#------------------------------------------------------------------------------
#$Date: 2017-02-15 10:33:25 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/21/4062159.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_4062159
loop_
_publ_author_name
'Wehmschulte, Rudolf J.'
'Steele, Jared M.'
'Khan, Masood A.'
_publ_section_title
;
 Diterphenylgallium Alkyls and Hydride: Synthesis, Characterization,
 and Reactivity
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4678
_journal_page_last               4684
_journal_paper_doi               10.1021/om030318a
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C55 H66 Ga'
_chemical_formula_weight         796.80
_chemical_name_common            '(2,6-Mes2C6H3)2Gat-Bu 0.5 C6H14'
_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                95.977(18)
_cell_angle_beta                 104.66(2)
_cell_angle_gamma                114.229(9)
_cell_formula_units_Z            2
_cell_length_a                   11.755(4)
_cell_length_b                   12.046(4)
_cell_length_c                   18.668(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2266.5(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.168
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062159
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 0.63977(4) 0.90324(4) -0.19549(2) 0.01596(11) Uani 1 1 d . . .
C1 C 0.3983(5) 1.2989(4) -0.3504(3) 0.0404(11) Uani 1 1 d . . .
H1A H 0.4839 1.3688 -0.3443 0.061 Uiso 1 1 calc R . .
H1B H 0.3662 1.3173 -0.3093 0.061 Uiso 1 1 calc R . .
H1C H 0.3350 1.2872 -0.3997 0.061 Uiso 1 1 calc R . .
C2 C 0.4135(4) 1.1813(4) -0.3474(2) 0.0290(9) Uani 1 1 d . . .
C3 C 0.4968(4) 1.1567(4) -0.3798(2) 0.0272(9) Uani 1 1 d . . .
H3A H 0.5431 1.2146 -0.4055 0.033 Uiso 1 1 calc R . .
C4 C 0.5150(4) 1.0503(3) -0.3760(2) 0.0218(8) Uani 1 1 d . . .
C5 C 0.6125(4) 1.0336(4) -0.4091(2) 0.0299(9) Uani 1 1 d . . .
H5A H 0.5679 0.9542 -0.4475 0.045 Uiso 1 1 calc R . .
H5B H 0.6837 1.0329 -0.3685 0.045 Uiso 1 1 calc R . .
H5C H 0.6496 1.1029 -0.4329 0.045 Uiso 1 1 calc R . .
C6 C 0.4427(3) 0.9613(3) -0.34110(19) 0.0192(7) Uani 1 1 d . . .
C7 C 0.3555(4) 0.9842(4) -0.3092(2) 0.0241(8) Uani 1 1 d . . .
C8 C 0.2644(4) 0.8869(4) -0.2782(3) 0.0364(10) Uani 1 1 d . . .
H8A H 0.2162 0.9220 -0.2555 0.055 Uiso 1 1 calc R . .
H8B H 0.3163 0.8620 -0.2393 0.055 Uiso 1 1 calc R . .
H8C H 0.2014 0.8134 -0.3198 0.055 Uiso 1 1 calc R . .
C9 C 0.3449(4) 1.0943(4) -0.3117(2) 0.0302(9) Uani 1 1 d . . .
H9A H 0.2887 1.1105 -0.2882 0.036 Uiso 1 1 calc R . .
C10 C 0.4354(3) 0.8328(3) -0.3490(2) 0.0192(7) Uani 1 1 d . . .
C11 C 0.4868(3) 0.7867(3) -0.28903(19) 0.0166(7) Uani 1 1 d . . .
C12 C 0.4374(3) 0.6558(3) -0.3002(2) 0.0182(7) Uani 1 1 d . . .
C13 C 0.3610(4) 0.5787(3) -0.3733(2) 0.0238(8) Uani 1 1 d . . .
H13A H 0.3355 0.4915 -0.3816 0.029 Uiso 1 1 calc R . .
C14 C 0.3221(4) 0.6266(4) -0.4331(2) 0.0278(9) Uani 1 1 d . . .
H14A H 0.2742 0.5741 -0.4829 0.033 Uiso 1 1 calc R . .
C15 C 0.3536(4) 0.7523(3) -0.4199(2) 0.0227(8) Uani 1 1 d . . .
H15A H 0.3190 0.7843 -0.4597 0.027 Uiso 1 1 calc R . .
C16 C 0.4406(4) 0.5865(3) -0.2375(2) 0.0186(7) Uani 1 1 d . . .
C17 C 0.5525(4) 0.5853(3) -0.1907(2) 0.0203(7) Uani 1 1 d . . .
C18 C 0.6868(4) 0.6633(4) -0.1943(2) 0.0308(9) Uani 1 1 d . . .
H18A H 0.7440 0.6244 -0.1767 0.046 Uiso 1 1 calc R . .
H18B H 0.7240 0.7473 -0.1616 0.046 Uiso 1 1 calc R . .
H18C H 0.6804 0.6695 -0.2470 0.046 Uiso 1 1 calc R . .
C19 C 0.5416(4) 0.5094(4) -0.1382(2) 0.0271(9) Uani 1 1 d . . .
H19A H 0.6192 0.5098 -0.1066 0.032 Uiso 1 1 calc R . .
C20 C 0.4219(4) 0.4343(4) -0.1311(2) 0.0321(9) Uani 1 1 d . . .
C21 C 0.4109(6) 0.3470(5) -0.0775(3) 0.0547(14) Uani 1 1 d . . .
H21A H 0.3377 0.3371 -0.0585 0.082 Uiso 1 1 calc R . .
H21B H 0.4933 0.3822 -0.0346 0.082 Uiso 1 1 calc R . .
H21C H 0.3945 0.2651 -0.1049 0.082 Uiso 1 1 calc R . .
C22 C 0.3116(4) 0.4409(4) -0.1757(2) 0.0292(9) Uani 1 1 d . . .
H22A H 0.2283 0.3923 -0.1704 0.035 Uiso 1 1 calc R . .
C23 C 0.3188(4) 0.5155(3) -0.2274(2) 0.0224(8) Uani 1 1 d . . .
C24 C 0.1938(4) 0.5215(4) -0.2695(2) 0.0306(9) Uani 1 1 d . . .
H24A H 0.2142 0.6085 -0.2711 0.046 Uiso 1 1 calc R . .
H24B H 0.1289 0.4900 -0.2432 0.046 Uiso 1 1 calc R . .
H24C H 0.1576 0.4699 -0.3216 0.046 Uiso 1 1 calc R . .
C25 C 0.8767(5) 1.4393(4) 0.0767(2) 0.0387(11) Uani 1 1 d . . .
H25A H 0.8889 1.5217 0.0682 0.058 Uiso 1 1 calc R . .
H25B H 0.9509 1.4493 0.1198 0.058 Uiso 1 1 calc R . .
H25C H 0.7943 1.3979 0.0880 0.058 Uiso 1 1 calc R . .
C26 C 0.8704(4) 1.3603(3) 0.0061(2) 0.0272(9) Uani 1 1 d . . .
C27 C 0.9441(4) 1.2958(4) 0.0103(2) 0.0280(9) Uani 1 1 d . . .
H27A H 1.0001 1.3016 0.0587 0.034 Uiso 1 1 calc R . .
C28 C 0.9390(4) 1.2222(4) -0.0544(2) 0.0246(8) Uani 1 1 d . . .
C29 C 1.0298(4) 1.1612(4) -0.0454(2) 0.0368(10) Uani 1 1 d . . .
H29A H 1.0756 1.1779 -0.0831 0.055 Uiso 1 1 calc R . .
H29B H 0.9779 1.0706 -0.0532 0.055 Uiso 1 1 calc R . .
H29C H 1.0946 1.1956 0.0060 0.055 Uiso 1 1 calc R . .
C30 C 0.8539(4) 1.2096(3) -0.1254(2) 0.0212(8) Uani 1 1 d . . .
C31 C 0.7826(4) 1.2789(3) -0.1313(2) 0.0250(8) Uani 1 1 d . . .
C32 C 0.6940(4) 1.2737(4) -0.2059(2) 0.0355(10) Uani 1 1 d . . .
H32A H 0.7393 1.2809 -0.2439 0.053 Uiso 1 1 calc R . .
H32B H 0.6711 1.3429 -0.2003 0.053 Uiso 1 1 calc R . .
H32C H 0.6134 1.1938 -0.2226 0.053 Uiso 1 1 calc R . .
C33 C 0.7913(4) 1.3519(4) -0.0648(2) 0.0275(9) Uani 1 1 d . . .
H33A H 0.7409 1.3970 -0.0687 0.033 Uiso 1 1 calc R . .
C34 C 0.8607(3) 1.1402(3) -0.1955(2) 0.0202(7) Uani 1 1 d . . .
C35 C 0.9431(4) 1.2198(4) -0.2298(2) 0.0280(9) Uani 1 1 d . . .
H35A H 0.9754 1.3077 -0.2138 0.034 Uiso 1 1 calc R . .
C36 C 0.9786(4) 1.1728(4) -0.2866(2) 0.0333(10) Uani 1 1 d . . .
H36A H 1.0282 1.2264 -0.3129 0.040 Uiso 1 1 calc R . .
C37 C 0.9400(4) 1.0464(4) -0.3039(2) 0.0285(9) Uani 1 1 d . . .
H37A H 0.9717 1.0144 -0.3389 0.034 Uiso 1 1 calc R . .
C38 C 0.8564(3) 0.9636(3) -0.2721(2) 0.0209(8) Uani 1 1 d . . .
C39 C 0.8060(3) 1.0085(3) -0.21953(19) 0.0184(7) Uani 1 1 d . . .
C40 C 0.8444(3) 0.8341(3) -0.2901(2) 0.0204(8) Uani 1 1 d . . .
C41 C 0.9370(4) 0.8080(4) -0.2396(2) 0.0246(8) Uani 1 1 d . . .
C42 C 1.0333(4) 0.8996(4) -0.1665(2) 0.0331(9) Uani 1 1 d . . .
H42A H 1.0813 0.9811 -0.1769 0.050 Uiso 1 1 calc R . .
H42B H 1.0959 0.8692 -0.1429 0.050 Uiso 1 1 calc R . .
H42C H 0.9857 0.9085 -0.1319 0.050 Uiso 1 1 calc R . .
C43 C 0.9393(4) 0.6943(4) -0.2575(2) 0.0255(8) Uani 1 1 d . . .
H43A H 1.0020 0.6777 -0.2231 0.031 Uiso 1 1 calc R . .
C44 C 0.8533(4) 0.6041(4) -0.3240(2) 0.0274(9) Uani 1 1 d . . .
C45 C 0.8558(5) 0.4808(4) -0.3425(3) 0.0405(11) Uani 1 1 d . . .
H45A H 0.8942 0.4616 -0.2953 0.061 Uiso 1 1 calc R . .
H45B H 0.9091 0.4858 -0.3759 0.061 Uiso 1 1 calc R . .
H45C H 0.7655 0.4146 -0.3684 0.061 Uiso 1 1 calc R . .
C46 C 0.7654(4) 0.6322(4) -0.3732(2) 0.0257(8) Uani 1 1 d . . .
H46A H 0.7050 0.5711 -0.4187 0.031 Uiso 1 1 calc R . .
C47 C 0.7611(4) 0.7463(4) -0.3592(2) 0.0224(8) Uani 1 1 d . . .
C48 C 0.6684(4) 0.7723(4) -0.4181(2) 0.0287(9) Uani 1 1 d . . .
H48A H 0.6198 0.7007 -0.4624 0.043 Uiso 1 1 calc R . .
H48B H 0.7187 0.8474 -0.4340 0.043 Uiso 1 1 calc R . .
H48C H 0.6060 0.7859 -0.3966 0.043 Uiso 1 1 calc R . .
C49 C 0.5976(4) 0.9161(4) -0.0977(2) 0.0232(8) Uani 1 1 d . . .
C50 C 0.5654(5) 1.0271(4) -0.0920(3) 0.0375(11) Uani 1 1 d . . .
H50A H 0.5200 1.0241 -0.0543 0.056 Uiso 1 1 calc R . .
H50B H 0.5082 1.0225 -0.1418 0.056 Uiso 1 1 calc R . .
H50C H 0.6473 1.1056 -0.0762 0.056 Uiso 1 1 calc R . .
C51 C 0.7089(4) 0.9366(5) -0.0263(2) 0.0429(12) Uani 1 1 d . . .
H51A H 0.6824 0.9464 0.0187 0.064 Uiso 1 1 calc R . .
H51B H 0.7884 1.0122 -0.0221 0.064 Uiso 1 1 calc R . .
H51C H 0.7272 0.8642 -0.0297 0.064 Uiso 1 1 calc R . .
C52 C 0.4752(4) 0.7987(4) -0.1013(2) 0.0280(9) Uani 1 1 d . . .
H52A H 0.4482 0.8124 -0.0570 0.042 Uiso 1 1 calc R . .
H52B H 0.4956 0.7275 -0.1012 0.042 Uiso 1 1 calc R . .
H52C H 0.4033 0.7808 -0.1481 0.042 Uiso 1 1 calc R . .
C53 C 0.9891(7) 0.7292(7) -0.5065(4) 0.095(2) Uani 1 1 d . . .
H53A H 1.0558 0.6989 -0.4948 0.143 Uiso 1 1 calc R . .
H53B H 0.9350 0.6944 -0.5604 0.143 Uiso 1 1 calc R . .
H53C H 0.9327 0.7027 -0.4746 0.143 Uiso 1 1 calc R . .
C54 C 1.0564(7) 0.8702(8) -0.4908(4) 0.101(3) Uani 1 1 d . . .
H54A H 1.1091 0.9038 -0.4360 0.121 Uiso 1 1 calc R . .
H54B H 1.1186 0.8955 -0.5200 0.121 Uiso 1 1 calc R . .
C55 C 0.9674(6) 0.9295(6) -0.5098(3) 0.072(2) Uani 1 1 d . . .
H55A H 0.9017 0.8998 -0.4830 0.086 Uiso 1 1 calc R . .
H55B H 0.9187 0.8996 -0.5652 0.086 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 C49 2.016(4) . ?
Ga1 C11 2.020(4) . ?
Ga1 C39 2.039(3) . ?
C1 C2 1.505(5) . ?
C2 C3 1.383(6) . ?
C2 C9 1.384(6) . ?
C3 C4 1.389(5) . ?
C4 C6 1.405(5) . ?
C4 C5 1.504(5) . ?
C6 C7 1.410(5) . ?
C6 C10 1.504(5) . ?
C7 C9 1.387(5) . ?
C7 C8 1.510(6) . ?
C10 C15 1.393(5) . ?
C10 C11 1.411(5) . ?
C11 C12 1.408(5) . ?
C12 C13 1.400(5) . ?
C12 C16 1.509(5) . ?
C13 C14 1.372(5) . ?
C14 C15 1.381(5) . ?
C16 C17 1.390(5) . ?
C16 C23 1.409(5) . ?
C17 C19 1.402(5) . ?
C17 C18 1.493(5) . ?
C19 C20 1.375(6) . ?
C20 C22 1.390(6) . ?
C20 C21 1.516(6) . ?
C22 C23 1.380(5) . ?
C23 C24 1.515(5) . ?
C25 C26 1.510(5) . ?
C26 C27 1.375(6) . ?
C26 C33 1.378(6) . ?
C27 C28 1.394(5) . ?
C28 C30 1.394(5) . ?
C28 C29 1.511(6) . ?
C30 C31 1.399(5) . ?
C30 C34 1.515(5) . ?
C31 C33 1.400(5) . ?
C31 C32 1.491(5) . ?
C34 C35 1.395(5) . ?
C34 C39 1.414(5) . ?
C35 C36 1.383(6) . ?
C36 C37 1.373(6) . ?
C37 C38 1.388(5) . ?
C38 C39 1.433(5) . ?
C38 C40 1.501(5) . ?
C40 C47 1.403(5) . ?
C40 C41 1.413(5) . ?
C41 C43 1.389(6) . ?
C41 C42 1.497(5) . ?
C43 C44 1.387(6) . ?
C44 C46 1.377(6) . ?
C44 C45 1.504(6) . ?
C46 C47 1.396(5) . ?
C47 C48 1.497(5) . ?
C49 C51 1.527(6) . ?
C49 C52 1.528(5) . ?
C49 C50 1.533(6) . ?
C53 C54 1.507(10) . ?
C54 C55 1.486(11) . ?
C55 C55 1.505(13) 2_774 ?
