#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062936.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_4062936
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049778+
_journal_year                    2004
_chemical_formula_sum            'C33 H63 B10 Cl2 Li N O4 Si Yb'
_chemical_formula_weight         924.91
_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                91.2350(10)
_cell_angle_beta                 99.0280(10)
_cell_angle_gamma                92.6010(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4817(7)
_cell_length_b                   11.2536(8)
_cell_length_c                   21.2163(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2468.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.245
_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               4062936
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
Yb1 Yb 0.707178(11) 0.535421(10) 0.676225(5) 0.04479(4) Uani 1 1 d . . .
Si1 Si 0.68759(9) 0.86969(8) 0.68793(5) 0.0601(3) Uani 1 1 d . . .
Cl1 Cl 0.82456(11) 0.39099(9) 0.74911(5) 0.0876(3) Uani 1 1 d . . .
Cl2 Cl 0.46705(8) 0.50285(9) 0.64124(4) 0.0706(3) Uani 1 1 d . . .
N1 N 0.7016(3) 0.3602(3) 0.59257(14) 0.0682(9) Uani 1 1 d . . .
C1 C 0.6505(3) 0.6550(3) 0.76880(13) 0.0491(8) Uani 1 1 d . . .
C2 C 0.6480(3) 0.8042(3) 0.76600(15) 0.0562(9) Uani 1 1 d . . .
C3 C 0.7987(5) 1.0043(3) 0.7093(2) 0.0945(16) Uani 1 1 d . . .
H3A H 0.8201 1.0387 0.6711 0.142 Uiso 1 1 calc R . .
H3B H 0.8763 0.9818 0.7358 0.142 Uiso 1 1 calc R . .
H3C H 0.7566 1.0615 0.7322 0.142 Uiso 1 1 calc R . .
C4 C 0.5349(4) 0.9124(4) 0.6375(2) 0.0972(15) Uani 1 1 d . . .
H4A H 0.5545 0.9443 0.5984 0.146 Uiso 1 1 calc R . .
H4B H 0.4948 0.9713 0.6601 0.146 Uiso 1 1 calc R . .
H4C H 0.4771 0.8434 0.6282 0.146 Uiso 1 1 calc R . .
C11 C 0.7603(3) 0.7524(3) 0.64497(15) 0.0540(9) Uani 1 1 d . . .
C12 C 0.7020(3) 0.6879(3) 0.58937(14) 0.0553(9) Uani 1 1 d . . .
H12A H 0.6219 0.7106 0.5630 0.066 Uiso 1 1 calc R . .
C13 C 0.7832(3) 0.6042(3) 0.56924(14) 0.0601(10) Uani 1 1 d . . .
C14 C 1.0269(3) 0.5730(4) 0.61117(18) 0.0745(12) Uani 1 1 d . . .
H14A H 1.0382 0.5142 0.5814 0.089 Uiso 1 1 calc R . .
C15 C 1.1290(4) 0.6168(4) 0.6566(2) 0.0958(16) Uani 1 1 d . . .
H15A H 1.2099 0.5861 0.6567 0.115 Uiso 1 1 calc R . .
C16 C 1.1162(3) 0.7028(4) 0.7011(2) 0.0812(13) Uani 1 1 d . . .
H16A H 1.1883 0.7288 0.7302 0.097 Uiso 1 1 calc R . .
C17 C 1.0014(3) 0.7515(3) 0.70402(17) 0.0659(11) Uani 1 1 d . . .
H17A H 0.9942 0.8096 0.7349 0.079 Uiso 1 1 calc R . .
C18 C 0.8893(3) 0.7108(3) 0.65778(14) 0.0536(9) Uani 1 1 d . . .
C19 C 0.9038(3) 0.6216(3) 0.61193(15) 0.0579(9) Uani 1 1 d . . .
C20 C 0.7540(4) 0.5163(4) 0.51606(16) 0.0778(13) Uani 1 1 d . . .
H20A H 0.8346 0.4856 0.5071 0.093 Uiso 1 1 calc R . .
H20B H 0.7147 0.5560 0.4783 0.093 Uiso 1 1 calc R . .
C21 C 0.6649(4) 0.4129(4) 0.52845(16) 0.0777(12) Uani 1 1 d . . .
H21A H 0.5775 0.4396 0.5250 0.093 Uiso 1 1 calc R . .
H21B H 0.6653 0.3514 0.4957 0.093 Uiso 1 1 calc R . .
C22 C 0.6108(4) 0.2625(4) 0.6012(2) 0.0901(15) Uani 1 1 d . . .
H22A H 0.6133 0.2012 0.5693 0.135 Uiso 1 1 calc R . .
H22B H 0.5251 0.2910 0.5972 0.135 Uiso 1 1 calc R . .
H22C H 0.6342 0.2308 0.6429 0.135 Uiso 1 1 calc R . .
C23 C 0.8326(4) 0.3048(4) 0.59635(19) 0.0824(13) Uani 1 1 d . . .
H23A H 0.8268 0.2412 0.5650 0.124 Uiso 1 1 calc R . .
H23B H 0.8573 0.2741 0.6381 0.124 Uiso 1 1 calc R . .
H23C H 0.8963 0.3642 0.5883 0.124 Uiso 1 1 calc R . .
B3 B 0.7678(4) 0.7415(4) 0.81428(18) 0.0601(12) Uani 1 1 d . . .
H3 H 0.8685 0.7421 0.8056 0.072 Uiso 1 1 calc R . .
B4 B 0.6949(4) 0.6190(4) 0.84767(18) 0.0661(12) Uani 1 1 d . . .
H4 H 0.7478 0.5394 0.8623 0.079 Uiso 1 1 calc R . .
B5 B 0.5335(4) 0.6080(4) 0.81272(18) 0.0637(12) Uani 1 1 d . . .
H5 H 0.4803 0.5213 0.8034 0.076 Uiso 1 1 calc R . .
B6 B 0.5057(3) 0.7227(4) 0.75967(19) 0.0603(11) Uani 1 1 d . . .
H6 H 0.4350 0.7121 0.7155 0.072 Uiso 1 1 calc R . .
B7 B 0.6968(4) 0.8716(4) 0.8391(2) 0.0730(13) Uani 1 1 d . . .
H7 H 0.7513 0.9579 0.8470 0.088 Uiso 1 1 calc R . .
B8 B 0.7263(5) 0.7572(4) 0.8926(2) 0.0784(15) Uani 1 1 d . . .
H8 H 0.7999 0.7683 0.9357 0.094 Uiso 1 1 calc R . .
B9 B 0.5767(5) 0.6706(4) 0.8915(2) 0.0810(15) Uani 1 1 d . . .
H9 H 0.5522 0.6256 0.9339 0.097 Uiso 1 1 calc R . .
B10 B 0.4597(4) 0.7346(4) 0.8371(2) 0.0821(15) Uani 1 1 d . . .
H10 H 0.3579 0.7311 0.8442 0.098 Uiso 1 1 calc R . .
B11 B 0.5323(4) 0.8595(4) 0.8046(2) 0.0767(14) Uani 1 1 d . . .
H11 H 0.4776 0.9380 0.7896 0.092 Uiso 1 1 calc R . .
B12 B 0.5792(5) 0.8299(5) 0.8859(2) 0.0878(16) Uani 1 1 d . . .
H12 H 0.5562 0.8886 0.9242 0.105 Uiso 1 1 calc R . .
O1 O 0.2042(3) 1.1104(3) 0.88549(18) 0.1229(13) Uani 1 1 d D A .
O2 O 0.4617(4) 1.2496(4) 0.87437(16) 0.1274(14) Uani 1 1 d . . .
O3 O 0.1992(4) 1.3813(3) 0.87477(17) 0.1432(17) Uani 1 1 d D . .
O4 O 0.2435(4) 1.2167(3) 0.75716(15) 0.1344(15) Uani 1 1 d D . .
C31 C 0.2775(6) 1.0255(5) 0.9163(4) 0.208(4) Uani 1 1 d D . .
C32 C 0.1942(7) 0.9562(12) 0.9546(5) 0.202(7) Uiso 0.50 1 d PD A 1
H32A H 0.2231 0.8761 0.9613 0.242 Uiso 0.50 1 calc PR A 1
H32B H 0.1920 0.9953 0.9956 0.242 Uiso 0.50 1 calc PR A 1
C32' C 0.1927(7) 0.9098(6) 0.9042(8) 0.217(8) Uiso 0.50 1 d PD A 2
H32C H 0.1901 0.8777 0.8612 0.260 Uiso 0.50 1 calc PR A 2
H32D H 0.2208 0.8499 0.9348 0.260 Uiso 0.50 1 calc PR A 2
C33 C 0.0693(6) 0.9559(6) 0.9137(5) 0.308(5) Uani 1 1 d D . .
C34 C 0.0768(6) 1.0842(7) 0.9005(6) 0.313(8) Uani 1 1 d D A .
H34A H 0.0114 1.1023 0.8648 0.376 Uiso 1 1 calc R . .
H34B H 0.0633 1.1311 0.9376 0.376 Uiso 1 1 calc R . .
C41 C 0.5713(7) 1.2345(7) 0.8404(3) 0.163(3) Uani 1 1 d . . .
H41A H 0.5820 1.2991 0.8119 0.196 Uiso 1 1 calc R . .
H41B H 0.5648 1.1589 0.8170 0.196 Uiso 1 1 calc R . .
C42 C 0.6813(7) 1.2385(8) 0.9004(5) 0.235(5) Uani 1 1 d . . .
H42A H 0.7035 1.1582 0.9119 0.282 Uiso 1 1 calc R . .
H42B H 0.7581 1.2806 0.8904 0.282 Uiso 1 1 calc R . .
C43 C 0.6377(9) 1.2974(11) 0.9525(5) 0.271(5) Uani 1 1 d . . .
H43A H 0.6605 1.2544 0.9915 0.325 Uiso 1 1 calc R . .
H43B H 0.6764 1.3776 0.9589 0.325 Uiso 1 1 calc R . .
C44 C 0.5092(8) 1.2998(9) 0.9369(4) 0.229(4) Uani 1 1 d . . .
H44A H 0.4842 1.3817 0.9388 0.275 Uiso 1 1 calc R . .
H44B H 0.4688 1.2562 0.9681 0.275 Uiso 1 1 calc R . .
C51 C 0.2276(8) 1.4346(8) 0.9375(4) 0.218(8) Uiso 0.50 1 d PD B 1
H51A H 0.3057 1.4859 0.9433 0.262 Uiso 0.50 1 calc PR B 1
H51B H 0.2336 1.3759 0.9706 0.262 Uiso 0.50 1 calc PR B 1
C51' C 0.0857(8) 1.3804(7) 0.9062(5) 0.166(5) Uiso 0.50 1 d PD B 2
H51C H 0.0882 1.3209 0.9387 0.199 Uiso 0.50 1 calc PR B 2
H51D H 0.0059 1.3695 0.8761 0.199 Uiso 0.50 1 calc PR B 2
C52 C 0.1055(8) 1.5050(6) 0.9344(3) 0.238(5) Uiso 1 1 d D . .
C53 C 0.0993(6) 1.5620(6) 0.8725(3) 0.253(5) Uani 1 1 d D B .
H53A H 0.0105 1.5677 0.8519 0.304 Uiso 1 1 calc R . .
H53B H 0.1416 1.6408 0.8772 0.304 Uiso 1 1 calc R . .
C54 C 0.1688(7) 1.4809(5) 0.8371(3) 0.178(3) Uani 1 1 d D B .
H54A H 0.1154 1.4557 0.7971 0.214 Uiso 1 1 calc R . .
H54B H 0.2474 1.5206 0.8277 0.214 Uiso 1 1 calc R . .
C61 C 0.1544(10) 1.1299(8) 0.7276(3) 0.287(6) Uiso 1 1 d D B .
H61A H 0.0741 1.1317 0.7448 0.344 Uiso 1 1 calc R . .
H61B H 0.1882 1.0513 0.7332 0.344 Uiso 1 1 calc R . .
C62 C 0.1338(8) 1.1601(9) 0.6593(3) 0.301(7) Uani 1 1 d D . .
H62A H 0.1319 1.0885 0.6328 0.361 Uiso 1 1 calc R B .
H62B H 0.0520 1.1974 0.6484 0.361 Uiso 1 1 calc R . .
C63 C 0.2380(6) 1.2399(8) 0.6488(3) 0.295(4) Uani 1 1 d D B .
H63A H 0.2086 1.3192 0.6398 0.354 Uiso 1 1 calc R . .
H63B H 0.2797 1.2115 0.6141 0.354 Uiso 1 1 calc R . .
C64 C 0.3251(8) 1.2382(13) 0.7105(3) 0.300(7) Uiso 1 1 d D B .
H64A H 0.3857 1.1756 0.7101 0.361 Uiso 1 1 calc R . .
H64B H 0.3735 1.3138 0.7194 0.361 Uiso 1 1 calc R . .
Li1 Li 0.2787(9) 1.2402(8) 0.8463(4) 0.107(3) Uani 1 1 d . A .
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
Yb1 Cl1 2.4979(10) . ?
Yb1 Cl2 2.5176(8) . ?
Yb1 C1 2.520(3) . ?
Yb1 C12 2.541(3) . ?
Yb1 C11 2.602(3) . ?
Yb1 N1 2.617(3) . ?
Yb1 C13 2.641(3) . ?
Yb1 C18 2.760(3) . ?
Yb1 C19 2.794(3) . ?
Si1 C11 1.847(3) . ?
Si1 C4 1.868(4) . ?
Si1 C3 1.871(4) . ?
Si1 C2 1.924(3) . ?
N1 C22 1.455(5) . ?
N1 C21 1.497(5) . ?
N1 C23 1.526(5) . ?
C1 C2 1.682(4) . ?
C1 B3 1.693(5) . ?
C1 B6 1.713(5) . ?
C1 B5 1.724(5) . ?
C1 B4 1.727(5) . ?
C2 B3 1.683(5) . ?
C2 B6 1.700(5) . ?
C2 B11 1.699(6) . ?
C2 B7 1.706(5) . ?
C11 C12 1.410(4) . ?
C11 C18 1.438(4) . ?
C12 C13 1.402(5) . ?
C13 C19 1.437(4) . ?
C13 C20 1.471(5) . ?
C14 C15 1.387(5) . ?
C14 C19 1.426(5) . ?
C15 C16 1.364(6) . ?
C16 C17 1.354(5) . ?
C17 C18 1.457(4) . ?
C18 C19 1.413(5) . ?
C20 C21 1.512(6) . ?
B3 B4 1.761(6) . ?
B3 B7 1.779(6) . ?
B3 B8 1.790(6) . ?
B4 B5 1.734(6) . ?
B4 B9 1.771(7) . ?
B4 B8 1.796(6) . ?
B5 B6 1.735(6) . ?
B5 B10 1.757(7) . ?
B5 B9 1.783(6) . ?
B6 B11 1.781(6) . ?
B6 B10 1.787(6) . ?
B7 B8 1.740(7) . ?
B7 B12 1.753(7) . ?
B7 B11 1.763(6) . ?
B8 B12 1.766(7) . ?
B8 B9 1.805(7) . ?
B9 B10 1.741(7) . ?
B9 B12 1.799(7) . ?
B10 B11 1.772(7) . ?
B10 B12 1.793(7) . ?
B11 B12 1.761(7) . ?
O1 C31 1.366(7) . ?
O1 C34 1.440(8) . ?
O1 Li1 1.894(10) . ?
O2 C44 1.437(8) . ?
O2 C41 1.463(8) . ?
O2 Li1 1.915(10) . ?
O3 C54 1.409(7) . ?
O3 C51 1.430(8) . ?
O3 C51' 1.452(10) . ?
O3 Li1 1.954(10) . ?
O4 C61 1.388(9) . ?
O4 C64 1.424(9) . ?
O4 Li1 1.879(8) . ?
C31 C32 1.490(11) . ?
C31 C32' 1.536(8) . ?
C32 C33 1.453(10) . ?
C32' C33 1.456(10) . ?
C33 C34 1.477(9) . ?
C41 C42 1.577(10) . ?
C42 C43 1.423(14) . ?
C43 C44 1.338(12) . ?
C51 C52 1.529(10) . ?
C51' C52 1.505(10) . ?
C52 C53 1.466(9) . ?
C53 C54 1.460(9) . ?
C61 C62 1.480(9) . ?
C62 C63 1.431(10) . ?
C63 C64 1.475(9) . ?
