#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101099.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_4101099
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C37 H56 Ga N3'
_chemical_formula_weight         612.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.00(3)
_cell_angle_beta                 95.17(3)
_cell_angle_gamma                97.82(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6735(19)
_cell_length_b                   10.597(2)
_cell_length_c                   17.818(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1714.1(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.187
_cod_database_code               4101099
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
Ga1 Ga 0.52366(3) 0.33069(3) 0.303595(17) 0.02744(10) Uani 1 1 d . . .
N1 N 0.32502(19) 0.26413(18) 0.32859(11) 0.0173(4) Uani 1 1 d . . .
C1 C 0.2567(2) 0.2931(2) 0.26783(13) 0.0178(5) Uani 1 1 d . . .
N2 N 0.35063(19) 0.34835(18) 0.22997(11) 0.0179(4) Uani 1 1 d . . .
C2 C 0.2775(2) 0.2686(2) 0.40242(13) 0.0181(5) Uani 1 1 d . . .
N3 N 0.11318(19) 0.26842(18) 0.24709(11) 0.0188(4) Uani 1 1 d . . .
C3 C 0.2478(2) 0.3893(2) 0.45307(13) 0.0186(5) Uani 1 1 d . . .
C4 C 0.2171(2) 0.3918(2) 0.52859(14) 0.0233(5) Uani 1 1 d . . .
H4 H 0.1975 0.4720 0.5636 0.028 Uiso 1 1 calc R . .
C5 C 0.2147(3) 0.2800(3) 0.55323(15) 0.0303(6) Uani 1 1 d . . .
H5 H 0.1922 0.2835 0.6045 0.036 Uiso 1 1 calc R . .
C6 C 0.2449(3) 0.1625(3) 0.50366(15) 0.0272(6) Uani 1 1 d . . .
H6 H 0.2432 0.0860 0.5213 0.033 Uiso 1 1 calc R . .
C7 C 0.2775(2) 0.1553(2) 0.42825(14) 0.0216(5) Uani 1 1 d . . .
C8 C 0.2562(2) 0.5155(2) 0.42825(14) 0.0207(5) Uani 1 1 d . . .
H8 H 0.2270 0.4868 0.3697 0.025 Uiso 1 1 calc R . .
C9 C 0.4060(3) 0.5937(3) 0.44456(17) 0.0328(6) Uani 1 1 d . . .
H9A H 0.4085 0.6688 0.4228 0.049 Uiso 1 1 calc R . .
H9B H 0.4695 0.5345 0.4195 0.049 Uiso 1 1 calc R . .
H9C H 0.4363 0.6280 0.5019 0.049 Uiso 1 1 calc R . .
C10 C 0.1569(3) 0.6078(3) 0.46639(17) 0.0343(7) Uani 1 1 d . . .
H10A H 0.0628 0.5554 0.4607 0.051 Uiso 1 1 calc R . .
H10B H 0.1519 0.6768 0.4402 0.051 Uiso 1 1 calc R . .
H10C H 0.1923 0.6504 0.5228 0.051 Uiso 1 1 calc R . .
C11 C 0.3177(3) 0.0284(2) 0.37493(15) 0.0257(6) Uani 1 1 d . . .
H11 H 0.2896 0.0244 0.3188 0.031 Uiso 1 1 calc R . .
C12 C 0.4770(3) 0.0347(3) 0.38726(18) 0.0372(7) Uani 1 1 d . . .
H12A H 0.5239 0.1141 0.3763 0.056 Uiso 1 1 calc R . .
H12B H 0.5017 -0.0459 0.3512 0.056 Uiso 1 1 calc R . .
H12C H 0.5078 0.0397 0.4421 0.056 Uiso 1 1 calc R . .
C13 C 0.2429(3) -0.0999(2) 0.38657(17) 0.0372(7) Uani 1 1 d . . .
H13A H 0.2749 -0.1025 0.4398 0.056 Uiso 1 1 calc R . .
H13B H 0.2651 -0.1778 0.3470 0.056 Uiso 1 1 calc R . .
H13C H 0.1409 -0.1016 0.3804 0.056 Uiso 1 1 calc R . .
C14 C 0.3377(2) 0.3372(2) 0.14793(13) 0.0205(5) Uani 1 1 d . . .
C15 C 0.3536(3) 0.4559(2) 0.12706(14) 0.0227(5) Uani 1 1 d . . .
C16 C 0.3535(3) 0.4463(3) 0.04751(15) 0.0302(6) Uani 1 1 d . . .
H16 H 0.3648 0.5256 0.0324 0.036 Uiso 1 1 calc R . .
C17 C 0.3374(3) 0.3230(3) -0.01002(15) 0.0358(7) Uani 1 1 d . . .
H17 H 0.3363 0.3181 -0.0642 0.043 Uiso 1 1 calc R . .
C18 C 0.3229(3) 0.2079(3) 0.01095(15) 0.0327(6) Uani 1 1 d . . .
H18 H 0.3120 0.1239 -0.0292 0.039 Uiso 1 1 calc R . .
C19 C 0.3240(3) 0.2111(2) 0.08999(14) 0.0238(5) Uani 1 1 d . . .
C20 C 0.3751(3) 0.5912(2) 0.19113(15) 0.0273(6) Uani 1 1 d . . .
H20 H 0.3194 0.5797 0.2340 0.033 Uiso 1 1 calc R . .
C21 C 0.5298(3) 0.6353(3) 0.22773(17) 0.0378(7) Uani 1 1 d . . .
H21A H 0.5614 0.5653 0.2474 0.057 Uiso 1 1 calc R . .
H21B H 0.5402 0.7185 0.2717 0.057 Uiso 1 1 calc R . .
H21C H 0.5871 0.6502 0.1875 0.057 Uiso 1 1 calc R . .
C22 C 0.3230(3) 0.7007(3) 0.16200(18) 0.0413(7) Uani 1 1 d . . .
H22A H 0.3792 0.7178 0.1218 0.062 Uiso 1 1 calc R . .
H22B H 0.3326 0.7829 0.2067 0.062 Uiso 1 1 calc R . .
H22C H 0.2238 0.6715 0.1388 0.062 Uiso 1 1 calc R . .
C23 C 0.3205(3) 0.0830(2) 0.11220(15) 0.0301(6) Uani 1 1 d . . .
H23 H 0.2805 0.0969 0.1633 0.036 Uiso 1 1 calc R . .
C24 C 0.4702(3) 0.0553(3) 0.12610(18) 0.0418(7) Uani 1 1 d . . .
H24A H 0.5115 0.0396 0.0766 0.063 Uiso 1 1 calc R . .
H24B H 0.4676 -0.0241 0.1439 0.063 Uiso 1 1 calc R . .
H24C H 0.5276 0.1326 0.1667 0.063 Uiso 1 1 calc R . .
C25 C 0.2281(3) -0.0389(3) 0.05072(17) 0.0420(7) Uani 1 1 d . . .
H25A H 0.1361 -0.0162 0.0372 0.063 Uiso 1 1 calc R . .
H25B H 0.2152 -0.1137 0.0727 0.063 Uiso 1 1 calc R . .
H25C H 0.2738 -0.0646 0.0029 0.063 Uiso 1 1 calc R . .
C26 C 0.0296(2) 0.1584(2) 0.26831(14) 0.0225(5) Uani 1 1 d . . .
H26 H 0.1007 0.1179 0.2936 0.027 Uiso 1 1 calc R . .
C27 C -0.0703(3) 0.1991(3) 0.32998(16) 0.0291(6) Uani 1 1 d . . .
H27A H -0.0201 0.2740 0.3760 0.035 Uiso 1 1 calc R . .
H27B H -0.1511 0.2298 0.3066 0.035 Uiso 1 1 calc R . .
C28 C -0.1232(3) 0.0791(3) 0.35704(17) 0.0355(7) Uani 1 1 d . . .
H28A H -0.0427 0.0540 0.3845 0.043 Uiso 1 1 calc R . .
H28B H -0.1905 0.1045 0.3953 0.043 Uiso 1 1 calc R . .
C29 C -0.1952(3) -0.0408(3) 0.28787(18) 0.0405(7) Uani 1 1 d . . .
H29A H -0.2200 -0.1186 0.3070 0.049 Uiso 1 1 calc R . .
H29B H -0.2835 -0.0203 0.2652 0.049 Uiso 1 1 calc R . .
C30 C -0.1008(3) -0.0763(3) 0.22396(17) 0.0417(7) Uani 1 1 d . . .
H30A H -0.1535 -0.1499 0.1781 0.050 Uiso 1 1 calc R . .
H30B H -0.0186 -0.1084 0.2447 0.050 Uiso 1 1 calc R . .
C31 C -0.0496(3) 0.0436(3) 0.19668(16) 0.0350(7) Uani 1 1 d . . .
H31A H -0.1309 0.0727 0.1727 0.042 Uiso 1 1 calc R . .
H31B H 0.0138 0.0181 0.1562 0.042 Uiso 1 1 calc R . .
C32 C 0.0494(2) 0.3545(2) 0.20586(14) 0.0226(5) Uani 1 1 d . . .
H32 H 0.1302 0.4207 0.2018 0.027 Uiso 1 1 calc R . .
C33 C -0.0489(3) 0.4388(3) 0.25293(16) 0.0319(6) Uani 1 1 d . . .
H33A H -0.0041 0.4818 0.3085 0.038 Uiso 1 1 calc R . .
H33B H -0.1381 0.3807 0.2531 0.038 Uiso 1 1 calc R . .
C34 C -0.0797(3) 0.5462(3) 0.21495(18) 0.0408(7) Uani 1 1 d . . .
H34A H -0.1453 0.5992 0.2445 0.049 Uiso 1 1 calc R . .
H34B H 0.0090 0.6078 0.2184 0.049 Uiso 1 1 calc R . .
C35 C -0.1441(4) 0.4839(3) 0.12869(19) 0.0495(8) Uani 1 1 d . . .
H35A H -0.2388 0.4323 0.1257 0.059 Uiso 1 1 calc R . .
H35B H -0.1551 0.5558 0.1046 0.059 Uiso 1 1 calc R . .
C36 C -0.0530(3) 0.3920(3) 0.08225(17) 0.0436(7) Uani 1 1 d . . .
H36A H 0.0369 0.4459 0.0789 0.052 Uiso 1 1 calc R . .
H36B H -0.1017 0.3473 0.0276 0.052 Uiso 1 1 calc R . .
C37 C -0.0220(3) 0.2860(3) 0.12079(15) 0.0338(6) Uani 1 1 d . . .
H37A H 0.0403 0.2298 0.0903 0.041 Uiso 1 1 calc R . .
H37B H -0.1109 0.2272 0.1207 0.041 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 N1 2.0874(19) . ?
Ga1 N2 2.095(2) . ?
N1 C1 1.350(3) . ?
N1 C2 1.422(3) . ?
C1 N2 1.349(3) . ?
C1 N3 1.373(3) . ?
N2 C14 1.424(3) . ?
C2 C7 1.406(3) . ?
C2 C3 1.416(3) . ?
N3 C26 1.487(3) . ?
N3 C32 1.489(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.521(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.385(4) . ?
C6 C7 1.391(3) . ?
C7 C11 1.524(3) . ?
C8 C10 1.525(3) . ?
C8 C9 1.525(3) . ?
C11 C12 1.527(4) . ?
C11 C13 1.529(3) . ?
C14 C15 1.406(3) . ?
C14 C19 1.411(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.523(3) . ?
C16 C17 1.384(4) . ?
C17 C18 1.370(4) . ?
C18 C19 1.398(3) . ?
C19 C23 1.518(3) . ?
C20 C22 1.527(4) . ?
C20 C21 1.530(4) . ?
C23 C24 1.530(4) . ?
C23 C25 1.532(4) . ?
C26 C27 1.534(3) . ?
C26 C31 1.536(3) . ?
C27 C28 1.530(4) . ?
C28 C29 1.518(4) . ?
C29 C30 1.517(4) . ?
C30 C31 1.526(4) . ?
C32 C37 1.527(3) . ?
C32 C33 1.530(3) . ?
C33 C34 1.532(4) . ?
C34 C35 1.519(4) . ?
C35 C36 1.518(4) . ?
C36 C37 1.526(4) . ?
