#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060464.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_4060464
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            'C32.5 H47 Ga N2 O2'
_chemical_formula_weight         567.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.08(1)
_cell_angle_beta                 95.01(1)
_cell_angle_gamma                114.00(1)
_cell_formula_units_Z            4
_cell_length_a                   13.332(1)
_cell_length_b                   14.432(1)
_cell_length_c                   18.190(1)
_cell_measurement_temperature    100(2)
_cell_volume                     3112(1)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.211
_cod_original_formula_sum        'C32.50 H47 Ga N2 O2'
_cod_database_code               4060464
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
Ga1A Ga 0.182390(15) 0.654747(14) 0.046240(10) 0.01740(8) Uani 1 1 d . . .
Ga1 Ga 0.082963(15) 0.128198(14) 0.433148(10) 0.01573(8) Uani 1 1 d . . .
O1 O 0.07165(11) -0.00352(9) 0.41109(7) 0.0237(3) Uani 1 1 d D . .
H1 H 0.1237(18) -0.006(2) 0.4060(16) 0.062(9) Uiso 1 1 d D . .
N1A N 0.31738(11) 0.68205(10) 0.00421(7) 0.0183(3) Uani 1 1 d . . .
O1A O 0.09847(11) 0.70967(10) 0.00366(7) 0.0269(3) Uani 1 1 d D . .
H1' H 0.0446(16) 0.6666(16) -0.0100(14) 0.047(8) Uiso 1 1 d D . .
N1 N 0.23158(11) 0.22741(10) 0.42928(7) 0.0173(3) Uani 1 1 d . . .
C1 C 0.37643(14) 0.32978(15) 0.36348(10) 0.0287(4) Uani 1 1 d . . .
H1A H 0.4241 0.2966 0.3779 0.043 Uiso 1 1 calc R . .
H1B H 0.3993 0.3963 0.3988 0.043 Uiso 1 1 calc R . .
H1C H 0.3837 0.3417 0.3122 0.043 Uiso 1 1 calc R . .
C1A C 0.51766(14) 0.73400(14) 0.01200(10) 0.0255(4) Uani 1 1 d . . .
H1AA H 0.5048 0.6690 -0.0221 0.038 Uiso 1 1 calc R . .
H1AB H 0.5824 0.7541 0.0511 0.038 Uiso 1 1 calc R . .
H1AC H 0.5316 0.7887 -0.0168 0.038 Uiso 1 1 calc R . .
O2 O 0.03704(10) 0.16105(9) 0.51812(7) 0.0230(3) Uani 1 1 d D . .
H2 H 0.0101(16) 0.1163(14) 0.5355(11) 0.026(6) Uiso 1 1 d D . .
N2A N 0.24964(11) 0.72170(10) 0.15019(7) 0.0178(3) Uani 1 1 d . . .
O2A O 0.10336(11) 0.51634(10) 0.04012(8) 0.0259(3) Uani 1 1 d D . .
H2' H 0.052(3) 0.510(4) 0.017(2) 0.039(14) Uiso 0.50 1 d PD . .
H2'' H 0.091(6) 0.503(6) 0.076(2) 0.11(3) Uiso 0.50 1 d PD . .
N2 N 0.00587(11) 0.14758(10) 0.34568(7) 0.0166(3) Uani 1 1 d . . .
C2 C 0.25701(13) 0.26029(12) 0.36570(9) 0.0195(4) Uani 1 1 d . . .
C2A C 0.41677(13) 0.71899(12) 0.04835(9) 0.0191(4) Uani 1 1 d . . .
C3A C 0.43313(14) 0.74668(13) 0.12725(9) 0.0206(4) Uani 1 1 d . . .
H3AA H 0.5028(17) 0.7686(14) 0.1501(10) 0.022(5) Uiso 1 1 d . . .
C3 C 0.17852(14) 0.23635(13) 0.30137(10) 0.0198(4) Uani 1 1 d . . .
H3A H 0.2054(15) 0.2624(14) 0.2607(11) 0.019(4) Uiso 1 1 d . . .
C4 C 0.06189(14) 0.19085(12) 0.29319(9) 0.0180(3) Uani 1 1 d . . .
C4A C 0.35749(13) 0.75195(12) 0.17459(9) 0.0188(4) Uani 1 1 d . . .
C5 C -0.00136(14) 0.19362(13) 0.22174(9) 0.0234(4) Uani 1 1 d . . .
H5A H -0.0517 0.2256 0.2343 0.035 Uiso 1 1 calc R . .
H5B H -0.0448 0.1227 0.1923 0.035 Uiso 1 1 calc R . .
H5C H 0.0512 0.2344 0.1920 0.035 Uiso 1 1 calc R . .
C5A C 0.40269(14) 0.79692(14) 0.25756(9) 0.0253(4) Uani 1 1 d . . .
H5AA H 0.3565 0.7502 0.2873 0.038 Uiso 1 1 calc R . .
H5AB H 0.4015 0.8649 0.2711 0.038 Uiso 1 1 calc R . .
H5AC H 0.4794 0.8048 0.2682 0.038 Uiso 1 1 calc R . .
C6 C -0.11378(13) 0.11292(12) 0.33489(9) 0.0181(3) Uani 1 1 d . . .
C6A C 0.17979(13) 0.73644(13) 0.20374(9) 0.0194(4) Uani 1 1 d . . .
C7A C 0.16830(14) 0.82982(13) 0.21596(9) 0.0233(4) Uani 1 1 d . . .
C7 C -0.18431(14) 0.01551(13) 0.28877(9) 0.0205(4) Uani 1 1 d . . .
C8 C -0.29801(14) -0.00992(13) 0.27509(9) 0.0240(4) Uani 1 1 d . . .
H8A H -0.3471 -0.0743 0.2428 0.029 Uiso 1 1 calc R . .
C8A C 0.10134(15) 0.84211(15) 0.26804(10) 0.0292(4) Uani 1 1 d . . .
H8AA H 0.0913 0.9042 0.2767 0.035 Uiso 1 1 calc R . .
C9A C 0.04945(15) 0.76630(14) 0.30722(10) 0.0298(4) Uani 1 1 d . . .
H9AA H 0.0060 0.7771 0.3434 0.036 Uiso 1 1 calc R . .
C9 C -0.34105(14) 0.05611(14) 0.30730(10) 0.0243(4) Uani 1 1 d . . .
H9A H -0.4184 0.0381 0.2959 0.029 Uiso 1 1 calc R . .
C10 C -0.27099(14) 0.14863(13) 0.35628(9) 0.0224(4) Uani 1 1 d . . .
H10A H -0.3014 0.1925 0.3798 0.027 Uiso 1 1 calc R . .
C10A C 0.06094(15) 0.67483(15) 0.29363(10) 0.0280(4) Uani 1 1 d . . .
H10B H 0.0239 0.6225 0.3202 0.034 Uiso 1 1 calc R . .
C11 C -0.15654(13) 0.17858(12) 0.37180(9) 0.0189(3) Uani 1 1 d . . .
C11A C 0.12566(14) 0.65706(13) 0.24178(9) 0.0224(4) Uani 1 1 d . . .
C12A C 0.13484(15) 0.55446(14) 0.22880(10) 0.0279(4) Uani 1 1 d . . .
H12A H 0.1818 0.5549 0.1888 0.034 Uiso 1 1 calc R . .
C12 C -0.08145(14) 0.28016(12) 0.42665(9) 0.0211(4) Uani 1 1 d . . .
H12B H -0.0112 0.2752 0.4448 0.025 Uiso 1 1 calc R . .
C13A C 0.02016(16) 0.46336(15) 0.20038(11) 0.0342(4) Uani 1 1 d . . .
H13A H -0.0162 0.4750 0.1558 0.051 Uiso 1 1 calc R . .
H13B H -0.0256 0.4579 0.2402 0.051 Uiso 1 1 calc R . .
H13C H 0.0290 0.3989 0.1869 0.051 Uiso 1 1 calc R . .
C13 C -0.0501(2) 0.37089(15) 0.38698(12) 0.0444(5) Uani 1 1 d . . .
H13D H -0.0114 0.3596 0.3455 0.067 Uiso 1 1 calc R . .
H13E H -0.0010 0.4353 0.4231 0.067 Uiso 1 1 calc R . .
H13F H -0.1177 0.3763 0.3668 0.067 Uiso 1 1 calc R . .
C14 C -0.13291(16) 0.29931(16) 0.49571(11) 0.0352(5) Uani 1 1 d . . .
H14A H -0.1512 0.2405 0.5207 0.053 Uiso 1 1 calc R . .
H14B H -0.2009 0.3069 0.4800 0.053 Uiso 1 1 calc R . .
H14C H -0.0797 0.3629 0.5309 0.053 Uiso 1 1 calc R . .
C14A C 0.19199(17) 0.53980(16) 0.30057(12) 0.0382(5) Uani 1 1 d . . .
H14D H 0.2674 0.5957 0.3158 0.057 Uiso 1 1 calc R . .
H14E H 0.1959 0.4727 0.2902 0.057 Uiso 1 1 calc R . .
H14F H 0.1489 0.5416 0.3413 0.057 Uiso 1 1 calc R . .
C15A C 0.22531(16) 0.91646(14) 0.17527(10) 0.0297(4) Uani 1 1 d . . .
H15B H 0.2733 0.8957 0.1435 0.036 Uiso 1 1 calc R . .
C15 C -0.14345(14) -0.06421(13) 0.25675(10) 0.0248(4) Uani 1 1 d . . .
H15A H -0.0602 -0.0310 0.2685 0.030 Uiso 1 1 calc R . .
C16A C 0.30065(18) 1.01892(15) 0.23103(12) 0.0387(5) Uani 1 1 d . . .
H16A H 0.3520 1.0070 0.2661 0.058 Uiso 1 1 calc R . .
H16B H 0.2546 1.0446 0.2594 0.058 Uiso 1 1 calc R . .
H16C H 0.3433 1.0704 0.2031 0.058 Uiso 1 1 calc R . .
C16 C -0.17815(17) -0.10244(15) 0.17091(11) 0.0339(4) Uani 1 1 d . . .
H16D H -0.1511 -0.0430 0.1464 0.051 Uiso 1 1 calc R . .
H16E H -0.2595 -0.1384 0.1583 0.051 Uiso 1 1 calc R . .
H16F H -0.1460 -0.1503 0.1531 0.051 Uiso 1 1 calc R . .
C17 C -0.18619(16) -0.15674(14) 0.29555(11) 0.0319(4) Uani 1 1 d . . .
H17A H -0.1577 -0.1328 0.3499 0.048 Uiso 1 1 calc R . .
H17B H -0.1604 -0.2083 0.2744 0.048 Uiso 1 1 calc R . .
H17C H -0.2678 -0.1883 0.2872 0.048 Uiso 1 1 calc R . .
C17A C 0.13992(19) 0.93183(16) 0.12289(12) 0.0435(5) Uani 1 1 d . . .
H17D H 0.0916 0.8657 0.0884 0.065 Uiso 1 1 calc R . .
H17E H 0.1787 0.9832 0.0937 0.065 Uiso 1 1 calc R . .
H17F H 0.0947 0.9564 0.1531 0.065 Uiso 1 1 calc R . .
C18 C 0.31443(13) 0.27098(13) 0.49757(9) 0.0189(4) Uani 1 1 d . . .
C18A C 0.30940(13) 0.66145(13) -0.07752(9) 0.0194(4) Uani 1 1 d . . .
C19A C 0.32715(14) 0.74324(13) -0.11529(9) 0.0219(4) Uani 1 1 d . . .
C19 C 0.37805(14) 0.21846(13) 0.51688(9) 0.0224(4) Uani 1 1 d . . .
C20 C 0.45333(15) 0.26069(15) 0.58467(10) 0.0287(4) Uani 1 1 d . . .
H20A H 0.4979 0.2270 0.5986 0.034 Uiso 1 1 calc R . .
C20A C 0.31513(15) 0.72038(14) -0.19408(10) 0.0266(4) Uani 1 1 d . . .
H20B H 0.3250 0.7740 -0.2210 0.032 Uiso 1 1 calc R . .
C21 C 0.46438(15) 0.35025(15) 0.63179(10) 0.0300(4) Uani 1 1 d . . .
H21A H 0.5156 0.3773 0.6779 0.036 Uiso 1 1 calc R . .
C21A C 0.28913(15) 0.62135(14) -0.23343(10) 0.0287(4) Uani 1 1 d . . .
H21B H 0.2827 0.6076 -0.2869 0.034 Uiso 1 1 calc R . .
C22 C 0.40070(14) 0.40077(14) 0.61170(10) 0.0275(4) Uani 1 1 d . . .
H22A H 0.4088 0.4625 0.6444 0.033 Uiso 1 1 calc R . .
C22A C 0.27245(15) 0.54225(14) -0.19534(10) 0.0271(4) Uani 1 1 d . . .
H22B H 0.2545 0.4744 -0.2231 0.032 Uiso 1 1 calc R . .
C23 C 0.32496(13) 0.36259(13) 0.54437(9) 0.0218(4) Uani 1 1 d . . .
C23A C 0.28146(14) 0.55986(13) -0.11685(9) 0.0220(4) Uani 1 1 d . . .
C24 C 0.25726(14) 0.42090(13) 0.52413(10) 0.0253(4) Uani 1 1 d . . .
H24A H 0.2137 0.3859 0.4722 0.030 Uiso 1 1 calc R . .
C24A C 0.25995(15) 0.46934(13) -0.07772(10) 0.0246(4) Uani 1 1 d . . .
H24B H 0.2637 0.4952 -0.0228 0.029 Uiso 1 1 calc R . .
C25 C 0.17405(16) 0.41475(15) 0.57821(11) 0.0326(4) Uani 1 1 d . . .
H25A H 0.1227 0.3420 0.5744 0.049 Uiso 1 1 calc R . .
H25B H 0.1318 0.4533 0.5647 0.049 Uiso 1 1 calc R . .
H25C H 0.2144 0.4450 0.6301 0.049 Uiso 1 1 calc R . .
C25A C 0.14349(16) 0.38118(14) -0.10793(10) 0.0303(4) Uani 1 1 d . . .
H25D H 0.0874 0.4083 -0.1026 0.045 Uiso 1 1 calc R . .
H25E H 0.1301 0.3265 -0.0792 0.045 Uiso 1 1 calc R . .
H25F H 0.1386 0.3525 -0.1614 0.045 Uiso 1 1 calc R . .
C26 C 0.33146(17) 0.53382(15) 0.52275(12) 0.0371(5) Uani 1 1 d . . .
H26A H 0.3865 0.5360 0.4899 0.056 Uiso 1 1 calc R . .
H26B H 0.3700 0.5718 0.5740 0.056 Uiso 1 1 calc R . .
H26C H 0.2855 0.5660 0.5035 0.056 Uiso 1 1 calc R . .
C26A C 0.34806(17) 0.42726(16) -0.08517(12) 0.0365(5) Uani 1 1 d . . .
H26D H 0.4222 0.4835 -0.0650 0.055 Uiso 1 1 calc R . .
H26E H 0.3445 0.3992 -0.1385 0.055 Uiso 1 1 calc R . .
H26F H 0.3338 0.3721 -0.0567 0.055 Uiso 1 1 calc R . .
C27 C 0.36861(15) 0.11910(14) 0.46714(10) 0.0261(4) Uani 1 1 d . . .
H27A H 0.3145 0.1033 0.4202 0.031 Uiso 1 1 calc R . .
C27A C 0.35760(15) 0.85396(13) -0.07486(10) 0.0245(4) Uani 1 1 d . . .
H27B H 0.3728 0.8581 -0.0193 0.029 Uiso 1 1 calc R . .
C28 C 0.32320(18) 0.02735(15) 0.50652(12) 0.0374(5) Uani 1 1 d . . .
H28A H 0.2531 0.0219 0.5226 0.056 Uiso 1 1 calc R . .
H28B H 0.3776 0.0385 0.5507 0.056 Uiso 1 1 calc R . .
H28C H 0.3100 -0.0369 0.4713 0.056 Uiso 1 1 calc R . .
C28A C 0.26168(17) 0.88429(15) -0.09041(11) 0.0345(4) Uani 1 1 d . . .
H28D H 0.1947 0.8348 -0.0758 0.052 Uiso 1 1 calc R . .
H28E H 0.2471 0.8833 -0.1444 0.052 Uiso 1 1 calc R . .
H28F H 0.2818 0.9542 -0.0611 0.052 Uiso 1 1 calc R . .
C29A C 0.46326(16) 0.93139(14) -0.09713(11) 0.0329(4) Uani 1 1 d . . .
H29A H 0.4815 1.0017 -0.0693 0.049 Uiso 1 1 calc R . .
H29B H 0.4505 0.9284 -0.1515 0.049 Uiso 1 1 calc R . .
H29C H 0.5252 0.9135 -0.0847 0.049 Uiso 1 1 calc R . .
C29 C 0.48036(17) 0.13119(17) 0.44378(12) 0.0391(5) Uani 1 1 d . . .
H29D H 0.5069 0.1882 0.4169 0.059 Uiso 1 1 calc R . .
H29E H 0.4705 0.0666 0.4106 0.059 Uiso 1 1 calc R . .
H29F H 0.5350 0.1465 0.4889 0.059 Uiso 1 1 calc R . .
C30 C 0.11079(18) 0.18094(17) 0.04150(11) 0.0419(5) Uani 1 1 d . . .
H30A H 0.0862 0.1205 0.0649 0.063 Uiso 1 1 calc R . .
H30B H 0.1237 0.1610 -0.0096 0.063 Uiso 1 1 calc R . .
H30C H 0.0532 0.2067 0.0389 0.063 Uiso 1 1 calc R . .
C31 C 0.21693(16) 0.26485(15) 0.08793(10) 0.0302(4) Uani 1 1 d . . .
C32 C 0.23419(17) 0.36844(16) 0.10190(11) 0.0361(5) Uani 1 1 d . . .
H32A H 0.1774 0.3863 0.0826 0.043 Uiso 1 1 calc R . .
C33 C 0.33299(18) 0.44572(16) 0.14357(12) 0.0401(5) Uani 1 1 d . . .
H33A H 0.3435 0.5160 0.1525 0.048 Uiso 1 1 calc R . .
C34 C 0.41639(17) 0.42138(16) 0.17226(11) 0.0378(5) Uani 1 1 d . . .
H34A H 0.4841 0.4746 0.2008 0.045 Uiso 1 1 calc R . .
C35 C 0.40055(17) 0.31907(16) 0.15918(11) 0.0349(5) Uani 1 1 d . . .
H35A H 0.4575 0.3017 0.1788 0.042 Uiso 1 1 calc R . .
C36 C 0.30201(17) 0.24194(16) 0.11758(11) 0.0328(4) Uani 1 1 d . . .
H36A H 0.2921 0.1719 0.1090 0.039 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
Ga1A O1A 1.8010(12) . ?
Ga1A O2A 1.8193(13) . ?
Ga1A N2A 1.9327(13) . ?
Ga1A N1A 1.9332(13) . ?
Ga1 O2 1.7773(11) . ?
Ga1 O1 1.8202(12) . ?
Ga1 N1 1.9311(13) . ?
Ga1 N2 1.9377(13) . ?
N1A C2A 1.338(2) . ?
N1A C18A 1.455(2) . ?
N1 C2 1.337(2) . ?
N1 C18 1.452(2) . ?
C1 C2 1.506(2) . ?
C1A C2A 1.502(2) . ?
N2A C4A 1.331(2) . ?
N2A C6A 1.455(2) . ?
N2 C4 1.339(2) . ?
N2 C6 1.449(2) . ?
C2 C3 1.396(2) . ?
C2A C3A 1.400(2) . ?
C3A C4A 1.399(2) . ?
C3 C4 1.403(2) . ?
C4 C5 1.501(2) . ?
C4A C5A 1.509(2) . ?
C6 C7 1.407(2) . ?
C6 C11 1.407(2) . ?
C6A C7A 1.403(2) . ?
C6A C11A 1.406(2) . ?
C7A C8A 1.396(3) . ?
C7A C15A 1.519(3) . ?
C7 C8 1.395(2) . ?
C7 C15 1.521(2) . ?
C8 C9 1.381(3) . ?
C8A C9A 1.378(3) . ?
C9A C10A 1.377(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.394(2) . ?
C10A C11A 1.395(2) . ?
C11 C12 1.522(2) . ?
C11A C12A 1.518(2) . ?
C12A C13A 1.532(3) . ?
C12A C14A 1.541(3) . ?
C12 C13 1.522(3) . ?
C12 C14 1.523(2) . ?
C15A C17A 1.528(3) . ?
C15A C16A 1.538(3) . ?
C15 C16 1.533(3) . ?
C15 C17 1.534(3) . ?
C18 C23 1.402(2) . ?
C18 C19 1.404(2) . ?
C18A C23A 1.407(2) . ?
C18A C19A 1.407(2) . ?
C19A C20A 1.399(2) . ?
C19A C27A 1.519(2) . ?
C19 C20 1.396(3) . ?
C19 C27 1.521(2) . ?
C20 C21 1.378(3) . ?
C20A C21A 1.381(3) . ?
C21 C22 1.385(3) . ?
C21A C22A 1.379(3) . ?
C22 C23 1.393(2) . ?
C22A C23A 1.396(2) . ?
C23 C24 1.522(2) . ?
C23A C24A 1.523(2) . ?
C24 C26 1.530(3) . ?
C24 C25 1.531(3) . ?
C24A C26A 1.533(3) . ?
C24A C25A 1.535(3) . ?
C27 C29 1.534(3) . ?
C27 C28 1.535(3) . ?
C27A C28A 1.529(3) . ?
C27A C29A 1.536(3) . ?
C30 C31 1.502(3) . ?
C31 C36 1.393(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.381(3) . ?
