#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063083.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_4063083
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498798
_journal_year                    2004
_chemical_formula_moiety         'C36 H69 La N2 O P2 Si4'
_chemical_formula_sum            'C36 H69 La N2 O P2 Si4'
_chemical_formula_weight         859.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.354(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0397(4)
_cell_length_b                   46.0149(15)
_cell_length_c                   9.6889(3)
_cell_measurement_temperature    160(2)
_cell_volume                     4552.0(3)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.254
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
La1 La 0.57460(2) 0.134643(5) 0.75528(2) 0.01840(7) Uani 1 1 d . . .
P1 P 0.40880(10) 0.09376(2) 0.86774(11) 0.0210(2) Uani 1 1 d . . .
C1 C 0.3711(4) 0.05365(8) 0.8581(4) 0.0197(8) Uani 1 1 d . . .
H1A H 0.4566 0.0432 0.8870 0.024 Uiso 1 1 calc R . .
Si1 Si 0.30422(12) 0.04547(3) 1.00597(13) 0.0276(3) Uani 1 1 d . . .
C2 C 0.1318(6) 0.05830(13) 0.9483(7) 0.0576(16) Uani 1 1 d . . .
H2A H 0.1276 0.0791 0.9256 0.086 Uiso 1 1 calc R . .
H2B H 0.1012 0.0549 1.0295 0.086 Uiso 1 1 calc R . .
H2C H 0.0760 0.0476 0.8593 0.086 Uiso 1 1 calc R . .
C3 C 0.3088(6) 0.00552(10) 1.0470(6) 0.0456(13) Uani 1 1 d . . .
H3A H 0.2882 0.0024 1.1358 0.068 Uiso 1 1 calc R . .
H3B H 0.3964 -0.0021 1.0650 0.068 Uiso 1 1 calc R . .
H3C H 0.2441 -0.0046 0.9616 0.068 Uiso 1 1 calc R . .
C4 C 0.4042(6) 0.06213(13) 1.1887(6) 0.0590(17) Uani 1 1 d . . .
H4A H 0.4097 0.0832 1.1764 0.089 Uiso 1 1 calc R . .
H4B H 0.4925 0.0538 1.2256 0.089 Uiso 1 1 calc R . .
H4C H 0.3632 0.0583 1.2605 0.089 Uiso 1 1 calc R . .
Si2 Si 0.26669(11) 0.04154(3) 0.66342(13) 0.0252(3) Uani 1 1 d . . .
C5 C 0.1369(5) 0.06840(11) 0.5633(6) 0.0424(12) Uani 1 1 d . . .
H5A H 0.1757 0.0846 0.5287 0.064 Uiso 1 1 calc R . .
H5B H 0.0970 0.0758 0.6312 0.064 Uiso 1 1 calc R . .
H5C H 0.0697 0.0590 0.4775 0.064 Uiso 1 1 calc R . .
C6 C 0.3684(5) 0.03532(11) 0.5495(5) 0.0384(11) Uani 1 1 d . . .
H6A H 0.4137 0.0534 0.5443 0.058 Uiso 1 1 calc R . .
H6B H 0.3117 0.0293 0.4485 0.058 Uiso 1 1 calc R . .
H6C H 0.4331 0.0201 0.5961 0.058 Uiso 1 1 calc R . .
C7 C 0.1858(5) 0.00553(11) 0.6615(6) 0.0449(13) Uani 1 1 d . . .
H7A H 0.1383 -0.0007 0.5581 0.067 Uiso 1 1 calc R . .
H7B H 0.1243 0.0074 0.7120 0.067 Uiso 1 1 calc R . .
H7C H 0.2526 -0.0090 0.7135 0.067 Uiso 1 1 calc R . .
C8 C 0.5671(4) 0.09701(8) 1.0239(4) 0.0200(8) Uani 1 1 d . . .
C9 C 0.6619(4) 0.07462(9) 1.0697(4) 0.0249(9) Uani 1 1 d . . .
H9A H 0.6415 0.0564 1.0202 0.030 Uiso 1 1 calc R . .
C10 C 0.7832(4) 0.07819(10) 1.1834(5) 0.0323(10) Uani 1 1 d . . .
H10A H 0.8446 0.0627 1.2091 0.039 Uiso 1 1 calc R . .
C11 C 0.8155(5) 0.10433(10) 1.2601(5) 0.0340(11) Uani 1 1 d . . .
H11A H 0.8992 0.1070 1.3372 0.041 Uiso 1 1 calc R . .
C12 C 0.7250(4) 0.12630(9) 1.2231(5) 0.0300(10) Uani 1 1 d . . .
H12A H 0.7458 0.1439 1.2784 0.036 Uiso 1 1 calc R . .
C13 C 0.6031(4) 0.12353(9) 1.1064(4) 0.0228(9) Uani 1 1 d . . .
C14 C 0.5066(4) 0.14824(9) 1.0725(4) 0.0257(9) Uani 1 1 d . . .
H14A H 0.4173 0.1403 1.0465 0.031 Uiso 1 1 calc R . .
H14B H 0.5273 0.1605 1.1625 0.031 Uiso 1 1 calc R . .
N1 N 0.5098(3) 0.16639(7) 0.9472(4) 0.0206(7) Uani 1 1 d . . .
C15 C 0.6245(4) 0.18620(9) 1.0027(5) 0.0285(10) Uani 1 1 d . . .
H15A H 0.6153 0.1994 1.0775 0.043 Uiso 1 1 calc R . .
H15B H 0.6291 0.1975 0.9192 0.043 Uiso 1 1 calc R . .
H15C H 0.7048 0.1747 1.0478 0.043 Uiso 1 1 calc R . .
C16 C 0.3900(4) 0.18450(9) 0.8880(5) 0.0324(10) Uani 1 1 d . . .
H16A H 0.3835 0.1965 0.9685 0.049 Uiso 1 1 calc R . .
H16B H 0.3129 0.1719 0.8479 0.049 Uiso 1 1 calc R . .
H16C H 0.3944 0.1971 0.8084 0.049 Uiso 1 1 calc R . .
P2 P 0.66682(9) 0.17893(2) 0.59111(11) 0.0183(2) Uani 1 1 d . . .
C17 C 0.8304(4) 0.19202(8) 0.7258(4) 0.0173(8) Uani 1 1 d . . .
H17A H 0.8122 0.2046 0.7999 0.021 Uiso 1 1 calc R . .
Si3 Si 0.90854(10) 0.21617(2) 0.62730(13) 0.0221(2) Uani 1 1 d . . .
C18 C 0.9134(5) 0.19884(11) 0.4544(5) 0.0409(12) Uani 1 1 d . . .
H18A H 0.9561 0.1798 0.4794 0.061 Uiso 1 1 calc R . .
H18B H 0.9627 0.2113 0.4122 0.061 Uiso 1 1 calc R . .
H18C H 0.8238 0.1964 0.3811 0.061 Uiso 1 1 calc R . .
C19 C 1.0797(4) 0.22686(11) 0.7502(6) 0.0428(12) Uani 1 1 d . . .
H19A H 1.1364 0.2097 0.7723 0.064 Uiso 1 1 calc R . .
H19B H 1.0797 0.2351 0.8435 0.064 Uiso 1 1 calc R . .
H19C H 1.1123 0.2414 0.6989 0.064 Uiso 1 1 calc R . .
C20 C 0.8172(4) 0.25120(9) 0.5697(5) 0.0346(11) Uani 1 1 d . . .
H20A H 0.7253 0.2471 0.5078 0.052 Uiso 1 1 calc R . .
H20B H 0.8564 0.2628 0.5125 0.052 Uiso 1 1 calc R . .
H20C H 0.8221 0.2620 0.6587 0.052 Uiso 1 1 calc R . .
Si4 Si 0.92699(10) 0.15961(2) 0.83410(12) 0.0204(2) Uani 1 1 d . . .
C21 C 0.8208(4) 0.13441(10) 0.8838(5) 0.0286(9) Uani 1 1 d . . .
H21A H 0.8407 0.1372 0.9915 0.034 Uiso 1 1 calc R . .
H21B H 0.8501 0.1145 0.8725 0.034 Uiso 1 1 calc R . .
C22 C 1.0078(5) 0.14040(10) 0.7206(6) 0.0408(12) Uani 1 1 d . . .
H22A H 1.0571 0.1236 0.7766 0.061 Uiso 1 1 calc R . .
H22B H 1.0677 0.1538 0.6996 0.061 Uiso 1 1 calc R . .
H22C H 0.9408 0.1337 0.6265 0.061 Uiso 1 1 calc R . .
C23 C 1.0623(5) 0.17362(11) 1.0071(5) 0.0449(13) Uani 1 1 d . . .
H23A H 1.1155 0.1573 1.0628 0.067 Uiso 1 1 calc R . .
H23B H 1.0242 0.1838 1.0699 0.067 Uiso 1 1 calc R . .
H23C H 1.1175 0.1871 0.9786 0.067 Uiso 1 1 calc R . .
C24 C 0.5492(4) 0.20604(8) 0.5978(4) 0.0198(8) Uani 1 1 d . . .
C25 C 0.5793(4) 0.23108(8) 0.6879(4) 0.0218(8) Uani 1 1 d . . .
H25A H 0.6682 0.2348 0.7491 0.026 Uiso 1 1 calc R . .
C26 C 0.4845(4) 0.25057(9) 0.6908(5) 0.0299(10) Uani 1 1 d . . .
H26A H 0.5089 0.2670 0.7551 0.036 Uiso 1 1 calc R . .
C27 C 0.3541(4) 0.24613(10) 0.5999(5) 0.0332(11) Uani 1 1 d . . .
H27A H 0.2885 0.2594 0.6012 0.040 Uiso 1 1 calc R . .
C28 C 0.3212(4) 0.22206(10) 0.5073(5) 0.0317(10) Uani 1 1 d . . .
H28A H 0.2324 0.2193 0.4426 0.038 Uiso 1 1 calc R . .
C29 C 0.4140(4) 0.20187(9) 0.5061(4) 0.0236(9) Uani 1 1 d . . .
C30 C 0.3748(4) 0.17595(9) 0.4072(5) 0.0270(9) Uani 1 1 d . . .
H30A H 0.4373 0.1734 0.3572 0.032 Uiso 1 1 calc R . .
H30B H 0.2870 0.1794 0.3290 0.032 Uiso 1 1 calc R . .
N2 N 0.3712(3) 0.14872(7) 0.4897(4) 0.0237(7) Uani 1 1 d . . .
C31 C 0.3643(5) 0.12356(10) 0.3933(5) 0.0367(11) Uani 1 1 d . . .
H31A H 0.2850 0.1250 0.3023 0.055 Uiso 1 1 calc R . .
H31B H 0.3615 0.1056 0.4466 0.055 Uiso 1 1 calc R . .
H31C H 0.4416 0.1233 0.3669 0.055 Uiso 1 1 calc R . .
C32 C 0.2522(4) 0.14925(10) 0.5251(5) 0.0316(10) Uani 1 1 d . . .
H32A H 0.1744 0.1478 0.4326 0.047 Uiso 1 1 calc R . .
H32B H 0.2492 0.1675 0.5760 0.047 Uiso 1 1 calc R . .
H32C H 0.2541 0.1328 0.5903 0.047 Uiso 1 1 calc R . .
O1 O 0.6281(3) 0.08861(6) 0.6422(3) 0.0272(6) Uani 1 1 d . . .
C33 C 0.6882(4) 0.09114(10) 0.5314(5) 0.0292(10) Uani 1 1 d . . .
H33A H 0.7281 0.1106 0.5365 0.035 Uiso 1 1 calc R . .
H33B H 0.6220 0.0881 0.4294 0.035 Uiso 1 1 calc R . .
C34 C 0.7909(5) 0.06794(11) 0.5702(6) 0.0405(12) Uani 1 1 d . . .
H34A H 0.8766 0.0754 0.6391 0.049 Uiso 1 1 calc R . .
H34B H 0.8004 0.0602 0.4795 0.049 Uiso 1 1 calc R . .
C35 C 0.7393(5) 0.04484(10) 0.6451(6) 0.0406(12) Uani 1 1 d . . .
H35A H 0.6714 0.0327 0.5709 0.049 Uiso 1 1 calc R . .
H35B H 0.8106 0.0322 0.7105 0.049 Uiso 1 1 calc R . .
C36 C 0.6823(5) 0.06319(10) 0.7342(5) 0.0337(10) Uani 1 1 d . . .
H36A H 0.6130 0.0524 0.7541 0.040 Uiso 1 1 calc R . .
H36B H 0.7511 0.0689 0.8307 0.040 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
La1 P1 3.0974(10) . ?
La1 N1 2.668(3) . ?
La1 P2 2.9919(10) . ?
La1 C21 2.522(4) . ?
La1 N2 2.773(3) . ?
La1 O1 2.555(3) . ?
P1 C1 1.886(4) . ?
P1 C8 1.832(4) . ?
C1 Si1 1.883(4) . ?
C1 Si2 1.882(4) . ?
Si1 C2 1.864(5) . ?
Si1 C3 1.877(5) . ?
Si1 C4 1.859(5) . ?
Si2 C5 1.861(5) . ?
Si2 C6 1.872(5) . ?
Si2 C7 1.879(5) . ?
C8 C9 1.415(6) . ?
C8 C13 1.429(5) . ?
C9 C10 1.382(6) . ?
C10 C11 1.387(6) . ?
C11 C12 1.370(6) . ?
C12 C13 1.396(6) . ?
C13 C14 1.507(6) . ?
C14 N1 1.484(5) . ?
N1 C15 1.485(5) . ?
N1 C16 1.481(5) . ?
P2 C17 1.880(4) . ?
P2 C24 1.820(4) . ?
C17 Si3 1.875(4) . ?
C17 Si4 1.900(4) . ?
Si3 C18 1.874(5) . ?
Si3 C19 1.876(5) . ?
Si3 C20 1.870(4) . ?
Si4 C21 1.839(4) . ?
Si4 C22 1.879(5) . ?
Si4 C23 1.885(5) . ?
C24 C25 1.407(6) . ?
C24 C29 1.430(5) . ?
C25 C26 1.387(6) . ?
C26 C27 1.388(6) . ?
C27 C28 1.384(7) . ?
C28 C29 1.387(6) . ?
C29 C30 1.487(6) . ?
C30 N2 1.495(5) . ?
N2 C31 1.471(5) . ?
N2 C32 1.479(5) . ?
O1 C33 1.466(5) . ?
O1 C36 1.454(5) . ?
C33 C34 1.497(6) . ?
C34 C35 1.515(6) . ?
C35 C36 1.506(6) . ?
