#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300354.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_4300354
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C14 H28 N7 Nd O13'
_chemical_formula_weight         646.67
_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                 100.5420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.71570(10)
_cell_length_b                   16.3446(2)
_cell_length_c                   14.4342(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2485.39(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.728
_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               4300354
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
Nd Nd 0.629905(9) 0.217192(7) 0.633627(7) 0.01658(4) Uani 1 1 d . . .
O1 O 0.65845(14) 0.18488(10) 0.80041(10) 0.0268(3) Uani 1 1 d . . .
O2 O 0.82337(14) 0.13954(10) 0.69096(10) 0.0262(3) Uani 1 1 d . . .
O3 O 0.46823(13) 0.21786(9) 0.48735(10) 0.0219(3) Uani 1 1 d . . .
O4 O 0.69222(13) 0.13398(10) 0.50924(9) 0.0247(3) Uani 1 1 d . . .
N1 N 0.66601(18) 0.09631(13) 0.91941(13) 0.0320(5) Uani 1 1 d . . .
N2 N 1.02454(16) 0.14898(12) 0.76684(12) 0.0249(4) Uani 1 1 d . . .
N3 N 0.31306(16) 0.12958(11) 0.42528(12) 0.0212(4) Uani 1 1 d . . .
N4 N 0.74356(17) 0.13483(12) 0.36586(12) 0.0270(4) Uani 1 1 d . . .
C1 C 0.5294(3) 0.1050(2) 0.9171(2) 0.0532(8) Uani 1 1 d . . .
H1A H 0.4937 0.1436 0.8673 0.080 Uiso 1 1 calc R . .
H1B H 0.5151 0.1257 0.9781 0.080 Uiso 1 1 calc R . .
H1C H 0.4881 0.0517 0.9046 0.080 Uiso 1 1 calc R . .
C2 C 0.7205(2) 0.13593(13) 0.85671(14) 0.0218(4) Uani 1 1 d . . .
C3 C 0.86059(19) 0.12283(14) 0.86005(14) 0.0235(4) Uani 1 1 d . . .
H3A H 0.8823 0.0658 0.8797 0.028 Uiso 1 1 calc R . .
H3B H 0.9087 0.1595 0.9083 0.028 Uiso 1 1 calc R . .
C4 C 0.90161(19) 0.13864(13) 0.76679(14) 0.0206(4) Uani 1 1 d . . .
C5 C 1.0655(2) 0.15783(19) 0.67546(16) 0.0404(6) Uani 1 1 d . . .
H5A H 1.0599 0.1047 0.6434 0.061 Uiso 1 1 calc R . .
H5B H 1.1535 0.1773 0.6857 0.061 Uiso 1 1 calc R . .
H5C H 1.0105 0.1973 0.6364 0.061 Uiso 1 1 calc R . .
C6 C 1.1263(2) 0.14074(16) 0.84966(15) 0.0312(5) Uani 1 1 d . . .
H6A H 1.0892 0.1280 0.9052 0.047 Uiso 1 1 calc R . .
H6B H 1.1737 0.1922 0.8601 0.047 Uiso 1 1 calc R . .
H6C H 1.1838 0.0965 0.8389 0.047 Uiso 1 1 calc R . .
C7 C 0.7342(3) 0.04288(19) 0.99375(18) 0.0478(7) Uani 1 1 d . . .
H7A H 0.7263 -0.0141 0.9725 0.072 Uiso 1 1 calc R . .
H7B H 0.6978 0.0489 1.0509 0.072 Uiso 1 1 calc R . .
H7C H 0.8241 0.0583 1.0074 0.072 Uiso 1 1 calc R . .
C8 C 0.2200(2) 0.17102(17) 0.47169(17) 0.0331(6) Uani 1 1 d . . .
H8A H 0.2627 0.2134 0.5140 0.050 Uiso 1 1 calc R . .
H8B H 0.1807 0.1311 0.5082 0.050 Uiso 1 1 calc R . .
H8C H 0.1545 0.1962 0.4240 0.050 Uiso 1 1 calc R . .
C9 C 0.43138(18) 0.15711(13) 0.43591(13) 0.0184(4) Uani 1 1 d . . .
C10 C 0.52072(19) 0.11609(15) 0.38009(15) 0.0245(5) Uani 1 1 d . . .
H10A H 0.5036 0.0565 0.3773 0.029 Uiso 1 1 calc R . .
H10B H 0.5036 0.1373 0.3148 0.029 Uiso 1 1 calc R . .
C11 C 0.65832(19) 0.13003(13) 0.42184(14) 0.0189(4) Uani 1 1 d . . .
C12 C 0.8777(2) 0.1428(2) 0.40901(19) 0.0481(8) Uani 1 1 d . . .
H12A H 0.8861 0.1800 0.4631 0.072 Uiso 1 1 calc R . .
H12B H 0.9252 0.1648 0.3626 0.072 Uiso 1 1 calc R . .
H12C H 0.9118 0.0889 0.4302 0.072 Uiso 1 1 calc R . .
C13 C 0.7184(2) 0.12485(17) 0.26322(15) 0.0353(6) Uani 1 1 d . . .
H13A H 0.6275 0.1156 0.2412 0.053 Uiso 1 1 calc R . .
H13B H 0.7664 0.0779 0.2462 0.053 Uiso 1 1 calc R . .
H13C H 0.7446 0.1744 0.2337 0.053 Uiso 1 1 calc R . .
C14 C 0.2646(2) 0.05739(14) 0.36913(16) 0.0280(5) Uani 1 1 d . . .
H14A H 0.3129 0.0497 0.3183 0.042 Uiso 1 1 calc R . .
H14B H 0.1747 0.0655 0.3420 0.042 Uiso 1 1 calc R . .
H14C H 0.2739 0.0088 0.4097 0.042 Uiso 1 1 calc R . .
N10 N 0.41863(18) 0.10540(12) 0.66665(15) 0.0312(4) Uani 1 1 d . . .
O11 O 0.51891(14) 0.08136(10) 0.63840(12) 0.0319(4) Uani 1 1 d . . .
O12 O 0.40745(14) 0.18103(10) 0.67868(11) 0.0277(3) Uani 1 1 d . . .
O13 O 0.33769(17) 0.05619(12) 0.68010(16) 0.0541(6) Uani 1 1 d . . .
N20 N 0.52548(17) 0.38619(12) 0.66309(13) 0.0261(4) Uani 1 1 d . . .
O21 O 0.55563(16) 0.36709(10) 0.58487(11) 0.0321(4) Uani 1 1 d . . .
O22 O 0.53490(15) 0.33059(9) 0.72485(11) 0.0296(4) Uani 1 1 d . . .
O23 O 0.48988(16) 0.45546(10) 0.67866(13) 0.0383(4) Uani 1 1 d . . .
N30 N 0.84392(17) 0.33554(12) 0.62829(13) 0.0269(4) Uani 1 1 d . . .
O31 O 0.80294(14) 0.31913(10) 0.70343(10) 0.0273(3) Uani 1 1 d . . .
O32 O 0.79439(15) 0.29779(10) 0.55449(11) 0.0310(4) Uani 1 1 d . . .
O33 O 0.92982(17) 0.38536(13) 0.62891(13) 0.0468(5) Uani 1 1 d . . .
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
Nd O1 2.4287(14) . ?
Nd O4 2.4409(14) . ?
Nd O2 2.4425(14) . ?
Nd O3 2.4741(14) . ?
Nd O11 2.5256(16) . ?
Nd O31 2.5584(15) . ?
Nd O22 2.5876(15) . ?
Nd O32 2.6236(16) . ?
Nd O21 2.6318(16) . ?
Nd O12 2.6499(15) . ?
O1 C2 1.243(2) . ?
O2 C4 1.251(2) . ?
O3 C9 1.259(2) . ?
O4 C11 1.249(2) . ?
N1 C2 1.331(3) . ?
N1 C1 1.465(3) . ?
N1 C7 1.470(3) . ?
N2 C4 1.328(3) . ?
N2 C6 1.469(3) . ?
N2 C5 1.472(3) . ?
N3 C9 1.328(3) . ?
N3 C8 1.465(3) . ?
N3 C14 1.471(3) . ?
N4 C11 1.328(3) . ?
N4 C13 1.466(3) . ?
N4 C12 1.464(3) . ?
C2 C3 1.509(3) . ?
C3 C4 1.513(3) . ?
C9 C10 1.516(3) . ?
C10 C11 1.505(3) . ?
N10 O13 1.224(2) . ?
N10 O12 1.257(2) . ?
N10 O11 1.279(2) . ?
N20 O23 1.228(2) . ?
N20 O22 1.264(2) . ?
N20 O21 1.269(2) . ?
N30 O33 1.228(2) . ?
N30 O32 1.261(2) . ?
N30 O31 1.271(2) . ?
