#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:10:35 +0100 (lun 21 de mar de 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060686.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_4060686
loop_
_publ_author_name
' Toshiyuki Oshiki '
_publ_section_title
;
Preparation, Structural Characterization, and Reactions of Tantalum-Alkyne
Complexes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C30 H78 Cl Li N3 O3 Si6 Yb'
_chemical_formula_weight         912.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0333(8)
_cell_length_b                   16.3725(6)
_cell_length_c                   27.4177(15)
_cell_measurement_temperature    293(2)
_cell_volume                     11236.2(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.079
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'I 2/a'
_cod_database_code               4060686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Yb Yb 0.643181(9) 0.523459(15) 0.353708(9) 0.05670(11) Uani 1 1 d . . .
Li Li 0.5689(6) 0.5177(9) 0.1873(5) 0.098(4) Uani 1 1 d . . .
Cl Cl 0.60198(7) 0.52457(13) 0.26803(6) 0.0890(5) Uani 1 1 d . . .
Si1 Si 0.62510(8) 0.68371(12) 0.43107(8) 0.0835(5) Uani 1 1 d . . .
Si2 Si 0.64576(8) 0.72525(13) 0.32679(8) 0.0884(6) Uani 1 1 d . . .
Si3 Si 0.78191(7) 0.51784(13) 0.36434(8) 0.0812(5) Uani 1 1 d . . .
Si4 Si 0.72842(8) 0.40226(15) 0.29581(8) 0.0950(7) Uani 1 1 d . . .
Si5 Si 0.60876(10) 0.36798(14) 0.43276(8) 0.0962(6) Uani 1 1 d . . .
Si6 Si 0.52113(7) 0.44216(14) 0.37333(7) 0.0817(5) Uani 1 1 d . . .
N1 N 0.63906(18) 0.6551(3) 0.37247(18) 0.0642(12) Uani 1 1 d . . .
N2 N 0.72385(18) 0.4779(3) 0.33831(19) 0.0671(12) Uani 1 1 d . . .
N3 N 0.58806(19) 0.4391(3) 0.39104(17) 0.0700(13) Uani 1 1 d . . .
O1 O 0.4935(2) 0.5432(5) 0.1873(3) 0.127(2) Uani 1 1 d . . .
O2 O 0.6014(3) 0.5980(4) 0.1476(2) 0.123(2) Uani 1 1 d . . .
O3 O 0.5778(3) 0.4132(5) 0.1580(2) 0.131(2) Uani 1 1 d . . .
C1 C 0.5598(4) 0.7371(7) 0.4365(4) 0.148(4) Uani 1 1 d . . .
H1A H 0.5630 0.7801 0.4602 0.223 Uiso 1 1 calc R . .
H1B H 0.5331 0.6989 0.4467 0.223 Uiso 1 1 calc R . .
H1C H 0.5496 0.7598 0.4055 0.223 Uiso 1 1 calc R . .
C2 C 0.6759(4) 0.7530(6) 0.4608(3) 0.118(3) Uani 1 1 d . . .
H2A H 0.6580 0.7924 0.4807 0.177 Uiso 1 1 calc R . .
H2B H 0.6957 0.7807 0.4361 0.177 Uiso 1 1 calc R . .
H2C H 0.6998 0.7212 0.4808 0.177 Uiso 1 1 calc R . .
C3 C 0.6217(4) 0.5935(6) 0.4711(3) 0.127(3) Uani 1 1 d . . .
H3A H 0.6161 0.6109 0.5041 0.190 Uiso 1 1 calc R . .
H3B H 0.6546 0.5637 0.4694 0.190 Uiso 1 1 calc R . .
H3C H 0.5927 0.5591 0.4606 0.190 Uiso 1 1 calc R . .
C4 C 0.6714(5) 0.8284(5) 0.3489(4) 0.150(4) Uani 1 1 d . . .
H4A H 0.6607 0.8700 0.3261 0.225 Uiso 1 1 calc R . .
H4B H 0.7097 0.8269 0.3515 0.225 Uiso 1 1 calc R . .
H4C H 0.6567 0.8402 0.3803 0.225 Uiso 1 1 calc R . .
C5 C 0.6953(4) 0.6886(6) 0.2822(3) 0.124(3) Uani 1 1 d . . .
H5A H 0.7083 0.7340 0.2637 0.186 Uiso 1 1 calc R . .
H5B H 0.6787 0.6498 0.2606 0.186 Uiso 1 1 calc R . .
H5C H 0.7246 0.6631 0.2993 0.186 Uiso 1 1 calc R . .
C6 C 0.5813(4) 0.7477(6) 0.2942(4) 0.135(3) Uani 1 1 d . . .
H6A H 0.5800 0.8046 0.2857 0.203 Uiso 1 1 calc R . .
H6B H 0.5520 0.7349 0.3151 0.203 Uiso 1 1 calc R . .
H6C H 0.5788 0.7153 0.2651 0.203 Uiso 1 1 calc R . .
C7 C 0.7681(3) 0.6021(5) 0.4065(3) 0.110(3) Uani 1 1 d . . .
H7A H 0.8011 0.6221 0.4202 0.165 Uiso 1 1 calc R . .
H7B H 0.7457 0.5828 0.4322 0.165 Uiso 1 1 calc R . .
H7C H 0.7502 0.6454 0.3892 0.165 Uiso 1 1 calc R . .
C8 C 0.8287(3) 0.5597(7) 0.3188(4) 0.133(3) Uani 1 1 d . . .
H8A H 0.8648 0.5507 0.3298 0.200 Uiso 1 1 calc R . .
H8B H 0.8225 0.6173 0.3150 0.200 Uiso 1 1 calc R . .
H8C H 0.8229 0.5329 0.2881 0.200 Uiso 1 1 calc R . .
C9 C 0.8211(4) 0.4446(6) 0.4029(4) 0.131(3) Uani 1 1 d . . .
H9A H 0.8585 0.4556 0.3997 0.197 Uiso 1 1 calc R . .
H9B H 0.8136 0.3898 0.3924 0.197 Uiso 1 1 calc R . .
H9C H 0.8112 0.4508 0.4364 0.197 Uiso 1 1 calc R . .
C10 C 0.7855(4) 0.3310(7) 0.3061(5) 0.171(5) Uani 1 1 d . . .
H10A H 0.7974 0.3104 0.2753 0.257 Uiso 1 1 calc R . .
H10B H 0.7742 0.2863 0.3261 0.257 Uiso 1 1 calc R . .
H10C H 0.8143 0.3595 0.3221 0.257 Uiso 1 1 calc R . .
C11 C 0.7380(4) 0.4431(8) 0.2333(3) 0.152(4) Uani 1 1 d . . .
H11A H 0.7624 0.4088 0.2161 0.228 Uiso 1 1 calc R . .
H11B H 0.7521 0.4975 0.2353 0.228 Uiso 1 1 calc R . .
H11C H 0.7042 0.4442 0.2162 0.228 Uiso 1 1 calc R . .
C12 C 0.6683(3) 0.3368(6) 0.2964(3) 0.120(3) Uani 1 1 d . . .
H12A H 0.6758 0.2859 0.2806 0.180 Uiso 1 1 calc R . .
H12B H 0.6395 0.3639 0.2795 0.180 Uiso 1 1 calc R . .
H12C H 0.6583 0.3266 0.3295 0.180 Uiso 1 1 calc R . .
C13 C 0.6829(4) 0.3743(6) 0.4419(3) 0.129(3) Uani 1 1 d . . .
H13A H 0.6942 0.3342 0.4654 0.193 Uiso 1 1 calc R . .
H13B H 0.6923 0.4278 0.4534 0.193 Uiso 1 1 calc R . .
H13C H 0.7002 0.3641 0.4114 0.193 Uiso 1 1 calc R . .
C14 C 0.5915(6) 0.2599(6) 0.4132(4) 0.161(4) Uani 1 1 d . . .
H14A H 0.5831 0.2279 0.4414 0.242 Uiso 1 1 calc R . .
H14B H 0.6214 0.2362 0.3969 0.242 Uiso 1 1 calc R . .
H14C H 0.5612 0.2611 0.3913 0.242 Uiso 1 1 calc R . .
C15 C 0.5801(4) 0.3774(7) 0.4944(3) 0.134(4) Uani 1 1 d . . .
H15A H 0.5748 0.3240 0.5078 0.201 Uiso 1 1 calc R . .
H15B H 0.5465 0.4055 0.4922 0.201 Uiso 1 1 calc R . .
H15C H 0.6043 0.4077 0.5150 0.201 Uiso 1 1 calc R . .
C16 C 0.4732(3) 0.4049(7) 0.4220(3) 0.133(3) Uani 1 1 d . . .
H16A H 0.4408 0.3859 0.4066 0.199 Uiso 1 1 calc R . .
H16B H 0.4652 0.4490 0.4437 0.199 Uiso 1 1 calc R . .
H16C H 0.4895 0.3610 0.4400 0.199 Uiso 1 1 calc R . .
C17 C 0.5061(3) 0.3773(6) 0.3198(3) 0.115(3) Uani 1 1 d . . .
H17A H 0.4717 0.3525 0.3234 0.173 Uiso 1 1 calc R . .
H17B H 0.5328 0.3354 0.3173 0.173 Uiso 1 1 calc R . .
H17C H 0.5061 0.4102 0.2908 0.173 Uiso 1 1 calc R . .
C18 C 0.4995(3) 0.5479(6) 0.3602(4) 0.114(3) Uani 1 1 d . . .
H18A H 0.4614 0.5514 0.3623 0.171 Uiso 1 1 calc R . .
H18B H 0.5103 0.5629 0.3280 0.171 Uiso 1 1 calc R . .
H18C H 0.5157 0.5843 0.3835 0.171 Uiso 1 1 calc R . .
C19 C 0.4523(9) 0.4979(13) 0.1674(11) 0.271(12) Uani 1 1 d . . .
H19A H 0.4503 0.4448 0.1829 0.325 Uiso 1 1 calc R . .
H19B H 0.4575 0.4900 0.1327 0.325 Uiso 1 1 calc R . .
C20 C 0.4025(7) 0.5457(13) 0.1761(12) 0.263(12) Uani 1 1 d . . .
H20A H 0.3911 0.5729 0.1463 0.315 Uiso 1 1 calc R . .
H20B H 0.3741 0.5094 0.1862 0.315 Uiso 1 1 calc R . .
C21 C 0.4132(6) 0.6056(14) 0.2138(7) 0.217(8) Uani 1 1 d . . .
H21A H 0.3985 0.6583 0.2046 0.261 Uiso 1 1 calc R . .
H21B H 0.3976 0.5888 0.2443 0.261 Uiso 1 1 calc R . .
C22 C 0.4695(7) 0.6100(13) 0.2183(7) 0.248(9) Uani 1 1 d . . .
H22A H 0.4803 0.6028 0.2521 0.298 Uiso 1 1 calc R . .
H22B H 0.4820 0.6630 0.2075 0.298 Uiso 1 1 calc R . .
C23 C 0.6560(6) 0.6050(13) 0.1381(6) 0.214(8) Uani 1 1 d . . .
H23A H 0.6758 0.6091 0.1687 0.257 Uiso 1 1 calc R . .
H23B H 0.6681 0.5566 0.1211 0.257 Uiso 1 1 calc R . .
C24 C 0.6654(7) 0.6725(14) 0.1103(8) 0.236(9) Uani 1 1 d . . .
H24A H 0.6912 0.7075 0.1266 0.283 Uiso 1 1 calc R . .
H24B H 0.6799 0.6562 0.0791 0.283 Uiso 1 1 calc R . .
C25 C 0.6210(9) 0.7119(13) 0.1033(9) 0.296(14) Uani 1 1 d . . .
H25A H 0.6109 0.7113 0.0690 0.355 Uiso 1 1 calc R . .
H25B H 0.6248 0.7683 0.1138 0.355 Uiso 1 1 calc R . .
C26 C 0.5809(7) 0.6703(12) 0.1321(9) 0.258(11) Uani 1 1 d . . .
H26A H 0.5714 0.7037 0.1599 0.310 Uiso 1 1 calc R . .
H26B H 0.5490 0.6610 0.1125 0.310 Uiso 1 1 calc R . .
C27 C 0.5685(8) 0.3370(9) 0.1791(6) 0.216(8) Uani 1 1 d . . .
H27A H 0.5314 0.3338 0.1887 0.259 Uiso 1 1 calc R . .
H27B H 0.5904 0.3317 0.2084 0.259 Uiso 1 1 calc R . .
C28 C 0.5798(7) 0.2714(9) 0.1471(10) 0.206(8) Uani 1 1 d . . .
H28A H 0.6059 0.2347 0.1617 0.247 Uiso 1 1 calc R . .
H28B H 0.5476 0.2408 0.1394 0.247 Uiso 1 1 calc R . .
C29 C 0.5998(12) 0.3076(14) 0.1059(9) 0.298(15) Uani 1 1 d . . .
H29A H 0.5773 0.2960 0.0777 0.358 Uiso 1 1 calc R . .
H29B H 0.6357 0.2884 0.0996 0.358 Uiso 1 1 calc R . .
C30 C 0.5999(18) 0.3941(13) 0.1170(9) 0.45(3) Uani 1 1 d . . .
H30A H 0.6365 0.4133 0.1178 0.538 Uiso 1 1 calc R . .
H30B H 0.5813 0.4227 0.0909 0.538 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
Yb N2 2.199(4) . ?
Yb N3 2.214(5) . ?
Yb N1 2.219(5) . ?
Yb Cl 2.5519(16) . ?
Li O2 1.897(15) . ?
Li O3 1.905(17) . ?
Li O1 1.935(16) . ?
Li Cl 2.353(14) . ?
Si1 N1 1.714(5) . ?
Si1 C3 1.842(9) . ?
Si1 C1 1.862(9) . ?
Si1 C2 1.881(8) . ?
Si2 N1 1.709(5) . ?
Si2 C5 1.853(9) . ?
Si2 C6 1.870(8) . ?
Si2 C4 1.902(9) . ?
Si3 N2 1.738(5) . ?
Si3 C7 1.836(8) . ?
Si3 C8 1.855(10) . ?
Si3 C9 1.867(9) . ?
Si4 N2 1.705(5) . ?
Si4 C12 1.849(9) . ?
Si4 C11 1.858(11) . ?
Si4 C10 1.863(9) . ?
Si5 N3 1.707(6) . ?
Si5 C15 1.851(9) . ?
Si5 C13 1.872(10) . ?
Si5 C14 1.897(10) . ?
Si6 N3 1.738(5) . ?
Si6 C17 1.847(8) . ?
Si6 C18 1.847(9) . ?
Si6 C16 1.907(8) . ?
O1 C19 1.377(17) . ?
O1 C22 1.513(17) . ?
O2 C26 1.357(16) . ?
O2 C23 1.399(14) . ?
O3 C30 1.30(2) . ?
O3 C27 1.396(14) . ?
C19 C20 1.50(2) . ?
C20 C21 1.45(2) . ?
C21 C22 1.41(2) . ?
C23 C24 1.367(19) . ?
C24 C25 1.296(19) . ?
C25 C26 1.46(2) . ?
C27 C28 1.42(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.45(2) . ?
