#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063081.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_4063081
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498798
_journal_year                    2004
_chemical_formula_moiety         'C36 H71 La N2 O P2 Si4'
_chemical_formula_sum            'C36 H71 La N2 O P2 Si4'
_chemical_formula_weight         861.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5498(8)
_cell_length_b                   12.7735(7)
_cell_length_c                   24.8213(13)
_cell_measurement_temperature    160(2)
_cell_volume                     4695.5(4)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.218
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4063081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
La1 La 1.5000 1.301924(13) 0.7500 0.02417(6) Uani 1 2 d S . .
P1 P 1.39189(4) 1.33134(4) 0.83242(2) 0.02822(12) Uani 1 1 d . . .
C1 C 1.42975(14) 1.33807(16) 0.91209(8) 0.0252(4) Uani 1 1 d . . .
H1A H 1.4830 1.3861 0.9241 0.030 Uiso 1 1 calc R . .
Si1 Si 1.46777(4) 1.20468(5) 0.94195(3) 0.03261(14) Uani 1 1 d . . .
C2 C 1.57405(19) 1.1663(2) 0.92760(14) 0.0538(7) Uani 1 1 d . . .
H2A H 1.5906 1.0949 0.9414 0.081 Uiso 1 1 calc R . .
H2B H 1.6225 1.2147 0.9471 0.081 Uiso 1 1 calc R . .
H2C H 1.5650 1.1690 0.8868 0.081 Uiso 1 1 calc R . .
C3 C 1.3815(2) 1.1025(2) 0.91044(16) 0.0634(9) Uani 1 1 d . . .
H3A H 1.4086 1.0329 0.9199 0.095 Uiso 1 1 calc R . .
H3B H 1.3601 1.1109 0.8692 0.095 Uiso 1 1 calc R . .
H3C H 1.3306 1.1099 0.9256 0.095 Uiso 1 1 calc R . .
C4 C 1.4928(3) 1.1995(3) 1.02054(13) 0.0707(10) Uani 1 1 d . . .
H4A H 1.5216 1.1326 1.0348 0.106 Uiso 1 1 calc R . .
H4B H 1.4364 1.2062 1.0301 0.106 Uiso 1 1 calc R . .
H4C H 1.5334 1.2571 1.0379 0.106 Uiso 1 1 calc R . .
Si2 Si 1.33624(4) 1.39791(5) 0.93551(2) 0.02958(13) Uani 1 1 d . . .
C5 C 1.3742(2) 1.4271(2) 1.01327(11) 0.0550(7) Uani 1 1 d . . .
H5A H 1.3272 1.4671 1.0230 0.082 Uiso 1 1 calc R . .
H5B H 1.4300 1.4682 1.0228 0.082 Uiso 1 1 calc R . .
H5C H 1.3851 1.3613 1.0346 0.082 Uiso 1 1 calc R . .
C6 C 1.2976(2) 1.5274(2) 0.90264(13) 0.0537(8) Uani 1 1 d . . .
H6A H 1.2762 1.5200 0.8614 0.080 Uiso 1 1 calc R . .
H6B H 1.3480 1.5771 0.9132 0.080 Uiso 1 1 calc R . .
H6C H 1.2484 1.5534 0.9160 0.080 Uiso 1 1 calc R . .
C7 C 1.23601(19) 1.3102(2) 0.91880(14) 0.0520(7) Uani 1 1 d . . .
H7A H 1.2178 1.2918 0.8786 0.078 Uiso 1 1 calc R . .
H7B H 1.1861 1.3462 0.9274 0.078 Uiso 1 1 calc R . .
H7C H 1.2513 1.2463 0.9416 0.078 Uiso 1 1 calc R . .
C8 C 1.39903(14) 1.46557(15) 0.80873(8) 0.0251(4) Uani 1 1 d . . .
C9 C 1.45473(15) 1.54395(17) 0.84185(9) 0.0310(4) Uani 1 1 d . . .
H9A H 1.4929 1.5264 0.8785 0.037 Uiso 1 1 calc R . .
C10 C 1.45551(17) 1.64518(18) 0.82264(10) 0.0369(5) Uani 1 1 d . . .
H10A H 1.4937 1.6958 0.8462 0.044 Uiso 1 1 calc R . .
C11 C 1.40135(19) 1.67352(18) 0.76954(11) 0.0399(6) Uani 1 1 d . . .
H11A H 1.4016 1.7435 0.7566 0.048 Uiso 1 1 calc R . .
C12 C 1.34690(16) 1.59913(18) 0.73552(10) 0.0355(5) Uani 1 1 d . . .
H12A H 1.3095 1.6185 0.6989 0.043 Uiso 1 1 calc R . .
C13 C 1.34539(14) 1.49592(16) 0.75360(8) 0.0269(4) Uani 1 1 d . . .
C14 C 1.28324(14) 1.41783(17) 0.71606(9) 0.0287(4) Uani 1 1 d . . .
H14A H 1.2552 1.3742 0.7391 0.034 Uiso 1 1 calc R . .
H14B H 1.2343 1.4555 0.6877 0.034 Uiso 1 1 calc R . .
N1 N 1.33127(11) 1.34870(14) 0.68630(7) 0.0267(3) Uani 1 1 d . . .
C15 C 1.34293(16) 1.40496(19) 0.63730(9) 0.0355(5) Uani 1 1 d . . .
H15A H 1.2838 1.4161 0.6092 0.053 Uiso 1 1 calc R . .
H15B H 1.3811 1.3635 0.6204 0.053 Uiso 1 1 calc R . .
H15C H 1.3717 1.4728 0.6496 0.053 Uiso 1 1 calc R . .
C16 C 1.27791(16) 1.2530(2) 0.66728(11) 0.0398(5) Uani 1 1 d . . .
H16A H 1.2175 1.2720 0.6429 0.060 Uiso 1 1 calc R . .
H16B H 1.2728 1.2142 0.7002 0.060 Uiso 1 1 calc R . .
H16C H 1.3079 1.2092 0.6460 0.060 Uiso 1 1 calc R . .
O1 O 1.5000 1.13842(16) 0.7500 0.0368(5) Uani 1 2 d S . .
C17 C 1.5000 1.0269(2) 0.7500 0.0375(7) Uani 1 2 d S . .
C18 C 1.5937(5) 0.9918(5) 0.7858(3) 0.0654(19) Uani 0.50 1 d P . .
H18A H 1.6390 1.0186 0.7692 0.098 Uiso 0.50 1 calc PR . .
H18B H 1.5962 0.9151 0.7870 0.098 Uiso 0.50 1 calc PR . .
H18C H 1.6060 1.0191 0.8244 0.098 Uiso 0.50 1 calc PR . .
C19 C 1.4279(6) 0.9961(5) 0.7775(4) 0.074(2) Uani 0.50 1 d P . .
H19A H 1.3687 1.0204 0.7539 0.111 Uiso 0.50 1 calc PR . .
H19B H 1.4420 1.0284 0.8150 0.111 Uiso 0.50 1 calc PR . .
H19C H 1.4269 0.9198 0.7813 0.111 Uiso 0.50 1 calc PR . .
C20 C 1.4792(5) 0.9805(5) 0.6915(3) 0.0599(16) Uani 0.50 1 d P . .
H20A H 1.5229 1.0066 0.6734 0.090 Uiso 0.50 1 calc PR . .
H20B H 1.4182 1.0009 0.6688 0.090 Uiso 0.50 1 calc PR . .
H20C H 1.4832 0.9040 0.6942 0.090 Uiso 0.50 1 calc PR . .
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
La1 P1 3.0412(6) . ?
La1 P1 3.0412(6) 2_856 ?
La1 N1 2.6854(17) . ?
La1 N1 2.6854(17) 2_856 ?
La1 O1 2.089(2) . ?
P1 C1 1.885(2) . ?
P1 C8 1.827(2) . ?
C1 Si1 1.880(2) . ?
C1 Si2 1.885(2) . ?
Si1 C2 1.859(3) . ?
Si1 C3 1.864(3) . ?
Si1 C4 1.870(3) . ?
Si2 C5 1.876(3) . ?
Si2 C6 1.861(3) . ?
Si2 C7 1.861(3) . ?
C8 C9 1.412(3) . ?
C8 C13 1.422(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.379(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.395(3) . ?
C13 C14 1.499(3) . ?
C14 N1 1.490(3) . ?
N1 C15 1.471(3) . ?
N1 C16 1.472(3) . ?
O1 C17 1.424(4) . ?
C17 C18 1.524(6) . ?
C17 C18 1.524(6) 2_856 ?
C17 C19 1.531(6) . ?
C17 C19 1.531(6) 2_856 ?
C17 C20 1.510(6) . ?
C17 C20 1.510(6) 2_856 ?
