#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300673.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_4300673
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            'C30 H45 Ga N2'
_chemical_formula_weight         503.40
_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                 91.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.957(2)
_cell_length_b                   9.664(2)
_cell_length_c                   33.123(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2866.2(10)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.167
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300673
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 0.03476(2) 0.90657(2) 0.363799(6) 0.01713(9) Uani 1 1 d . . .
H1 H -0.116(2) 0.864(2) 0.3316(6) 0.021 Uiso 1 1 d . . .
N1 N 0.21727(17) 0.92222(15) 0.33224(4) 0.0182(3) Uani 1 1 d . . .
C1 C 0.2918(2) 0.8088(2) 0.32186(5) 0.0199(4) Uani 1 1 d . . .
N2 N 0.10090(16) 0.73684(16) 0.39232(4) 0.0164(3) Uani 1 1 d . . .
C2 C 0.2697(2) 0.6796(2) 0.33966(6) 0.0194(4) Uani 1 1 d . . .
C3 C 0.1907(2) 0.64784(19) 0.37459(5) 0.0181(4) Uani 1 1 d . . .
C4 C 0.4073(2) 0.8177(2) 0.28945(6) 0.0286(5) Uani 1 1 d . . .
H4A H 0.3612 0.8558 0.2647 0.043 Uiso 1 1 calc R . .
H4B H 0.4464 0.7251 0.2840 0.043 Uiso 1 1 calc R . .
H4C H 0.4892 0.8781 0.2987 0.043 Uiso 1 1 calc R . .
C5 C 0.2134(2) 0.5043(2) 0.39158(6) 0.0257(4) Uani 1 1 d . . .
H5A H 0.1605 0.4960 0.4170 0.038 Uiso 1 1 calc R . .
H5B H 0.3202 0.4879 0.3965 0.038 Uiso 1 1 calc R . .
H5C H 0.1740 0.4359 0.3722 0.038 Uiso 1 1 calc R . .
C6 C 0.0138(2) 1.0644(2) 0.40015(6) 0.0266(5) Uani 1 1 d . . .
H6A H 0.0853 1.0554 0.4229 0.040 Uiso 0.50 1 calc PR . .
H6B H -0.0879 1.0667 0.4103 0.040 Uiso 0.50 1 calc PR . .
H6C H 0.0337 1.1502 0.3855 0.040 Uiso 0.50 1 calc PR . .
H6D H -0.0646 1.1261 0.3896 0.040 Uiso 0.50 1 calc PR . .
H6E H 0.1087 1.1149 0.4021 0.040 Uiso 0.50 1 calc PR . .
H6F H -0.0130 1.0313 0.4270 0.040 Uiso 0.50 1 calc PR . .
C11 C 0.2619(2) 1.0561(2) 0.31742(6) 0.0207(4) Uani 1 1 d . . .
C12 C 0.1884(2) 1.1122(2) 0.28317(6) 0.0260(5) Uani 1 1 d . . .
C13 C 0.2335(3) 1.2425(2) 0.26982(6) 0.0308(5) Uani 1 1 d . . .
H13A H 0.1858 1.2819 0.2466 0.037 Uiso 1 1 calc R . .
C14 C 0.3456(2) 1.3148(2) 0.28965(6) 0.0298(5) Uani 1 1 d . . .
H14A H 0.3757 1.4026 0.2798 0.036 Uiso 1 1 calc R . .
C15 C 0.4141(2) 1.2598(2) 0.32373(6) 0.0284(5) Uani 1 1 d . . .
H15A H 0.4904 1.3111 0.3374 0.034 Uiso 1 1 calc R . .
C16 C 0.3737(2) 1.1302(2) 0.33851(6) 0.0249(4) Uani 1 1 d . . .
C21 C 0.0297(2) 0.70595(19) 0.43000(5) 0.0187(4) Uani 1 1 d . . .
C22 C 0.0961(2) 0.7539(2) 0.46628(6) 0.0223(4) Uani 1 1 d . . .
C23 C 0.0205(2) 0.7315(2) 0.50186(6) 0.0285(5) Uani 1 1 d . . .
H23A H 0.0641 0.7620 0.5267 0.034 Uiso 1 1 calc R . .
C24 C -0.1165(2) 0.6660(2) 0.50184(6) 0.0305(5) Uani 1 1 d . . .
H24A H -0.1667 0.6526 0.5265 0.037 Uiso 1 1 calc R . .
C25 C -0.1803(2) 0.6200(2) 0.46603(6) 0.0277(5) Uani 1 1 d . . .
H25A H -0.2746 0.5752 0.4663 0.033 Uiso 1 1 calc R . .
C26 C -0.1090(2) 0.6380(2) 0.42937(6) 0.0213(4) Uani 1 1 d . . .
C121 C 0.0613(3) 1.0369(2) 0.26108(6) 0.0317(5) Uani 1 1 d . . .
H12A H 0.0522 0.9428 0.2733 0.038 Uiso 1 1 calc R . .
C122 C 0.0914(3) 1.0185(3) 0.21604(7) 0.0505(7) Uani 1 1 d . . .
H12B H 0.1880 0.9727 0.2129 0.076 Uiso 1 1 calc R . .
H12C H 0.0931 1.1093 0.2029 0.076 Uiso 1 1 calc R . .
H12D H 0.0123 0.9617 0.2035 0.076 Uiso 1 1 calc R . .
C123 C -0.0872(3) 1.1134(2) 0.26679(8) 0.0414(6) Uani 1 1 d . . .
H12E H -0.1053 1.1237 0.2957 0.062 Uiso 1 1 calc R . .
H12F H -0.1688 1.0601 0.2541 0.062 Uiso 1 1 calc R . .
H12G H -0.0823 1.2050 0.2542 0.062 Uiso 1 1 calc R . .
C161 C 0.4516(2) 1.0742(2) 0.37640(7) 0.0338(5) Uani 1 1 d . . .
H16A H 0.4042 0.9835 0.3831 0.041 Uiso 1 1 calc R . .
C162 C 0.4330(3) 1.1707(3) 0.41260(7) 0.0388(6) Uani 1 1 d . . .
H16B H 0.3265 1.1868 0.4168 0.058 Uiso 1 1 calc R . .
H16C H 0.4825 1.2591 0.4073 0.058 Uiso 1 1 calc R . .
H16D H 0.4782 1.1281 0.4368 0.058 Uiso 1 1 calc R . .
C163 C 0.6175(3) 1.0480(3) 0.36986(9) 0.0500(7) Uani 1 1 d . . .
H16E H 0.6289 0.9846 0.3471 0.075 Uiso 1 1 calc R . .
H16F H 0.6627 1.0068 0.3943 0.075 Uiso 1 1 calc R . .
H16G H 0.6673 1.1359 0.3641 0.075 Uiso 1 1 calc R . .
C221 C 0.2471(2) 0.8259(2) 0.46719(6) 0.0287(5) Uani 1 1 d . . .
H22A H 0.2643 0.8637 0.4396 0.034 Uiso 1 1 calc R . .
C222 C 0.2551(3) 0.9466(2) 0.49694(7) 0.0363(5) Uani 1 1 d . . .
H22B H 0.1714 1.0098 0.4915 0.054 Uiso 1 1 calc R . .
H22C H 0.3495 0.9964 0.4938 0.054 Uiso 1 1 calc R . .
H22D H 0.2496 0.9112 0.5246 0.054 Uiso 1 1 calc R . .
C223 C 0.3727(3) 0.7228(3) 0.47717(8) 0.0453(6) Uani 1 1 d . . .
H22E H 0.3689 0.6466 0.4577 0.068 Uiso 1 1 calc R . .
H22F H 0.3602 0.6862 0.5045 0.068 Uiso 1 1 calc R . .
H22G H 0.4694 0.7698 0.4758 0.068 Uiso 1 1 calc R . .
C261 C -0.1813(2) 0.5816(2) 0.39081(6) 0.0258(5) Uani 1 1 d . . .
H26A H -0.1152 0.6058 0.3680 0.031 Uiso 1 1 calc R . .
C262 C -0.3349(2) 0.6456(3) 0.38177(8) 0.0429(6) Uani 1 1 d . . .
H26B H -0.3257 0.7466 0.3807 0.064 Uiso 1 1 calc R . .
H26C H -0.4035 0.6201 0.4031 0.064 Uiso 1 1 calc R . .
H26D H -0.3739 0.6113 0.3557 0.064 Uiso 1 1 calc R . .
C263 C -0.1943(3) 0.4237(2) 0.39231(7) 0.0387(6) Uani 1 1 d . . .
H26E H -0.0959 0.3835 0.3985 0.058 Uiso 1 1 calc R . .
H26F H -0.2313 0.3893 0.3661 0.058 Uiso 1 1 calc R . .
H26G H -0.2640 0.3972 0.4133 0.058 Uiso 1 1 calc R . .
H2A H 0.323(2) 0.608(2) 0.3293(6) 0.015(5) Uiso 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
Ga1 H1 1.751(19) . y
Ga1 C6 1.955(2) . y
Ga1 N1 1.9680(16) . y
Ga1 N2 1.9764(15) . y
N1 C1 1.333(2) . y
N1 C11 1.444(2) . ?
C1 C2 1.397(3) . y
C1 C4 1.512(3) . ?
N2 C3 1.325(2) . y
N2 C21 1.447(2) . ?
C2 C3 1.405(3) . y
C3 C5 1.508(3) . ?
C11 C16 1.403(3) . ?
C11 C12 1.406(3) . ?
C12 C13 1.397(3) . ?
C12 C121 1.523(3) . ?
C13 C14 1.377(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.397(3) . ?
C16 C161 1.520(3) . ?
C21 C26 1.405(3) . ?
C21 C22 1.406(3) . ?
C22 C23 1.391(3) . ?
C22 C221 1.521(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.397(3) . ?
C26 C261 1.519(3) . ?
C121 C122 1.533(3) . ?
C121 C123 1.538(3) . ?
C161 C163 1.528(3) . ?
C161 C162 1.532(3) . ?
C221 C222 1.528(3) . ?
C221 C223 1.533(3) . ?
C261 C262 1.531(3) . ?
C261 C263 1.532(3) . ?
