7624 0.2965 -0.2531 0.047 Uiso 1 1 calc R . .
C151 C 0.4456(4) 0.1237(6) -0.1642(3) 0.0356(15) Uani 1 1 d . . .
H15A H 0.4222 0.1489 -0.2076 0.053 Uiso 1 1 calc R . .
H15B H 0.4176 0.1592 -0.1274 0.053 Uiso 1 1 calc R . .
H15C H 0.4326 0.0525 -0.1608 0.053 Uiso 1 1 calc R . .
C210 C 0.5496(4) 0.1827(5) 0.0903(3) 0.0307(13) Uani 1 1 d . . .
H21A H 0.5965 0.1696 0.1247 0.046 Uiso 1 1 calc R . .
H21B H 0.5523 0.1328 0.0544 0.046 Uiso 1 1 calc R . .
H21C H 0.4916 0.1794 0.1110 0.046 Uiso 1 1 calc R . .
C231 C 0.6313(5) 0.4734(6) -0.1925(3) 0.0413(17) Uani 1 1 d . . .
H23A H 0.6463 0.5383 -0.2113 0.062 Uiso 1 1 calc R . .
H23B H 0.5671 0.4626 -0.1975 0.062 Uiso 1 1 calc R . .
H23C H 0.6625 0.4211 -0.2165 0.062 Uiso 1 1 calc R . .
C251 C 0.7617(5) 0.6415(4) 0.0177(3) 0.0360(15) Uani 1 1 d . . .
H25A H 0.7684 0.6945 -0.0156 0.054 Uiso 1 1 calc R . .
H25B H 0.8199 0.6248 0.0381 0.054 Uiso 1 1 calc R . .
H25C H 0.7223 0.6640 0.0528 0.054 Uiso 1 1 calc R . .
C311 C 1.0094(10) 0.3657(15) 0.0415(5) 0.163(10) Uani 1 1 d . . .
H31A H 0.9773 0.4249 0.0254 0.244 Uiso 1 1 calc R . .
H31B H 1.0396 0.3349 0.0038 0.244 Uiso 1 1 calc R . .
H31C H 1.0534 0.3849 0.0767 0.244 Uiso 1 1 calc R . .
C331 C 1.0343(4) 0.1119(5) -0.1730(3) 0.0312(13) Uani 1 1 d . . .
H33A H 1.0420 0.0593 -0.1391 0.047 Uiso 1 1 calc R . .
H33B H 1.0925 0.1369 -0.1853 0.047 Uiso 1 1 calc R . .
H33C H 1.0030 0.0851 -0.2131 0.047 Uiso 1 1 calc R . .
C351 C 0.8922(5) 0.4498(5) -0.2000(3) 0.0360(15) Uani 1 1 d . . .
H35A H 0.9181 0.4418 -0.2443 0.054 Uiso 1 1 calc R . .
H35B H 0.9182 0.5081 -0.1773 0.054 Uiso 1 1 calc R . .
H35C H 0.8279 0.4587 -0.2057 0.054 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
Nb1 N4 1.819(4) . ?
Nb1 N2 1.997(4) . ?
Nb1 N1 2.013(4) . ?
Nb1 N3 2.021(5) . ?
N1 C11 1.461(6) . ?
N1 C17 1.512(7) . ?
O1 C41 1.224(7) . ?
N2 C21 1.467(7) . ?
N2 C27 1.522(7) . ?
N3 C31 1.455(7) . ?
N3 C37 1.506(7) . ?
N4 C41 1.392(7) . ?
C11 C12 1.396(8) . ?
C11 C16 1.406(8) . ?
C12 C13 1.412(7) . ?
C13 C14 1.402(8) . ?
C13 C131 1.512(8) . ?
C14 C15 1.390(9) . ?
C15 C16 1.408(7) . ?
C15 C151 1.510(8) . ?
C17 C110 1.524(8) . ?
C17 C19 1.537(9) . ?
C17 C18 1.540(8) . ?
C21 C26 1.400(8) . ?
C21 C22 1.413(8) . ?
C22 C23 1.400(9) . ?
C23 C24 1.401(9) . ?
C23 C231 1.515(8) . ?
C24 C25 1.403(9) . ?
C25 C26 1.420(8) . ?
C25 C251 1.501(9) . ?
C27 C28 1.528(8) . ?
C27 C29 1.539(8) . ?
C27 C210 1.551(8) . ?
C31 C32 1.409(8) . ?
C31 C36 1.411(8) . ?
C32 C33 1.405(8) . ?
C33 C34 1.396(9) . ?
C33 C331 1.483(9) . ?
C34 C35 1.409(9) . ?
C35 C36 1.408(8) . ?
C35 C351 1.524(9) . ?
C37 C38 1.520(12) . ?
C37 C311 1.525(12) . ?
C37 C39 1.531(9) . ?
C41 C42 1.551(8) . ?
C42 C45 1.515(10) . ?
C42 C44 1.529(9) . ?
C42 C43 1.546(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659964
