#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/09/4060996.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_4060996
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049343m
_journal_year                    2004
_chemical_formula_sum            'C41 H54 Ga Zr0.5'
_chemical_formula_weight         662.17
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.829(2)
_cell_length_b                   17.574(3)
_cell_length_c                   29.319(4)
_cell_measurement_temperature    273(2)
_cell_volume                     8156(2)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.079
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_formula_sum        'C41 H54 Ga Zr0.50'
_cod_database_code               4060996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 -0.00465(4) 0.12090(4) 0.31900(2) 0.0711(3) Uani 1 1 d . . .
Zr1 Zr 0.0000 0.21689(4) 0.2500 0.0619(3) Uani 1 2 d S . .
C1 C -0.0140(3) 0.0595(3) 0.37632(17) 0.0629(13) Uani 1 1 d . . .
C2 C 0.0547(3) 0.0157(3) 0.39178(19) 0.0628(13) Uani 1 1 d . . .
C3 C 0.0464(4) -0.0339(4) 0.4280(2) 0.0752(16) Uani 1 1 d . . .
H3A H 0.0925 -0.0629 0.4372 0.090 Uiso 1 1 calc R . .
C4 C -0.0298(4) -0.0409(4) 0.4508(2) 0.0788(17) Uani 1 1 d . . .
H4A H -0.0360 -0.0760 0.4743 0.095 Uiso 1 1 calc R . .
C5 C -0.0960(3) 0.0046(3) 0.4382(2) 0.0707(15) Uani 1 1 d . . .
H5A H -0.1466 0.0014 0.4541 0.085 Uiso 1 1 calc R . .
C6 C -0.0893(3) 0.0561(3) 0.40168(18) 0.0617(13) Uani 1 1 d . . .
C7 C -0.1611(3) 0.1081(3) 0.39252(19) 0.0646(14) Uani 1 1 d . . .
C8 C -0.2339(3) 0.0832(4) 0.3696(2) 0.0735(15) Uani 1 1 d . . .
C9 C -0.3008(4) 0.1344(5) 0.3650(2) 0.088(2) Uani 1 1 d . . .
H9A H -0.3488 0.1183 0.3495 0.106 Uiso 1 1 calc R . .
C10 C -0.2999(4) 0.2070(5) 0.3821(2) 0.091(2) Uani 1 1 d . . .
C11 C -0.2282(4) 0.2304(4) 0.4054(2) 0.0873(19) Uani 1 1 d . . .
H11A H -0.2267 0.2791 0.4178 0.105 Uiso 1 1 calc R . .
C12 C -0.1583(4) 0.1828(4) 0.4107(2) 0.0772(16) Uani 1 1 d . . .
C13 C -0.2743(7) 0.0017(6) 0.3030(3) 0.137(3) Uani 1 1 d . . .
H13A H -0.2373 0.0311 0.2840 0.206 Uiso 1 1 calc R . .
H13B H -0.3301 0.0231 0.3019 0.206 Uiso 1 1 calc R . .
H13C H -0.2760 -0.0498 0.2922 0.206 Uiso 1 1 calc R . .
C14 C -0.2994(5) -0.0441(5) 0.3816(3) 0.127(3) Uani 1 1 d . . .
H14A H -0.2787 -0.0442 0.4124 0.190 Uiso 1 1 calc R . .
H14B H -0.3009 -0.0954 0.3703 0.190 Uiso 1 1 calc R . .
H14C H -0.3552 -0.0229 0.3810 0.190 Uiso 1 1 calc R . .
C15 C -0.2418(4) 0.0029(4) 0.3522(2) 0.0862(18) Uani 1 1 d . . .
H15A H -0.1856 -0.0204 0.3527 0.103 Uiso 1 1 calc R . .
C16 C -0.3837(7) 0.2911(8) 0.3345(4) 0.186(6) Uani 1 1 d . . .
H16A H -0.4307 0.3257 0.3342 0.278 Uiso 1 1 calc R . .
H16B H -0.3927 0.2518 0.3123 0.278 Uiso 1 1 calc R . .
H16C H -0.3328 0.3182 0.3273 0.278 Uiso 1 1 calc R . .
C17 C -0.4408(6) 0.2456(7) 0.4101(4) 0.173(5) Uani 1 1 d . . .
H17A H -0.4857 0.2817 0.4061 0.259 Uiso 1 1 calc R . .
H17B H -0.4174 0.2510 0.4401 0.259 Uiso 1 1 calc R . .
H17C H -0.4625 0.1950 0.4064 0.259 Uiso 1 1 calc R . .
C18 C -0.3766(5) 0.2592(6) 0.3769(3) 0.129(3) Uani 1 1 d . . .
H18A H -0.3516 0.3037 0.3919 0.155 Uiso 1 1 calc R . .
C19 C -0.0845(5) 0.2095(4) 0.4395(3) 0.095(2) Uani 1 1 d . . .
H19A H -0.0385 0.1727 0.4355 0.114 Uiso 1 1 calc R . .
C20 C -0.1073(7) 0.2101(7) 0.4885(3) 0.157(4) Uani 1 1 d . . .
H20A H -0.1259 0.1603 0.4974 0.235 Uiso 1 1 calc R . .
H20B H -0.1519 0.2461 0.4935 0.235 Uiso 1 1 calc R . .
H20C H -0.0588 0.2243 0.5062 0.235 Uiso 1 1 calc R . .
C21 C -0.0510(8) 0.2894(6) 0.4232(4) 0.155(4) Uani 1 1 d . . .
H21A H -0.0035 0.3041 0.4416 0.233 Uiso 1 1 calc R . .
H21B H -0.0951 0.3265 0.4262 0.233 Uiso 1 1 calc R . .
H21C H -0.0339 0.2862 0.3918 0.233 Uiso 1 1 calc R . .
C22 C 0.1406(3) 0.0258(4) 0.3704(2) 0.0681(15) Uani 1 1 d . . .
C23 C 0.1686(4) -0.0257(4) 0.3371(2) 0.0783(17) Uani 1 1 d . . .
C24 C 0.2486(4) -0.0163(5) 0.3193(2) 0.095(2) Uani 1 1 d . . .
H24A H 0.2675 -0.0503 0.2972 0.113 Uiso 1 1 calc R . .
C25 C 0.3007(4) 0.0404(5) 0.3328(3) 0.099(2) Uani 1 1 d . . .
C26 C 0.2738(4) 0.0905(5) 0.3664(3) 0.099(2) Uani 1 1 d . . .
H26A H 0.3095 0.1292 0.3763 0.119 Uiso 1 1 calc R . .
C27 C 0.1926(4) 0.0828(4) 0.3854(2) 0.0825(17) Uani 1 1 d . . .
C28 C 0.1156(7) -0.1062(8) 0.2734(4) 0.174(5) Uani 1 1 d . . .
H28A H 0.0934 -0.0620 0.2583 0.262 Uiso 1 1 calc R . .
H28B H 0.0805 -0.1493 0.2667 0.262 Uiso 1 1 calc R . .
H28C H 0.1720 -0.1158 0.2629 0.262 Uiso 1 1 calc R . .
C29 C 0.1502(7) -0.1648(6) 0.3464(5) 0.163(5) Uani 1 1 d . . .
H29A H 0.1167 -0.2079 0.3377 0.245 Uiso 1 1 calc R . .
H29B H 0.1469 -0.1580 0.3789 0.245 Uiso 1 1 calc R . .
H29C H 0.2079 -0.1732 0.3378 0.245 Uiso 1 1 calc R . .
C30 C 0.1167(4) -0.0933(5) 0.3224(3) 0.107(2) Uani 1 1 d . . .
H30A H 0.0584 -0.0850 0.3325 0.128 Uiso 1 1 calc R . .
C31 C 0.3898(6) 0.0486(8) 0.3123(4) 0.148(4) Uani 1 1 d . . .
H31A H 0.3874 0.0160 0.2852 0.177 Uiso 1 1 calc R . .
C32 C 0.4528(6) 0.0117(11) 0.3404(6) 0.249(9) Uani 1 1 d . . .
H32A H 0.5073 0.0172 0.3265 0.374 Uiso 1 1 calc R . .
H32B H 0.4394 -0.0413 0.3433 0.374 Uiso 1 1 calc R . .
H32C H 0.4534 0.0348 0.3701 0.374 Uiso 1 1 calc R . .
C33 C 0.4031(9) 0.1264(8) 0.2927(5) 0.217(7) Uani 1 1 d . . .
H33A H 0.4588 0.1296 0.2798 0.325 Uiso 1 1 calc R . .
H33B H 0.3972 0.1638 0.3163 0.325 Uiso 1 1 calc R . .
H33C H 0.3619 0.1356 0.2693 0.325 Uiso 1 1 calc R . .
C34 C 0.1682(4) 0.1336(5) 0.4249(3) 0.101(2) Uani 1 1 d . . .
H34A H 0.1074 0.1265 0.4297 0.121 Uiso 1 1 calc R . .
C35 C 0.2119(7) 0.1074(7) 0.4684(3) 0.145(4) Uani 1 1 d . . .
H35A H 0.2007 0.0544 0.4732 0.217 Uiso 1 1 calc R . .
H35B H 0.1910 0.1363 0.4938 0.217 Uiso 1 1 calc R . .
H35C H 0.2717 0.1151 0.4655 0.217 Uiso 1 1 calc R . .
C36 C 0.1822(9) 0.2210(6) 0.4153(4) 0.174(5) Uani 1 1 d . . .
H36A H 0.1520 0.2354 0.3883 0.261 Uiso 1 1 calc R . .
H36B H 0.2414 0.2307 0.4110 0.261 Uiso 1 1 calc R . .
H36C H 0.1619 0.2501 0.4407 0.261 Uiso 1 1 calc R . .
C37 C 0.1240(11) 0.2728(16) 0.2134(4) 0.189(9) Uani 1 1 d . . .
H37A H 0.1298 0.2850 0.1810 0.227 Uiso 1 1 calc R . .
C38 C -0.1018(9) 0.3207(8) 0.2538(8) 0.169(5) Uani 1 1 d . . .
H38A H -0.0876 0.3745 0.2583 0.203 Uiso 1 1 calc R . .
C39 C -0.1158(7) 0.2889(10) 0.2149(4) 0.127(4) Uani 1 1 d . . .
H39A H -0.1118 0.3152 0.1855 0.152 Uiso 1 1 calc R . .
C40 C 0.1476(7) 0.2220(10) 0.2796(5) 0.136(4) Uani 1 1 d . . .
H40A H 0.1697 0.1900 0.3042 0.163 Uiso 1 1 calc R . .
C41 C -0.1536(7) 0.2059(11) 0.2648(9) 0.191(8) Uani 1 1 d . . .
H41A H -0.1834 0.1630 0.2789 0.229 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 C1 2.003(5) . ?
Ga1 Zr1 2.6350(8) . ?
Zr1 C38 2.437(10) . ?
Zr1 C38 2.437(10) 3 ?
Zr1 C37 2.443(10) 3 ?
Zr1 C37 2.443(10) . ?
Zr1 C39 2.453(9) . ?
Zr1 C39 2.453(9) 3 ?
Zr1 C41 2.477(10) . ?
Zr1 C41 2.477(10) 3 ?
Zr1 C40 2.493(8) . ?
Zr1 C40 2.493(8) 3 ?
Zr1 Ga1 2.6351(8) 3 ?
C1 C2 1.406(7) . ?
C1 C6 1.406(7) . ?
C2 C3 1.380(8) . ?
C2 C22 1.508(7) . ?
C3 C4 1.385(8) . ?
C4 C5 1.369(8) . ?
C5 C6 1.405(7) . ?
C6 C7 1.483(7) . ?
C7 C12 1.417(9) . ?
C7 C8 1.404(8) . ?
C8 C9 1.396(9) . ?
C8 C15 1.506(9) . ?
C9 C10 1.369(10) . ?
C10 C11 1.387(10) . ?
C10 C18 1.530(10) . ?
C11 C12 1.396(9) . ?
C12 C19 1.515(9) . ?
C13 C15 1.533(11) . ?
C14 C15 1.503(10) . ?
C16 C18 1.367(13) . ?
C17 C18 1.428(12) . ?
C19 C20 1.481(12) . ?
C19 C21 1.575(12) . ?
C22 C27 1.370(9) . ?
C22 C23 1.404(8) . ?
C23 C24 1.380(9) . ?
C23 C30 1.507(10) . ?
C24 C25 1.354(11) . ?
C25 C26 1.388(11) . ?
C25 C31 1.538(11) . ?
C26 C27 1.408(9) . ?
C27 C34 1.511(10) . ?
C28 C30 1.455(13) . ?
C29 C30 1.534(13) . ?
C31 C32 1.446(18) . ?
C31 C33 1.498(16) . ?
C34 C36 1.578(12) . ?
C34 C35 1.521(12) . ?
C37 C41 1.42(2) 3 ?
C37 C38 1.33(2) 3 ?
C38 C39 1.288(17) . ?
C38 C37 1.33(2) 3 ?
C39 C40 1.290(15) 3 ?
C40 C39 1.290(15) 3 ?
C40 C41 1.336(19) 3 ?
C41 C37 1.42(2) 3 ?
C41 C40 1.336(19) 3 ?
