#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063066.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_4063066
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049866u
_journal_year                    2004
_chemical_formula_sum            'C39 H0 N9 Y'
_chemical_formula_weight         683.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.460(5)
_cell_angle_beta                 92.172(5)
_cell_angle_gamma                119.811(4)
_cell_formula_units_Z            2
_cell_length_a                   13.302(5)
_cell_length_b                   13.375(5)
_cell_length_c                   17.960(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2616.1(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.868
_cod_database_code               4063066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Y1 Y 0.25553(8) 0.99836(8) 0.24988(5) 0.0474(3) Uani 1 1 d . . .
N5 N 0.2781(7) 1.1545(7) 0.2013(4) 0.0564(19) Uani 1 1 d . . .
C1 C 0.4639(8) 0.9960(8) 0.2433(6) 0.055(2) Uani 1 1 d . . .
C2 C 0.3337(10) 1.2104(9) 0.1447(6) 0.067(3) Uani 1 1 d . . .
N9 N -0.0617(7) 0.6731(7) 0.2340(5) 0.070(2) Uani 1 1 d . . .
N4 N 0.2397(7) 1.1627(7) 0.3219(4) 0.058(2) Uani 1 1 d . . .
N3 N 0.5716(7) 0.9974(7) 0.2389(5) 0.066(2) Uani 1 1 d . . .
N7 N 0.1344(7) 0.8432(7) 0.3023(5) 0.063(2) Uani 1 1 d . . .
N1 N 0.3743(7) 0.9358(7) 0.1823(4) 0.0550(19) Uani 1 1 d . . .
C3 C 0.1448(10) 0.7848(10) 0.3570(6) 0.076(3) Uani 1 1 d . . .
C4 C 0.2631(8) 1.2166(8) 0.2668(6) 0.059(2) Uani 1 1 d . . .
C5 C 0.0459(8) 0.7834(8) 0.2405(6) 0.056(2) Uani 1 1 d . . .
N6 N 0.2710(7) 1.3297(7) 0.2776(5) 0.065(2) Uani 1 1 d . . .
N2 N 0.4467(6) 1.0576(7) 0.3079(4) 0.0540(19) Uani 1 1 d . . .
N8 N 0.0641(6) 0.8344(7) 0.1831(4) 0.060(2) Uani 1 1 d . . .
C6 C 0.5476(8) 1.1579(9) 0.3710(6) 0.062(3) Uani 1 1 d . . .
C7 C 0.1838(11) 1.1961(11) 0.3868(6) 0.079(3) Uani 1 1 d . . .
C8 C -0.0347(9) 0.8059(10) 0.1236(7) 0.081(3) Uani 1 1 d . . .
C9 C 0.5611(10) 1.2806(9) 0.3735(7) 0.082(3) Uani 1 1 d . . .
C10 C 0.4517(11) 1.2198(11) 0.1412(7) 0.087(3) Uani 1 1 d . . .
C11 C 0.2554(11) 0.7135(9) 0.1156(7) 0.091(4) Uani 1 1 d . . .
C12 C -0.0482(12) 0.9158(11) 0.1384(8) 0.095(4) Uani 1 1 d . . .
C13 C 0.3669(12) 1.4324(10) 0.3424(8) 0.101(4) Uani 1 1 d . . .
C14 C -0.1303(11) 0.6813(12) 0.2975(9) 0.099(4) Uani 1 1 d . . .
C15 C 0.1844(12) 1.3300(13) 0.2264(9) 0.105(5) Uani 1 1 d . . .
C16 C 0.5213(12) 1.1368(11) 0.4521(6) 0.091(4) Uani 1 1 d . . .
C17 C 0.2498(13) 1.1309(12) 0.0611(7) 0.098(4) Uani 1 1 d . . .
C18 C 0.2492(11) 0.7663(12) 0.3463(8) 0.093(4) Uani 1 1 d . . .
C19 C 0.3637(9) 0.8384(9) 0.1163(6) 0.066(3) Uani 1 1 d . . .
C20 C -0.0935(12) 0.5659(11) 0.1663(9) 0.113(5) Uani 1 1 d . . .
C21 C 0.6367(11) 1.0477(12) 0.1815(9) 0.105(4) Uani 1 1 d . . .
C22 C 0.6024(12) 0.9503(13) 0.2952(9) 0.110(5) Uani 1 1 d . . .
C23 C 0.3442(13) 0.8604(12) 0.0368(6) 0.101(4) Uani 1 1 d . . .
C24 C 0.1671(13) 0.8669(13) 0.4415(8) 0.107(4) Uani 1 1 d . . .
C25 C 0.0605(12) 1.0882(13) 0.3767(8) 0.103(4) Uani 1 1 d . . .
C26 C 0.2368(16) 1.4320(14) 0.1896(10) 0.130(6) Uani 1 1 d . . .
C27 C 0.4811(14) 1.5068(13) 0.3144(10) 0.129(5) Uani 1 1 d . . .
C28 C -0.0103(13) 0.7707(15) 0.0404(7) 0.117(5) Uani 1 1 d . . .
C29 C 0.2644(15) 1.2312(15) 0.4679(7) 0.118(5) Uani 1 1 d . . .
C30 C 0.3247(18) 1.5164(14) 0.3930(11) 0.171(8) Uani 1 1 d . . .
C31 C 0.6818(14) 0.9708(16) 0.1342(10) 0.143(6) Uani 1 1 d . . .
C32 C -0.1793(12) 0.5745(14) 0.3277(10) 0.131(6) Uani 1 1 d . . .
C33 C 0.7361(13) 1.0291(17) 0.3350(10) 0.147(7) Uani 1 1 d . . .
C34 C 0.7293(16) 1.1769(15) 0.2140(12) 0.155(7) Uani 1 1 d . . .
C35 C -0.2126(19) 0.7146(19) 0.2810(12) 0.168(8) Uani 1 1 d . . .
C36 C -0.0441(16) 0.4915(13) 0.1876(11) 0.146(7) Uani 1 1 d . . .
C37 C 0.5590(16) 0.8155(15) 0.2602(12) 0.160(8) Uani 1 1 d . . .
C38 C -0.2231(14) 0.4879(14) 0.1257(11) 0.153(7) Uani 1 1 d . . .
C39 C 0.0755(14) 1.294(2) 0.2407(13) 0.197(10) 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
Y1 N4 2.349(7) . ?
Y1 N2 2.353(7) . ?
Y1 N8 2.355(7) . ?
Y1 N5 2.362(7) . ?
Y1 N1 2.364(7) . ?
Y1 N7 2.370(8) . ?
Y1 C5 2.794(9) . ?
Y1 C1 2.794(9) . ?
Y1 C4 2.803(9) . ?
N5 C4 1.332(12) . ?
N5 C2 1.433(12) . ?
C1 N1 1.321(10) . ?
C1 N2 1.333(11) . ?
C1 N3 1.429(11) . ?
C2 C10 1.517(15) . ?
C2 C17 1.572(15) . ?
N9 C5 1.427(11) . ?
N9 C20 1.463(14) . ?
N9 C14 1.503(14) . ?
N4 C4 1.332(11) . ?
N4 C7 1.494(12) . ?
N3 C21 1.457(15) . ?
N3 C22 1.468(15) . ?
N7 C5 1.321(11) . ?
N7 C3 1.450(12) . ?
N1 C19 1.451(11) . ?
C3 C24 1.532(17) . ?
C3 C18 1.538(16) . ?
C4 N6 1.421(11) . ?
C5 N8 1.349(11) . ?
N6 C15 1.449(13) . ?
N6 C13 1.471(13) . ?
N2 C6 1.472(11) . ?
N8 C8 1.481(11) . ?
C6 C9 1.548(14) . ?
C6 C16 1.577(15) . ?
C7 C25 1.513(17) . ?
C7 C29 1.583(17) . ?
C8 C12 1.524(15) . ?
C8 C28 1.542(17) . ?
C11 C19 1.568(15) . ?
C13 C27 1.54(2) . ?
C13 C30 1.589(18) . ?
C14 C35 1.419(19) . ?
C14 C32 1.508(18) . ?
C15 C39 1.34(2) . ?
C15 C26 1.535(18) . ?
C19 C23 1.569(15) . ?
C20 C38 1.517(19) . ?
C20 C36 1.550(19) . ?
C21 C34 1.461(19) . ?
C21 C31 1.525(18) . ?
C22 C37 1.521(19) . ?
C22 C33 1.556(18) . ?
