#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300669.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_4300669
loop_
_publ_author_name
'Singh, Sanjay'
'Ahn, Hans-Jürgen'
'Stasch, Andreas'
'Jancik, Vojtech'
'Roesky, Herbert W.'
'Pal, Aritra'
'Biadene, Mariana'
'Herbst-Irmer, Regine'
'Noltemeyer, Mathias'
'Schmidt, Hans-Georg'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0517826
_journal_year                    2006
_chemical_formula_sum            'C29 H41 Br2 Ga N2'
_chemical_formula_weight         647.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.685(2)
_cell_length_b                   19.729(2)
_cell_length_c                   13.321(2)
_cell_measurement_temperature    133(2)
_cell_volume                     2958.9(7)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.453
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.36775(3) 0.083581(16) 0.20840(2) 0.01619(12) Uani 1 1 d . . .
Br1 Br 0.25942(3) 0.135144(17) 0.03744(2) 0.02731(12) Uani 1 1 d . . .
Br2 Br 0.33149(3) -0.032548(15) 0.20061(3) 0.02630(12) Uani 1 1 d . . .
N1 N 0.5373(2) 0.09536(13) 0.27538(19) 0.0169(5) Uani 1 1 d . . .
N2 N 0.3385(2) 0.12090(12) 0.3253(2) 0.0181(5) Uani 1 1 d . . .
C1 C 0.5965(3) 0.09371(15) 0.3882(2) 0.0204(6) Uani 1 1 d . . .
C2 C 0.5405(3) 0.09342(16) 0.4583(2) 0.0220(7) Uani 1 1 d . . .
H2A H 0.5885 0.0790 0.5339 0.026 Uiso 1 1 calc R . .
C3 C 0.4242(3) 0.11149(15) 0.4316(2) 0.0204(6) Uani 1 1 d . . .
C4 C 0.7298(3) 0.09289(19) 0.4468(3) 0.0273(7) Uani 1 1 d . . .
H4A H 0.7594 0.1229 0.4067 0.041 Uiso 1 1 calc R . .
H4B H 0.7579 0.0466 0.4470 0.041 Uiso 1 1 calc R . .
H4C H 0.7590 0.1087 0.5248 0.041 Uiso 1 1 calc R . .
C5 C 0.3951(3) 0.12251(19) 0.5280(3) 0.0285(8) Uani 1 1 d . . .
H5A H 0.3206 0.0993 0.5117 0.043 Uiso 1 1 calc R . .
H5B H 0.3864 0.1711 0.5372 0.043 Uiso 1 1 calc R . .
H5C H 0.4593 0.1043 0.5979 0.043 Uiso 1 1 calc R . .
C11 C 0.6019(3) 0.09806(16) 0.2089(2) 0.0183(6) Uani 1 1 d . . .
C12 C 0.6528(3) 0.03874(16) 0.1916(2) 0.0200(6) Uani 1 1 d . . .
C13 C 0.7148(3) 0.04394(17) 0.1279(2) 0.0221(7) Uani 1 1 d . . .
H13A H 0.7503 0.0046 0.1153 0.026 Uiso 1 1 calc R . .
C14 C 0.7254(3) 0.10516(18) 0.0832(3) 0.0248(7) Uani 1 1 d . . .
H14A H 0.7684 0.1077 0.0408 0.030 Uiso 1 1 calc R . .
C15 C 0.6736(3) 0.16299(17) 0.1001(2) 0.0249(7) Uani 1 1 d . . .
H15A H 0.6817 0.2049 0.0691 0.030 Uiso 1 1 calc R . .
C16 C 0.6098(3) 0.16079(16) 0.1618(2) 0.0195(6) Uani 1 1 d . . .
C121 C 0.6433(3) -0.03083(15) 0.2362(3) 0.0222(7) Uani 1 1 d . . .
H12A H 0.6034 -0.0252 0.2852 0.027 Uiso 1 1 calc R . .
C122 C 0.5661(3) -0.07778(18) 0.1376(3) 0.0303(8) Uani 1 1 d . . .
H12B H 0.4899 -0.0557 0.0904 0.045 Uiso 1 1 calc R . .
H12C H 0.5522 -0.1204 0.1675 0.045 Uiso 1 1 calc R . .
H12D H 0.6069 -0.0872 0.0921 0.045 Uiso 1 1 calc R . .
C123 C 0.7649(3) -0.06355(19) 0.3075(3) 0.0317(8) Uani 1 1 d . . .
H12E H 0.8148 -0.0326 0.3685 0.048 Uiso 1 1 calc R . .
H12F H 0.8030 -0.0729 0.2596 0.048 Uiso 1 1 calc R . .
H12G H 0.7545 -0.1061 0.3400 0.048 Uiso 1 1 calc R . .
C161 C 0.5567(3) 0.22563(16) 0.1809(3) 0.0238(7) Uani 1 1 d . . .
H16A H 0.4891 0.2126 0.1958 0.029 Uiso 1 1 calc R . .
C162 C 0.5074(4) 0.27260(19) 0.0773(3) 0.0345(8) Uani 1 1 d . . .
H16B H 0.4494 0.2478 0.0111 0.052 Uiso 1 1 calc R . .
H16C H 0.5726 0.2882 0.0629 0.052 Uiso 1 1 calc R . .
H16D H 0.4689 0.3118 0.0917 0.052 Uiso 1 1 calc R . .
C163 C 0.6480(4) 0.2632(2) 0.2854(3) 0.0417(10) Uani 1 1 d . . .
H16E H 0.6708 0.2346 0.3524 0.063 Uiso 1 1 calc R . .
H16F H 0.6131 0.3055 0.2949 0.063 Uiso 1 1 calc R . .
H16G H 0.7184 0.2734 0.2757 0.063 Uiso 1 1 calc R . .
C21 C 0.2336(3) 0.15920(16) 0.3070(2) 0.0198(6) Uani 1 1 d . . .
C22 C 0.2427(3) 0.23080(16) 0.3121(2) 0.0225(7) Uani 1 1 d . . .
C23 C 0.1429(3) 0.26814(19) 0.2986(3) 0.0303(8) Uani 1 1 d . . .
H23A H 0.1474 0.3162 0.3030 0.036 Uiso 1 1 calc R . .
C24 C 0.0387(3) 0.23632(19) 0.2789(3) 0.0322(8) Uani 1 1 d . . .
H24A H -0.0278 0.2624 0.2708 0.039 Uiso 1 1 calc R . .
C25 C 0.0307(3) 0.16633(18) 0.2711(3) 0.0292(8) Uani 1 1 d . . .
H25A H -0.0424 0.1452 0.2559 0.035 Uiso 1 1 calc R . .
C26 C 0.1263(3) 0.12612(17) 0.2849(2) 0.0231(7) Uani 1 1 d . . .
C221 C 0.3546(3) 0.26833(16) 0.3292(3) 0.0266(7) Uani 1 1 d . . .
H22A H 0.4148 0.2338 0.3347 0.032 Uiso 1 1 calc R . .
C222 C 0.4083(4) 0.3104(2) 0.4375(3) 0.0379(9) Uani 1 1 d . . .
H22B H 0.4261 0.2809 0.5025 0.057 Uiso 1 1 calc R . .
H22C H 0.3516 0.3454 0.4332 0.057 Uiso 1 1 calc R . .
H22D H 0.4817 0.3319 0.4462 0.057 Uiso 1 1 calc R . .
C223 C 0.3280(4) 0.31349(19) 0.2268(3) 0.0365(8) Uani 1 1 d . . .
H22E H 0.2993 0.2854 0.1585 0.055 Uiso 1 1 calc R . .
H22F H 0.4006 0.3371 0.2382 0.055 Uiso 1 1 calc R . .
H22G H 0.2671 0.3468 0.2181 0.055 Uiso 1 1 calc R . .
C261 C 0.1132(3) 0.05010(17) 0.2748(3) 0.0260(7) Uani 1 1 d . . .
H26A H 0.1943 0.0297 0.3063 0.031 Uiso 1 1 calc R . .
C262 C 0.0434(3) 0.02862(18) 0.1505(3) 0.0318(8) Uani 1 1 d . . .
H26B H 0.0831 0.0461 0.1079 0.048 Uiso 1 1 calc R . .
H26C H -0.0374 0.0470 0.1187 0.048 Uiso 1 1 calc R . .
H26D H 0.0398 -0.0210 0.1457 0.048 Uiso 1 1 calc R . .
C263 C 0.0512(3) 0.0219(2) 0.3420(3) 0.0352(8) Uani 1 1 d . . .
H26E H 0.0935 0.0374 0.4206 0.053 Uiso 1 1 calc R . .
H26F H 0.0517 -0.0277 0.3400 0.053 Uiso 1 1 calc R . .
H26G H -0.0310 0.0382 0.3081 0.053 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 N2 1.908(2) . ?
Ga1 N1 1.925(3) . ?
Ga1 Br1 2.2861(6) . ?
Ga1 Br2 2.3297(5) . ?
N1 C1 1.336(4) . ?
N1 C11 1.459(4) . ?
N2 C3 1.343(4) . ?
N2 C21 1.449(4) . ?
C1 C2 1.409(5) . ?
C1 C4 1.500(4) . ?
C2 C3 1.396(5) . ?
C3 C5 1.507(4) . ?
C11 C12 1.406(4) . ?
C11 C16 1.412(4) . ?
C12 C13 1.401(4) . ?
C12 C121 1.523(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.395(5) . ?
C16 C161 1.520(4) . ?
C121 C123 1.532(5) . ?
C121 C122 1.535(4) . ?
C161 C163 1.530(5) . ?
C161 C162 1.536(5) . ?
C21 C26 1.414(5) . ?
C21 C22 1.417(4) . ?
C22 C23 1.403(5) . ?
C22 C221 1.522(5) . ?
C23 C24 1.375(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.388(5) . ?
C26 C261 1.508(5) . ?
C221 C222 1.526(5) . ?
C221 C223 1.532(5) . ?
C261 C262 1.534(5) . ?
C261 C263 1.542(5) . ?
