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#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060463.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_4060463
loop_
_publ_author_name
'Vojtech Jancik'
'Leslie W. Pineda'
'A. Claudia Stückl'
'Herbert W. Roesky'
'Regine Herbst-Irmer'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049304a
_journal_year                    2005
_chemical_formula_sum            'C29 H45 Ga N4'
_chemical_formula_weight         519.41
_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                 109.14(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.016(1)
_cell_length_b                   13.101(1)
_cell_length_c                   13.494(1)
_cell_measurement_temperature    100(2)
_cell_volume                     2842(1)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.214
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060463
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
Ga1 Ga 0.785451(13) 0.384629(16) 0.035294(17) 0.01663(10) Uani 1 1 d . . .
N1 N 0.72115(9) 0.46310(11) -0.08781(12) 0.0171(3) Uani 1 1 d . . .
C1 C 0.90501(12) 0.27340(15) -0.18094(15) 0.0228(4) Uani 1 1 d . . .
H1A H 0.9258 0.2114 -0.1401 0.034 Uiso 0.50 1 calc PR . .
H1B H 0.9521 0.3150 -0.1836 0.034 Uiso 0.50 1 calc PR . .
H1C H 0.8707 0.2546 -0.2523 0.034 Uiso 0.50 1 calc PR . .
H1D H 0.9066 0.3093 -0.2440 0.034 Uiso 0.50 1 calc PR . .
H1E H 0.8803 0.2057 -0.2004 0.034 Uiso 0.50 1 calc PR . .
H1F H 0.9617 0.2661 -0.1317 0.034 Uiso 0.50 1 calc PR . .
N2 N 0.84615(9) 0.30281(11) -0.03915(11) 0.0161(3) Uani 1 1 d . . .
C2 C 0.85327(11) 0.33363(14) -0.12974(14) 0.0179(4) Uani 1 1 d . . .
N3 N 0.86532(11) 0.45574(14) 0.13921(14) 0.0250(4) Uani 1 1 d D . .
H3' H 0.8979(14) 0.4870(19) 0.1186(19) 0.042(8) Uiso 1 1 d D . .
H3'' H 0.8470(17) 0.4945(19) 0.173(2) 0.055(9) Uiso 1 1 d D . .
C3 C 0.81350(12) 0.42136(15) -0.18404(15) 0.0187(4) Uani 1 1 d . . .
H3A H 0.8271(12) 0.4403(16) -0.2453(17) 0.022 Uiso 1 1 d . . .
N4 N 0.71116(11) 0.31886(14) 0.08722(15) 0.0251(4) Uani 1 1 d D . .
H4' H 0.7304(15) 0.2872(19) 0.1419(16) 0.044(8) Uiso 1 1 d D . .
H4'' H 0.6743(13) 0.2875(18) 0.0438(17) 0.039(7) Uiso 1 1 d D . .
C4 C 0.74946(11) 0.47871(14) -0.16819(14) 0.0178(4) Uani 1 1 d . . .
C5 C 0.71116(12) 0.56216(15) -0.24606(15) 0.0224(4) Uani 1 1 d . . .
H5A H 0.6513 0.5497 -0.2778 0.034 Uiso 1 1 calc R . .
H5B H 0.7372 0.5628 -0.3009 0.034 Uiso 1 1 calc R . .
H5C H 0.7200 0.6282 -0.2100 0.034 Uiso 1 1 calc R . .
C6 C 0.63974(11) 0.50209(14) -0.09506(14) 0.0177(4) Uani 1 1 d . . .
C7 C 0.56942(12) 0.44579(15) -0.15287(15) 0.0208(4) Uani 1 1 d . . .
C8 C 0.49133(12) 0.48277(15) -0.15879(15) 0.0232(5) Uani 1 1 d . . .
H8A H 0.4432 0.4464 -0.1991 0.028 Uiso 1 1 calc R . .
C9 C 0.48205(12) 0.57088(15) -0.10765(15) 0.0222(4) Uani 1 1 d . . .
H9A H 0.4282 0.5945 -0.1121 0.027 Uiso 1 1 calc R . .
C10 C 0.55182(12) 0.62417(14) -0.05012(15) 0.0211(4) Uani 1 1 d . . .
H10A H 0.5453 0.6845 -0.0146 0.025 Uiso 1 1 calc R . .
C11 C 0.63186(12) 0.59208(14) -0.04246(15) 0.0186(4) Uani 1 1 d . . .
C12 C 0.70675(12) 0.65391(15) 0.02221(15) 0.0210(4) Uani 1 1 d . . .
H12A H 0.7579 0.6213 0.0154 0.025 Uiso 1 1 calc R . .
C13 C 0.70283(14) 0.76435(16) -0.01760(19) 0.0314(5) Uani 1 1 d . . .
H13A H 0.6973 0.7640 -0.0922 0.047 Uiso 1 1 calc R . .
H13B H 0.7539 0.8004 0.0221 0.047 Uiso 1 1 calc R . .
H13C H 0.6548 0.7990 -0.0081 0.047 Uiso 1 1 calc R . .
C14 C 0.71396(13) 0.65289(18) 0.13816(16) 0.0304(5) Uani 1 1 d . . .
H14A H 0.7140 0.5822 0.1619 0.046 Uiso 1 1 calc R . .
H14B H 0.6666 0.6895 0.1475 0.046 Uiso 1 1 calc R . .
H14C H 0.7658 0.6864 0.1795 0.046 Uiso 1 1 calc R . .
C15 C 0.57617(13) 0.34652(16) -0.20840(16) 0.0273(5) Uani 1 1 d . . .
H15A H 0.6363 0.3269 -0.1856 0.033 Uiso 1 1 calc R . .
C16 C 0.54694(17) 0.36021(19) -0.32729(18) 0.0411(6) Uani 1 1 d . . .
H16A H 0.5800 0.4137 -0.3456 0.062 Uiso 1 1 calc R . .
H16B H 0.4881 0.3798 -0.3520 0.062 Uiso 1 1 calc R . .
H16C H 0.5540 0.2959 -0.3605 0.062 Uiso 1 1 calc R . .
C17 C 0.52878(14) 0.25931(16) -0.17850(17) 0.0320(5) Uani 1 1 d . . .
H17A H 0.5403 0.1954 -0.2089 0.048 Uiso 1 1 calc R . .
H17B H 0.4690 0.2736 -0.2054 0.048 Uiso 1 1 calc R . .
H17C H 0.5467 0.2530 -0.1019 0.048 Uiso 1 1 calc R . .
C18 C 0.88792(11) 0.21065(14) 0.01101(14) 0.0175(4) Uani 1 1 d . . .
C19 C 0.84158(12) 0.12024(14) 0.00200(15) 0.0190(4) Uani 1 1 d . . .
C20 C 0.88308(13) 0.03304(15) 0.05308(15) 0.0247(5) Uani 1 1 d . . .
H20A H 0.8529 -0.0288 0.0483 0.030 Uiso 1 1 calc R . .
C21 C 0.96657(13) 0.03476(16) 0.11012(16) 0.0264(5) Uani 1 1 d . . .
H21A H 0.9937 -0.0256 0.1433 0.032 Uiso 1 1 calc R . .
C22 C 1.01065(13) 0.12425(15) 0.11882(16) 0.0238(5) Uani 1 1 d . . .
H22A H 1.0682 0.1248 0.1585 0.029 Uiso 1 1 calc R . .
C23 C 0.97296(12) 0.21396(15) 0.07089(14) 0.0199(4) Uani 1 1 d . . .
C24 C 1.02531(12) 0.31042(16) 0.08661(15) 0.0232(4) Uani 1 1 d . . .
H24A H 0.9895 0.3665 0.0452 0.028 Uiso 1 1 calc R . .
C25 C 1.10049(13) 0.29836(19) 0.04872(17) 0.0335(5) Uani 1 1 d . . .
H25A H 1.0815 0.2770 -0.0250 0.050 Uiso 1 1 calc R . .
H25B H 1.1382 0.2466 0.0913 0.050 Uiso 1 1 calc R . .
H25C H 1.1298 0.3637 0.0556 0.050 Uiso 1 1 calc R . .
C26 C 1.05506(13) 0.34154(17) 0.20207(16) 0.0281(5) Uani 1 1 d . . .
H26A H 1.0071 0.3480 0.2266 0.042 Uiso 1 1 calc R . .
H26B H 1.0842 0.4071 0.2101 0.042 Uiso 1 1 calc R . .
H26C H 1.0930 0.2894 0.2436 0.042 Uiso 1 1 calc R . .
C27 C 0.75089(13) 0.11265(14) -0.06568(16) 0.0229(5) Uani 1 1 d . . .
H27A H 0.7299 0.1833 -0.0868 0.028 Uiso 1 1 calc R . .
C28 C 0.74317(14) 0.05223(18) -0.16528(16) 0.0345(5) Uani 1 1 d . . .
H28A H 0.7782 0.0837 -0.2018 0.052 Uiso 1 1 calc R . .
H28B H 0.6851 0.0525 -0.2113 0.052 Uiso 1 1 calc R . .
H28C H 0.7613 -0.0183 -0.1466 0.052 Uiso 1 1 calc R . .
C29 C 0.69625(13) 0.06404(16) -0.00793(17) 0.0296(5) Uani 1 1 d . . .
H29A H 0.7045 0.1001 0.0583 0.044 Uiso 1 1 calc R . .
H29B H 0.7116 -0.0079 0.0065 0.044 Uiso 1 1 calc R . .
H29C H 0.6377 0.0688 -0.0517 0.044 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
Ga1 N4 1.8472(18) . ?
Ga1 N3 1.8524(18) . ?
Ga1 N1 1.9549(15) . ?
Ga1 N2 1.9763(15) . ?
N1 C4 1.339(2) . ?
N1 C6 1.449(2) . ?
C1 C2 1.508(3) . ?
N2 C2 1.330(2) . ?
N2 C18 1.451(2) . ?
C2 C3 1.411(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.508(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.405(3) . ?
C7 C8 1.392(3) . ?
C7 C15 1.524(3) . ?
C8 C9 1.380(3) . ?
C9 C10 1.377(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.521(3) . ?
C12 C14 1.529(3) . ?
C12 C13 1.537(3) . ?
C15 C16 1.527(3) . ?
C15 C17 1.527(3) . ?
C18 C19 1.406(3) . ?
C18 C23 1.408(3) . ?
C19 C20 1.400(3) . ?
C19 C27 1.517(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.520(3) . ?
C24 C26 1.527(3) . ?
C24 C25 1.534(3) . ?
C27 C28 1.528(3) . ?
C27 C29 1.534(3) . ?
