#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061756.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_4061756
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050623r
_journal_year                    2005
_chemical_formula_sum            'C46 H58 Ga2 N4'
_chemical_formula_weight         806.40
_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                 92.708(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.694(5)
_cell_length_b                   11.968(3)
_cell_length_c                   19.582(4)
_cell_measurement_temperature    295(2)
_cell_volume                     4376.3(17)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.224
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061756
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 0.71455(3) 0.49558(5) 0.83688(3) 0.0444(2) Uani 1 1 d . . .
Ga2 Ga 0.79418(3) 0.21529(5) 0.85364(3) 0.0461(2) Uani 1 1 d . . .
N1 N 0.6692(2) 0.3433(3) 0.8235(2) 0.0430(11) Uani 1 1 d . . .
N2 N 0.6945(2) 0.2668(3) 0.8736(2) 0.0406(11) Uani 1 1 d . . .
C1 C 0.5991(3) 0.3191(4) 0.8075(3) 0.0466(15) Uani 1 1 d . . .
C2 C 0.5800(3) 0.2309(5) 0.8469(3) 0.0525(17) Uani 1 1 d . . .
C3 C 0.6384(3) 0.1979(4) 0.8874(3) 0.0439(14) Uani 1 1 d . . .
C4 C 0.5520(3) 0.3796(5) 0.7532(3) 0.0579(17) Uani 1 1 d . . .
C5 C 0.4827(4) 0.3141(6) 0.7422(4) 0.105(3) Uani 1 1 d . . .
H5A H 0.4582 0.3115 0.7842 0.126 Uiso 1 1 calc R . .
H5B H 0.4934 0.2395 0.7279 0.126 Uiso 1 1 calc R . .
H5C H 0.4528 0.3501 0.7076 0.126 Uiso 1 1 calc R . .
C6 C 0.5905(4) 0.3830(6) 0.6858(3) 0.089(2) Uani 1 1 d . . .
H6A H 0.6038 0.3086 0.6733 0.107 Uiso 1 1 calc R . .
H6B H 0.6326 0.4286 0.6914 0.107 Uiso 1 1 calc R . .
H6C H 0.5590 0.4140 0.6506 0.107 Uiso 1 1 calc R . .
C7 C 0.5330(3) 0.4948(5) 0.7786(3) 0.077(2) Uani 1 1 d . . .
H7A H 0.4975 0.5276 0.7477 0.093 Uiso 1 1 calc R . .
H7B H 0.5751 0.5409 0.7808 0.093 Uiso 1 1 calc R . .
H7C H 0.5143 0.4889 0.8233 0.093 Uiso 1 1 calc R . .
C8 C 0.6425(3) 0.1062(5) 0.9406(3) 0.0530(16) Uani 1 1 d . . .
C9 C 0.6734(4) 0.1514(6) 1.0093(3) 0.080(2) Uani 1 1 d . . .
H9A H 0.7212 0.1784 1.0038 0.096 Uiso 1 1 calc R . .
H9B H 0.6745 0.0927 1.0427 0.096 Uiso 1 1 calc R . .
H9C H 0.6439 0.2115 1.0243 0.096 Uiso 1 1 calc R . .
C10 C 0.6849(4) 0.0048(5) 0.9173(3) 0.080(2) Uani 1 1 d . . .
H10A H 0.6706 -0.0129 0.8708 0.096 Uiso 1 1 calc R . .
H10B H 0.6754 -0.0579 0.9461 0.096 Uiso 1 1 calc R . .
H10C H 0.7351 0.0217 0.9204 0.096 Uiso 1 1 calc R . .
C11 C 0.5655(3) 0.0657(6) 0.9518(3) 0.083(2) Uani 1 1 d . . .
H11A H 0.5372 0.1272 0.9668 0.099 Uiso 1 1 calc R . .
H11B H 0.5666 0.0080 0.9858 0.099 Uiso 1 1 calc R . .
H11C H 0.5447 0.0369 0.9096 0.099 Uiso 1 1 calc R . .
N3 N 0.8148(2) 0.4540(4) 0.8688(2) 0.0426(12) Uani 1 1 d . . .
N4 N 0.8440(2) 0.3618(4) 0.8358(2) 0.0452(12) Uani 1 1 d . . .
C12 C 0.8699(3) 0.5239(5) 0.8873(3) 0.0499(16) Uani 1 1 d . . .
C13 C 0.9314(4) 0.4767(6) 0.8670(3) 0.0562(18) Uani 1 1 d . . .
C14 C 0.9160(3) 0.3770(5) 0.8349(3) 0.0466(15) Uani 1 1 d . . .
C15 C 0.8616(3) 0.6315(6) 0.9267(3) 0.0651(19) Uani 1 1 d . . .
C16 C 0.8260(4) 0.6086(6) 0.9940(3) 0.084(2) Uani 1 1 d . . .
H16A H 0.7800 0.5749 0.9847 0.101 Uiso 1 1 calc R . .
H16B H 0.8202 0.6776 1.0181 0.101 Uiso 1 1 calc R . .
H16C H 0.8555 0.5589 1.0216 0.101 Uiso 1 1 calc R . .
C17 C 0.8201(4) 0.7206(5) 0.8856(4) 0.082(2) Uani 1 1 d . . .
H17A H 0.8467 0.7420 0.8469 0.098 Uiso 1 1 calc R . .
H17B H 0.8130 0.7847 0.9140 0.098 Uiso 1 1 calc R . .
H17C H 0.7744 0.6911 0.8700 0.098 Uiso 1 1 calc R . .
C18 C 0.9372(4) 0.6796(6) 0.9441(4) 0.101(3) Uani 1 1 d . . .
H18A H 0.9651 0.6256 0.9700 0.121 Uiso 1 1 calc R . .
H18B H 0.9331 0.7466 0.9705 0.121 Uiso 1 1 calc R . .
H18C H 0.9603 0.6964 0.9025 0.121 Uiso 1 1 calc R . .
C19 C 0.9701(3) 0.3013(5) 0.8031(3) 0.0571(17) Uani 1 1 d . . .
C20 C 1.0206(5) 0.3704(7) 0.7651(5) 0.181(6) Uani 1 1 d . . .
H20A H 1.0504 0.3227 0.7392 0.217 Uiso 1 1 calc R . .
H20B H 1.0499 0.4135 0.7968 0.217 Uiso 1 1 calc R . .
H20C H 0.9941 0.4198 0.7347 0.217 Uiso 1 1 calc R . .
C21 C 0.9405(4) 0.2216(10) 0.7567(6) 0.215(7) Uani 1 1 d . . .
H21A H 0.9783 0.1869 0.7327 0.258 Uiso 1 1 calc R . .
H21B H 0.9079 0.2580 0.7246 0.258 Uiso 1 1 calc R . .
H21C H 0.9154 0.1658 0.7814 0.258 Uiso 1 1 calc R . .
C22 C 1.0153(6) 0.2456(11) 0.8574(5) 0.240(8) Uani 1 1 d . . .
H22A H 0.9916 0.1793 0.8722 0.288 Uiso 1 1 calc R . .
H22B H 1.0228 0.2956 0.8954 0.288 Uiso 1 1 calc R . .
H22C H 1.0606 0.2260 0.8397 0.288 Uiso 1 1 calc R . .
C23 C 0.6576(3) 0.5583(5) 0.9112(3) 0.0468(15) Uani 1 1 d . . .
C24 C 0.6383(3) 0.4894(5) 0.9632(3) 0.0623(18) Uani 1 1 d . . .
H24 H 0.6548 0.4160 0.9645 0.075 Uiso 1 1 calc R . .
C25 C 0.5946(4) 0.5267(7) 1.0140(3) 0.082(2) Uani 1 1 d . . .
H25 H 0.5820 0.4780 1.0484 0.098 Uiso 1 1 calc R . .
C26 C 0.5697(4) 0.6343(8) 1.0139(4) 0.088(2) Uani 1 1 d . . .
H26 H 0.5412 0.6599 1.0483 0.105 Uiso 1 1 calc R . .
C27 C 0.5883(4) 0.7029(6) 0.9615(4) 0.082(2) Uani 1 1 d . . .
H27 H 0.5714 0.7760 0.9603 0.099 Uiso 1 1 calc R . .
C28 C 0.6310(4) 0.6670(5) 0.9110(3) 0.0676(19) Uani 1 1 d . . .
H28 H 0.6425 0.7158 0.8762 0.081 Uiso 1 1 calc R . .
C29 C 0.7264(3) 0.5682(5) 0.7483(3) 0.0522(16) Uani 1 1 d . . .
C30 C 0.7737(4) 0.5273(6) 0.7035(4) 0.084(2) Uani 1 1 d . . .
H30 H 0.8044 0.4698 0.7177 0.100 Uiso 1 1 calc R . .
C31 C 0.7778(5) 0.5681(8) 0.6379(4) 0.108(3) Uani 1 1 d . . .
H31 H 0.8099 0.5364 0.6086 0.130 Uiso 1 1 calc R . .
C32 C 0.7358(5) 0.6529(7) 0.6158(4) 0.098(3) Uani 1 1 d . . .
H32 H 0.7388 0.6799 0.5715 0.118 Uiso 1 1 calc R . .
C33 C 0.6890(4) 0.6990(6) 0.6587(4) 0.089(2) Uani 1 1 d . . .
H33 H 0.6597 0.7581 0.6442 0.107 Uiso 1 1 calc R . .
C34 C 0.6853(4) 0.6572(6) 0.7243(4) 0.072(2) Uani 1 1 d . . .
H34 H 0.6537 0.6904 0.7535 0.087 Uiso 1 1 calc R . .
C35 C 0.7769(3) 0.1259(5) 0.7711(3) 0.0540(16) Uani 1 1 d . . .
C36 C 0.7917(4) 0.0130(6) 0.7672(3) 0.078(2) Uani 1 1 d . . .
H36 H 0.8127 -0.0228 0.8053 0.093 Uiso 1 1 calc R . .
C37 C 0.7761(5) -0.0487(7) 0.7084(4) 0.099(3) Uani 1 1 d . . .
H37 H 0.7861 -0.1248 0.7082 0.118 Uiso 1 1 calc R . .
C38 C 0.7473(5) -0.0011(8) 0.6526(4) 0.105(3) Uani 1 1 d . . .
H38 H 0.7379 -0.0437 0.6135 0.126 Uiso 1 1 calc R . .
C39 C 0.7310(5) 0.1118(8) 0.6521(4) 0.107(3) Uani 1 1 d . . .
H39 H 0.7100 0.1460 0.6136 0.128 Uiso 1 1 calc R . .
C40 C 0.7474(4) 0.1723(6) 0.7116(4) 0.085(2) Uani 1 1 d . . .
H40 H 0.7379 0.2486 0.7112 0.102 Uiso 1 1 calc R . .
C41 C 0.8484(3) 0.1668(5) 0.9374(3) 0.0545(16) Uani 1 1 d . . .
C42 C 0.8551(4) 0.2425(6) 0.9903(3) 0.075(2) Uani 1 1 d . . .
H42 H 0.8351 0.3133 0.9846 0.090 Uiso 1 1 calc R . .
C43 C 0.8910(4) 0.2157(9) 1.0523(4) 0.106(3) Uani 1 1 d . . .
H43 H 0.8958 0.2681 1.0872 0.127 Uiso 1 1 calc R . .
C44 C 0.9189(5) 0.1106(10) 1.0604(5) 0.117(4) Uani 1 1 d . . .
H44 H 0.9429 0.0916 1.1015 0.141 Uiso 1 1 calc R . .
C45 C 0.9124(5) 0.0341(9) 1.0098(5) 0.114(3) Uani 1 1 d . . .
H45 H 0.9318 -0.0370 1.0154 0.137 Uiso 1 1 calc R . .
C46 C 0.8756(4) 0.0649(6) 0.9488(4) 0.078(2) Uani 1 1 d . . .
H46 H 0.8698 0.0116 0.9145 0.093 Uiso 1 1 calc R . .
H2 H 0.537(3) 0.194(4) 0.850(3) 0.061(19) Uiso 1 1 d . . .
H13 H 0.973(3) 0.505(5) 0.880(3) 0.08(2) 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 C29 1.962(6) . ?
Ga1 C23 1.990(6) . ?
Ga1 N3 2.009(4) . ?
Ga1 N1 2.022(4) . ?
Ga2 C35 1.953(6) . ?
Ga2 C41 1.974(6) . ?
Ga2 N2 2.018(4) . ?
Ga2 N4 2.023(4) . ?
N1 C1 1.364(6) . ?
N1 N2 1.407(5) . ?
N2 C3 1.371(6) . ?
C1 C2 1.365(7) . ?
C1 C4 1.530(7) . ?
C2 C3 1.376(8) . ?
C3 C8 1.513(7) . ?
C4 C7 1.513(8) . ?
C4 C5 1.521(8) . ?
C4 C6 1.533(8) . ?
C8 C10 1.530(8) . ?
C8 C9 1.537(7) . ?
C8 C11 1.545(8) . ?
N3 C12 1.363(6) . ?
N3 N4 1.402(6) . ?
N4 C14 1.360(6) . ?
C12 C13 1.358(8) . ?
C12 C15 1.513(8) . ?
C13 C14 1.373(8) . ?
C14 C19 1.514(8) . ?
C15 C16 1.529(8) . ?
C15 C17 1.526(8) . ?
C15 C18 1.550(8) . ?
C19 C21 1.411(9) . ?
C19 C20 1.481(9) . ?
C19 C22 1.484(10) . ?
C23 C24 1.372(7) . ?
C23 C28 1.393(8) . ?
C24 C25 1.390(8) . ?
C25 C26 1.368(9) . ?
C26 C27 1.372(9) . ?
C27 C28 1.370(8) . ?
C29 C30 1.365(8) . ?
C29 C34 1.383(8) . ?
C30 C31 1.379(9) . ?
C31 C32 1.341(10) . ?
C32 C33 1.359(10) . ?
C33 C34 1.382(8) . ?
C35 C40 1.382(8) . ?
C35 C36 1.383(8) . ?
C36 C37 1.387(9) . ?
C37 C38 1.324(10) . ?
C38 C39 1.385(10) . ?
C39 C40 1.393(9) . ?
C41 C46 1.337(8) . ?
C41 C42 1.378(8) . ?
C42 C43 1.396(9) . ?
C43 C44 1.368(12) . ?
C44 C45 1.350(12) . ?
C45 C46 1.399(10) . ?
