#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063070.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_4063070
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049866u
_journal_year                    2004
_chemical_formula_sum            'C21 H34 Dy N3'
_chemical_formula_weight         491.01
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.145(4)
_cell_length_b                   15.116(6)
_cell_length_c                   26.522(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4468(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.460
_cod_database_code               4063070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
Dy1 Dy 1.109104(18) 0.854734(13) 0.643456(7) 0.03949(8) Uani 1 1 d . . .
N1 N 0.9692(3) 0.9661(2) 0.64132(14) 0.0407(8) Uani 1 1 d . . .
N2 N 0.9603(3) 0.8606(2) 0.58327(13) 0.0421(9) Uani 1 1 d . . .
N3 N 0.8050(3) 0.9706(3) 0.58427(15) 0.0492(10) Uani 1 1 d . . .
H3A H 0.8031 1.0273 0.5817 0.059 Uiso 1 1 calc R . .
C1 C 1.2623(5) 0.9736(4) 0.6064(3) 0.0740(17) Uani 1 1 d . . .
H1A H 1.2441 1.0361 0.6000 0.089 Uiso 1 1 calc R . .
C2 C 1.2582(6) 0.9083(6) 0.5717(2) 0.084(2) Uani 1 1 d . . .
H2A H 1.2373 0.9160 0.5360 0.101 Uiso 1 1 calc R . .
C3 C 1.3103(6) 0.8332(5) 0.5924(3) 0.091(2) Uani 1 1 d . . .
H3B H 1.3330 0.7798 0.5738 0.109 Uiso 1 1 calc R . .
C4 C 1.3466(5) 0.8539(5) 0.6405(3) 0.086(2) Uani 1 1 d . . .
H4A H 1.3993 0.8179 0.6618 0.104 Uiso 1 1 calc R . .
C5 C 1.3170(5) 0.9411(5) 0.6487(3) 0.0820(19) Uani 1 1 d . . .
H5A H 1.3438 0.9767 0.6774 0.098 Uiso 1 1 calc R . .
C6 C 1.1066(11) 0.7845(6) 0.7349(3) 0.101(3) Uani 1 1 d . . .
H6A H 1.1402 0.8125 0.7651 0.121 Uiso 1 1 calc R . .
C7 C 1.1638(7) 0.7239(7) 0.7066(4) 0.103(3) Uani 1 1 d . . .
H7A H 1.2447 0.7010 0.7129 0.124 Uiso 1 1 calc R . .
C8 C 1.0836(11) 0.6890(4) 0.6741(3) 0.099(3) Uani 1 1 d . . .
H8A H 1.0965 0.6363 0.6533 0.119 Uiso 1 1 calc R . .
C9 C 0.9752(8) 0.7275(6) 0.6835(3) 0.097(3) Uani 1 1 d . . .
H9A H 0.8979 0.7070 0.6702 0.117 Uiso 1 1 calc R . .
C10 C 0.9897(10) 0.7869(5) 0.7215(3) 0.101(3) Uani 1 1 d . . .
H10A H 0.9251 0.8162 0.7403 0.121 Uiso 1 1 calc R . .
C11 C 0.9320(5) 1.0397(3) 0.67446(18) 0.0493(12) Uani 1 1 d . . .
C12 C 1.0261(5) 1.0449(4) 0.7155(2) 0.0750(17) Uani 1 1 d . . .
H12A H 1.0308 0.9891 0.7326 0.113 Uiso 1 1 calc R . .
H12B H 1.0045 1.0903 0.7391 0.113 Uiso 1 1 calc R . .
H12C H 1.1025 1.0586 0.7008 0.113 Uiso 1 1 calc R . .
C13 C 0.8111(6) 1.0236(4) 0.7003(2) 0.085(2) Uani 1 1 d . . .
H13A H 0.7477 1.0288 0.6759 0.128 Uiso 1 1 calc R . .
H13B H 0.7996 1.0665 0.7265 0.128 Uiso 1 1 calc R . .
H13C H 0.8101 0.9652 0.7146 0.128 Uiso 1 1 calc R . .
C14 C 0.9321(7) 1.1284(3) 0.6468(2) 0.082(2) Uani 1 1 d . . .
H14A H 1.0096 1.1383 0.6321 0.123 Uiso 1 1 calc R . .
H14B H 0.9143 1.1750 0.6702 0.123 Uiso 1 1 calc R . .
H14C H 0.8724 1.1275 0.6207 0.123 Uiso 1 1 calc R . .
C15 C 0.9089(4) 0.9330(3) 0.60258(16) 0.0382(10) Uani 1 1 d . . .
C16 C 0.6967(5) 0.9216(4) 0.5687(3) 0.0731(16) Uani 1 1 d . . .
H16 H 0.7109 0.8941 0.5357 0.088 Uiso 1 1 calc R . .
C17 C 0.6635(6) 0.8504(5) 0.6067(3) 0.101(2) Uani 1 1 d . . .
H17A H 0.7305 0.8113 0.6114 0.151 Uiso 1 1 calc R . .
H17B H 0.5961 0.8173 0.5943 0.151 Uiso 1 1 calc R . .
H17C H 0.6431 0.8775 0.6382 0.151 Uiso 1 1 calc R . .
C18 C 0.5970(5) 0.9894(5) 0.5639(3) 0.094(2) Uani 1 1 d . . .
H18A H 0.5850 1.0181 0.5958 0.141 Uiso 1 1 calc R . .
H18B H 0.5242 0.9604 0.5538 0.141 Uiso 1 1 calc R . .
H18C H 0.6187 1.0327 0.5390 0.141 Uiso 1 1 calc R . .
C19 C 0.9273(5) 0.8180(3) 0.53531(18) 0.0538(13) Uani 1 1 d . . .
H19 H 0.8431 0.7995 0.5366 0.065 Uiso 1 1 calc R . .
C20 C 0.9463(7) 0.8786(4) 0.4906(2) 0.087(2) Uani 1 1 d . . .
H20A H 0.8973 0.9305 0.4943 0.130 Uiso 1 1 calc R . .
H20B H 0.9244 0.8483 0.4601 0.130 Uiso 1 1 calc R . .
H20C H 1.0292 0.8957 0.4888 0.130 Uiso 1 1 calc R . .
C21 C 1.0069(7) 0.7368(4) 0.5297(2) 0.093(2) Uani 1 1 d . . .
H21A H 1.0895 0.7548 0.5288 0.140 Uiso 1 1 calc R . .
H21B H 0.9871 0.7066 0.4989 0.140 Uiso 1 1 calc R . .
H21C H 0.9942 0.6978 0.5577 0.140 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
Dy1 N1 2.295(4) . ?
Dy1 N2 2.304(4) . ?
Dy1 C3 2.639(6) . ?
Dy1 C4 2.648(6) . ?
Dy1 C6 2.648(6) . ?
Dy1 C8 2.650(6) . ?
Dy1 C2 2.654(5) . ?
Dy1 C9 2.657(6) . ?
Dy1 C7 2.661(6) . ?
Dy1 C5 2.663(6) . ?
Dy1 C10 2.666(6) . ?
Dy1 C1 2.667(6) . ?
N1 C15 1.326(5) . ?
N1 C11 1.478(5) . ?
N2 C15 1.337(5) . ?
N2 C19 1.473(6) . ?
N3 C15 1.378(6) . ?
N3 C16 1.475(6) . ?
C1 C2 1.351(9) . ?
C1 C5 1.368(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.374(10) . ?
C4 C5 1.376(9) . ?
C6 C7 1.345(11) . ?
C6 C10 1.351(11) . ?
C7 C8 1.348(11) . ?
C8 C9 1.364(11) . ?
C9 C10 1.361(11) . ?
C11 C12 1.513(7) . ?
C11 C14 1.527(7) . ?
C11 C13 1.531(8) . ?
C16 C18 1.517(8) . ?
C16 C17 1.520(8) . ?
C19 C20 1.515(7) . ?
C19 C21 1.521(8) . ?
