#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178519 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062377.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_4062377
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C26 H30 N3 O2 Yb'
_chemical_formula_weight         589.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.804(2)
_cell_length_b                   7.9199(9)
_cell_length_c                   18.910(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2420.7(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.618
_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/c'
_cod_database_code               4062377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Yb1 Yb 0.276933(8) 0.455128(16) 0.207680(7) 0.03619(5) Uani 1 1 d . . .
O1 O 0.24283(13) 0.6022(3) 0.28796(11) 0.0498(6) Uani 1 1 d . . .
O2 O 0.17911(13) 0.6657(3) 0.12897(11) 0.0494(6) Uani 1 1 d . . .
N1 N 0.34422(15) 0.3566(3) 0.34420(14) 0.0443(6) Uani 1 1 d . . .
N2 N 0.33394(15) 0.4686(3) 0.39508(13) 0.0413(6) Uani 1 1 d . . .
N3 N 0.26578(17) 0.7024(4) 0.40986(14) 0.0556(8) Uani 1 1 d . . .
C1 C 0.2140(4) 0.2407(6) 0.0933(2) 0.0828(14) Uani 1 1 d . . .
H1A H 0.2211 0.2447 0.0446 0.099 Uiso 1 1 calc R . .
C2 C 0.1467(3) 0.3012(6) 0.1031(3) 0.0969(18) Uani 1 1 d . . .
H2A H 0.0985 0.3568 0.0630 0.116 Uiso 1 1 calc R . .
C3 C 0.1524(3) 0.2443(6) 0.1742(3) 0.0826(13) Uani 1 1 d . . .
H3B H 0.1089 0.2528 0.1930 0.099 Uiso 1 1 calc R . .
C4 C 0.2219(3) 0.1480(5) 0.2065(2) 0.0667(11) Uani 1 1 d . . .
H4A H 0.2363 0.0758 0.2524 0.080 Uiso 1 1 calc R . .
C5 C 0.2602(3) 0.1458(5) 0.1570(2) 0.0654(10) Uani 1 1 d . . .
H5A H 0.3056 0.0704 0.1614 0.078 Uiso 1 1 calc R . .
C6 C 0.3567(2) 0.5710(6) 0.1297(2) 0.0680(12) Uani 1 1 d . . .
H6A H 0.3337 0.5901 0.0734 0.082 Uiso 1 1 calc R . .
C7 C 0.3668(2) 0.6921(5) 0.1865(3) 0.0691(11) Uani 1 1 d . . .
H7A H 0.3507 0.8111 0.1763 0.083 Uiso 1 1 calc R . .
C8 C 0.4165(2) 0.6249(6) 0.2591(2) 0.0677(11) Uani 1 1 d . . .
H8A H 0.4406 0.6881 0.3081 0.081 Uiso 1 1 calc R . .
C9 C 0.4382(2) 0.4652(5) 0.2474(2) 0.0633(10) Uani 1 1 d . . .
H9A H 0.4796 0.3943 0.2872 0.076 Uiso 1 1 calc R . .
C10 C 0.4020(2) 0.4311(5) 0.1692(3) 0.0659(11) Uani 1 1 d . . .
H10A H 0.4142 0.3326 0.1445 0.079 Uiso 1 1 calc R . .
C11 C 0.3979(2) 0.2430(4) 0.38914(18) 0.0496(8) Uani 1 1 d . . .
C12 C 0.4218(2) 0.2832(5) 0.46713(18) 0.0556(9) Uani 1 1 d . . .
H12 H 0.4594 0.2236 0.5096 0.067 Uiso 1 1 calc R . .
C13 C 0.3811(2) 0.4232(5) 0.47032(18) 0.0500(9) Uani 1 1 d . . .
C14 C 0.27525(19) 0.6022(4) 0.36189(17) 0.0414(7) Uani 1 1 d . . .
C15 C 0.4253(2) 0.0965(5) 0.3562(2) 0.0695(11) Uani 1 1 d . . .
H15A H 0.3958 -0.0029 0.3590 0.104 Uiso 1 1 calc R . .
H15B H 0.4836 0.0791 0.3856 0.104 Uiso 1 1 calc R . .
H15C H 0.4140 0.1191 0.3028 0.104 Uiso 1 1 calc R . .
C16 C 0.3843(3) 0.5187(5) 0.53948(19) 0.0663(11) Uani 1 1 d . . .
H16A H 0.4223 0.4646 0.5862 0.099 Uiso 1 1 calc R . .
H16B H 0.3302 0.5208 0.5391 0.099 Uiso 1 1 calc R . .
H16C H 0.4023 0.6322 0.5376 0.099 Uiso 1 1 calc R . .
C17 C 0.2069(2) 0.8323(5) 0.38264(17) 0.0500(9) Uani 1 1 d . . .
C18 C 0.1232(2) 0.8024(5) 0.3398(2) 0.0680(11) Uani 1 1 d . . .
H18 H 0.1045 0.6930 0.3244 0.082 Uiso 1 1 calc R . .
C19 C 0.0676(3) 0.9340(6) 0.3197(3) 0.0812(14) Uani 1 1 d . . .
H19 H 0.0116 0.9126 0.2912 0.097 Uiso 1 1 calc R . .
C20 C 0.0939(3) 1.0953(6) 0.3413(3) 0.0817(14) Uani 1 1 d . . .
H20 H 0.0560 1.1837 0.3273 0.098 Uiso 1 1 calc R . .
C21 C 0.1752(3) 1.1259(5) 0.3829(2) 0.0737(12) Uani 1 1 d . . .
H21 H 0.1931 1.2360 0.3975 0.088 Uiso 1 1 calc R . .
C22 C 0.2321(3) 0.9964(5) 0.4042(2) 0.0595(10) Uani 1 1 d . . .
H22 H 0.2879 1.0198 0.4332 0.071 Uiso 1 1 calc R . .
C23 C 0.1131(2) 0.7307(5) 0.1460(2) 0.0691(11) Uani 1 1 d . . .
H23A H 0.1349 0.8078 0.1899 0.083 Uiso 1 1 calc R . .
H23B H 0.0851 0.6391 0.1591 0.083 Uiso 1 1 calc R . .
C24 C 0.0554(3) 0.8194(7) 0.0762(2) 0.0963(16) Uani 1 1 d . . .
H24A H 0.0003 0.7721 0.0590 0.116 Uiso 1 1 calc R . .
H24B H 0.0530 0.9382 0.0875 0.116 Uiso 1 1 calc R . .
C25 C 0.0842(3) 0.7994(8) 0.0182(3) 0.119(2) Uani 1 1 d . . .
H25A H 0.0892 0.9089 -0.0024 0.143 Uiso 1 1 calc R . .
H25B H 0.0453 0.7321 -0.0242 0.143 Uiso 1 1 calc R . .
C26 C 0.1640(2) 0.7166(6) 0.05109(19) 0.0731(12) Uani 1 1 d . . .
H26A H 0.1637 0.6189 0.0201 0.088 Uiso 1 1 calc R . .
H26B H 0.2069 0.7935 0.0522 0.088 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
Yb1 O1 2.192(2) . ?
Yb1 O2 2.420(2) . ?
Yb1 N1 2.473(2) . ?
Yb1 C5 2.602(3) . ?
Yb1 C7 2.603(3) . ?
Yb1 C1 2.605(4) . ?
Yb1 C6 2.606(3) . ?
Yb1 C4 2.619(4) . ?
Yb1 C10 2.623(3) . ?
Yb1 C8 2.627(4) . ?
Yb1 C3 2.632(4) . ?
Yb1 C2 2.632(4) . ?
O1 C14 1.269(3) . ?
O2 C23 1.438(4) . ?
O2 C26 1.439(4) . ?
N1 C11 1.328(4) . ?
N1 N2 1.376(3) . ?
N2 C13 1.362(4) . ?
N2 C14 1.434(4) . ?
N3 C14 1.269(4) . ?
N3 C17 1.403(4) . ?
C1 C5 1.366(5) . ?
C1 C2 1.373(6) . ?
C1 H1A 0.9800 . ?
C2 C3 1.381(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.360(6) . ?
C3 H3B 0.9800 . ?
C4 C5 1.370(5) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C10 1.389(5) . ?
C6 C7 1.395(5) . ?
C6 H6A 0.9800 . ?
C7 C8 1.390(5) . ?
C7 H7A 0.9800 . ?
C8 C9 1.368(5) . ?
C8 H8A 0.9800 . ?
C9 C10 1.369(5) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.390(4) . ?
C11 C15 1.492(5) . ?
C12 C13 1.340(5) . ?
C12 H12 0.9300 . ?
C13 C16 1.491(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.380(5) . ?
C17 C18 1.385(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.468(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.402(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.447(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
