#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060421.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_4060421
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum            'C41.5 H52 Lu N2 P2 Si2'
_[local]_cod_chemical_formula_sum_orig 'C41.50 H52 Lu N2 P2 Si2'
_chemical_formula_weight  871.94
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  9.351(2)
_cell_length_b  9.500(2)
_cell_length_c  22.700(5)
_cell_angle_alpha  93.619(5)
_cell_angle_beta  92.852(5)
_cell_angle_gamma  99.437(5)
_cell_volume  1981.7(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.461
_diffrn_ambient_temperature  173(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
Lu Lu 0.539565(9) 0.775943(9) 0.743258(4) 0.01579(3) Uani 1 1 d . . .
P1 P 0.77048(6) 0.88096(6) 0.65951(2) 0.01521(9) Uani 1 1 d . . .
P2 P 0.82938(6) 0.95091(6) 0.79426(2) 0.01481(9) Uani 1 1 d . . .
Si1 Si 0.51030(7) 1.04075(7) 0.63956(3) 0.02240(12) Uani 1 1 d . . .
Si2 Si 0.61410(7) 1.03252(7) 0.87633(3) 0.02122(12) Uani 1 1 d . . .
N1 N 0.61096(19) 0.91688(19) 0.66426(8) 0.0179(3) Uani 1 1 d . . .
N2 N 0.66470(18) 0.95494(19) 0.81074(7) 0.0158(3) Uani 1 1 d . . .
C1 C 0.5310(3) 0.5086(3) 0.72354(14) 0.0348(6) Uani 1 1 d . . .
H1 H 0.6014 0.4533 0.7110 0.042 Uiso 1 1 calc R . .
C2 C 0.4465(3) 0.5457(3) 0.67630(12) 0.0348(6) Uani 1 1 d . . .
H2 H 0.4668 0.5021 0.6395 0.042 Uiso 1 1 calc R . .
C3 C 0.3391(3) 0.6316(3) 0.66992(12) 0.0348(6) Uani 1 1 d . . .
H3 H 0.3025 0.6303 0.6301 0.042 Uiso 1 1 calc R . .
C4 C 0.2732(3) 0.7188(3) 0.70836(14) 0.0359(6) Uani 1 1 d . . .
H4 H 0.2108 0.7718 0.6882 0.043 Uiso 1 1 calc R . .
C5 C 0.2785(3) 0.7459(3) 0.77072(14) 0.0367(6) Uani 1 1 d . . .
H5 H 0.2179 0.8120 0.7830 0.044 Uiso 1 1 calc R . .
C6 C 0.3531(3) 0.6969(3) 0.81819(12) 0.0363(6) Uani 1 1 d . . .
H6 H 0.3256 0.7323 0.8553 0.044 Uiso 1 1 calc R . .
C7 C 0.4584(3) 0.6088(3) 0.82456(12) 0.0384(7) Uani 1 1 d . . .
H7 H 0.4832 0.5966 0.8648 0.046 Uiso 1 1 calc R . .
C8 C 0.5358(3) 0.5341(3) 0.78524(14) 0.0369(6) Uani 1 1 d . . .
H8 H 0.6078 0.4912 0.8049 0.044 Uiso 1 1 calc R . .
C9 C 0.8267(2) 0.8400(2) 0.72944(9) 0.0167(4) Uani 1 1 d . . .
H9 H 0.8833 0.7596 0.7314 0.020 Uiso 1 1 calc R . .
C10 C 0.7795(2) 0.7209(2) 0.61202(9) 0.0200(4) Uani 1 1 d . . .
C11 C 0.8966(3) 0.6494(3) 0.61812(11) 0.0305(5) Uani 1 1 d . . .
H11 H 0.9698 0.6809 0.6488 0.037 Uiso 1 1 calc R . .
C12 C 0.9085(4) 0.5319(3) 0.57987(13) 0.0413(7) Uani 1 1 d . . .
H12 H 0.9883 0.4826 0.5850 0.050 Uiso 1 1 calc R . .
C13 C 0.8048(4) 0.4875(3) 0.53480(13) 0.0412(7) Uani 1 1 d . . .
H13 H 0.8129 0.4076 0.5086 0.049 Uiso 1 1 calc R . .
C14 C 0.6892(3) 0.5584(3) 0.52745(12) 0.0403(7) Uani 1 1 d . . .
H14 H 0.6185 0.5283 0.4957 0.048 Uiso 1 1 calc R . .
C15 C 0.6746(3) 0.6747(3) 0.56643(11) 0.0309(5) Uani 1 1 d . . .
H15 H 0.5932 0.7218 0.5617 0.037 Uiso 1 1 calc R . .
C16 C 0.8892(2) 1.0125(2) 0.62145(9) 0.0193(4) Uani 1 1 d . . .
C17 C 0.8512(3) 1.0309(3) 0.56240(10) 0.0286(5) Uani 1 1 d . . .
H17 H 0.7662 0.9745 0.5434 0.034 Uiso 1 1 calc R . .
C18 C 0.9364(3) 1.1305(3) 0.53138(11) 0.0343(6) Uani 1 1 d . . .
H18 H 0.9098 1.1423 0.4913 0.041 Uiso 1 1 calc R . .
C19 C 1.0598(3) 1.2123(3) 0.55884(13) 0.0345(6) Uani 1 1 d . . .
H19 H 1.1177 1.2813 0.5377 0.041 Uiso 1 1 calc R . .
C20 C 1.0994(3) 1.1947(3) 0.61644(13) 0.0350(6) Uani 1 1 d . . .
H20 H 1.1844 1.2518 0.6352 0.042 Uiso 1 1 calc R . .
C21 C 1.0152(3) 1.0930(3) 0.64780(11) 0.0271(5) Uani 1 1 d . . .
H21 H 1.0448 1.0791 0.6874 0.033 Uiso 1 1 calc R . .
C22 C 0.9298(2) 0.8699(2) 0.84985(9) 0.0202(4) Uani 1 1 d . . .
C23 C 0.9153(3) 0.7216(3) 0.84814(10) 0.0273(5) Uani 1 1 d . . .
H23 H 0.8612 0.6654 0.8159 0.033 Uiso 1 1 calc R . .
C24 C 0.9784(3) 0.6541(3) 0.89276(12) 0.0385(6) Uani 1 1 d . . .
H24 H 0.9687 0.5528 0.8906 0.046 Uiso 1 1 calc R . .
C25 C 1.0556(3) 0.7351(4) 0.94037(12) 0.0417(7) Uani 1 1 d . . .
H25 H 1.0982 0.6895 0.9712 0.050 Uiso 1 1 calc R . .
C26 C 1.0705(3) 0.8823(4) 0.94297(11) 0.0382(6) Uani 1 1 d . . .
H26 H 1.1240 0.9377 0.9756 0.046 Uiso 1 1 calc R . .
C27 C 1.0078(3) 0.9506(3) 0.89813(10) 0.0293(5) Uani 1 1 d . . .
H27 H 1.0182 1.0520 0.9005 0.035 Uiso 1 1 calc R . .
C28 C 0.9253(2) 1.1308(2) 0.78767(10) 0.0205(4) Uani 1 1 d . . .
C29 C 1.0761(3) 1.1686(3) 0.79635(11) 0.0276(5) Uani 1 1 d . . .
H29 H 1.1322 1.1018 0.8107 0.033 Uiso 1 1 calc R . .
C30 C 1.1441(3) 1.3042(3) 0.78389(14) 0.0386(7) Uani 1 1 d . . .
H30 H 1.2465 1.3299 0.7904 0.046 Uiso 1 1 calc R . .
C31 C 1.0652(3) 1.4012(3) 0.76230(15) 0.0426(7) Uani 1 1 d . . .
H31 H 1.1127 1.4933 0.7539 0.051 Uiso 1 1 calc R . .
C32 C 0.9152(3) 1.3643(3) 0.75279(14) 0.0378(6) Uani 1 1 d . . .
H32 H 0.8604 1.4309 0.7374 0.045 Uiso 1 1 calc R . .
C33 C 0.8457(3) 1.2302(3) 0.76584(11) 0.0269(5) Uani 1 1 d . . .
H33 H 0.7431 1.2059 0.7598 0.032 Uiso 1 1 calc R . .
C34 C 0.3775(4) 0.9577(4) 0.57802(12) 0.0425(7) Uani 1 1 d . . .
H34A H 0.4301 0.9275 0.5445 0.064 Uiso 1 1 calc R . .
H34B H 0.3178 1.0277 0.5658 0.064 Uiso 1 1 calc R . .
H34C H 0.3149 0.8744 0.5915 0.064 Uiso 1 1 calc R . .
C35 C 0.6142(4) 1.2075(3) 0.61317(13) 0.0388(7) Uani 1 1 d . . .
H35A H 0.7000 1.2414 0.6400 0.058 Uiso 1 1 calc R . .
H35B H 0.5523 1.2813 0.6124 0.058 Uiso 1 1 calc R . .
H35C H 0.6448 1.1874 0.5733 0.058 Uiso 1 1 calc R . .
C36 C 0.4114(3) 1.1000(3) 0.70374(11) 0.0281(5) Uani 1 1 d . . .
H36A H 0.3368 1.0210 0.7133 0.042 Uiso 1 1 calc R . .
H36B H 0.3654 1.1815 0.6935 0.042 Uiso 1 1 calc R . .
H36C H 0.4802 1.1285 0.7381 0.042 Uiso 1 1 calc R . .
C37 C 0.6152(3) 0.9073(3) 0.93656(11) 0.0360(6) Uani 1 1 d . . .
H37A H 0.5330 0.8285 0.9292 0.054 Uiso 1 1 calc R . .
H37B H 0.6068 0.9588 0.9747 0.054 Uiso 1 1 calc R . .
H37C H 0.7062 0.8687 0.9374 0.054 Uiso 1 1 calc R . .
C38 C 0.4296(3) 1.0794(3) 0.86620(12) 0.0321(5) Uani 1 1 d . . .
H38A H 0.4321 1.1566 0.8394 0.048 Uiso 1 1 calc R . .
H38B H 0.3976 1.1110 0.9046 0.048 Uiso 1 1 calc R . .
H38C H 0.3617 0.9953 0.8493 0.048 Uiso 1 1 calc R . .
C39 C 0.7347(3) 1.2039(3) 0.90382(12) 0.0335(6) Uani 1 1 d . . .
H39A H 0.8350 1.1871 0.9093 0.050 Uiso 1 1 calc R . .
H39B H 0.7025 1.2386 0.9417 0.050 Uiso 1 1 calc R . .
H39C H 0.7298 1.2756 0.8749 0.050 Uiso 1 1 calc R . .
C100 C 0.2415(8) 0.3805(8) 0.9498(3) 0.0807(18) Uiso 0.75 1 d P . .
C101 C 0.3106(9) 0.4714(9) 0.9817(4) 0.098(2) Uiso 0.75 1 d P . .
C102 C 0.4273(8) 0.4117(8) 0.9665(3) 0.0523(16) Uiso 0.50 1 d P . .
C103 C 0.5183(8) 0.5321(6) 1.0071(3) 0.0429(14) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Lu 0.01209(4) 0.01680(4) 0.01714(4) 0.00100(3) 0.00208(3) -0.00182(3)
P1 0.0143(2) 0.0169(2) 0.0147(2) 0.00074(17) 0.00400(18) 0.00253(18)
P2 0.0103(2) 0.0171(2) 0.0163(2) -0.00124(17) 0.00118(17) 0.00124(18)
Si1 0.0257(3) 0.0274(3) 0.0174(3) 0.0042(2) 0.0037(2) 0.0125(3)
Si2 0.0168(3) 0.0296(3) 0.0173(3) -0.0038(2) 0.0028(2) 0.0055(2)
N1 0.0158(8) 0.0220(8) 0.0171(7) 0.0033(6) 0.0040(6) 0.0051(7)
N2 0.0109(7) 0.0198(8) 0.0159(7) -0.0022(6) 0.0012(6) 0.0010(6)
C1 0.0288(13) 0.0197(11) 0.0545(16) -0.0020(10) 0.0079(12) -0.0003(10)
C2 0.0379(15) 0.0235(11) 0.0372(13) -0.0095(10) 0.0085(11) -0.0096(10)
C3 0.0324(14) 0.0315(13) 0.0332(13) 0.0013(10) -0.0090(11) -0.0122(11)
C4 0.0179(11) 0.0294(13) 0.0567(17) 0.0076(11) -0.0094(11) -0.0053(10)
C5 0.0157(11) 0.0277(12) 0.0648(19) -0.0035(12) 0.0141(12) -0.0028(9)
C6 0.0331(14) 0.0344(13) 0.0364(13) -0.0019(11) 0.0177(11) -0.0123(11)
C7 0.0493(17) 0.0322(13) 0.0278(12) 0.0128(10) 0.0024(11) -0.0143(12)
C8 0.0336(14) 0.0224(12) 0.0530(17) 0.0142(11) -0.0054(12) -0.0028(10)
C9 0.0161(9) 0.0179(9) 0.0166(8) 0.0011(7) 0.0033(7) 0.0039(7)
C10 0.0217(10) 0.0196(9) 0.0185(9) -0.0004(7) 0.0076(8) 0.0014(8)
C11 0.0349(14) 0.0300(12) 0.0293(12) -0.0023(9) 0.0059(10) 0.0143(10)
C12 0.060(2) 0.0313(13) 0.0393(14) 0.0004(11) 0.0188(14) 0.0236(13)
C13 0.0603(19) 0.0235(12) 0.0381(14) -0.0063(10) 0.0276(14) -0.0022(12)
C14 0.0362(15) 0.0469(16) 0.0295(12) -0.0160(11) 0.0122(11) -0.0128(12)
C15 0.0241(12) 0.0406(14) 0.0253(11) -0.0079(10) 0.0058(9) 0.0003(10)
C16 0.0199(10) 0.0199(9) 0.0197(9) 0.0024(7) 0.0095(8) 0.0047(8)
C17 0.0329(13) 0.0330(12) 0.0210(10) 0.0062(9) 0.0076(9) 0.0052(10)
C18 0.0433(16) 0.0387(14) 0.0266(11) 0.0138(10) 0.0169(11) 0.0150(12)
C19 0.0357(14) 0.0287(12) 0.0451(15) 0.0170(11) 0.0238(12) 0.0118(11)
C20 0.0240(12) 0.0342(13) 0.0471(15) 0.0104(11) 0.0126(11) -0.0005(10)
C21 0.0195(11) 0.0329(12) 0.0297(11) 0.0087(9) 0.0079(9) 0.0025(9)
C22 0.0143(9) 0.0288(11) 0.0182(9) -0.0017(8) -0.0001(7) 0.0072(8)
C23 0.0297(12) 0.0297(12) 0.0229(10) 0.0028(9) -0.0034(9) 0.0075(10)
C24 0.0476(17) 0.0402(15) 0.0312(13) 0.0066(11) -0.0039(12) 0.0184(13)
C25 0.0427(17) 0.062(2) 0.0261(12) 0.0061(12) -0.0067(11) 0.0267(15)
C26 0.0305(14) 0.0606(19) 0.0241(11) -0.0064(11) -0.0098(10) 0.0164(13)
C27 0.0242(12) 0.0387(13) 0.0244(11) -0.0066(9) -0.0048(9) 0.0091(10)
C28 0.0150(10) 0.0184(9) 0.0267(10) -0.0041(8) 0.0032(8) -0.0001(8)
C29 0.0149(10) 0.0273(11) 0.0387(13) -0.0047(9) 0.0026(9) -0.0003(9)
C30 0.0202(12) 0.0327(13) 0.0567(17) -0.0083(12) 0.0061(11) -0.0103(10)
C31 0.0354(15) 0.0229(12) 0.0646(19) -0.0023(12) 0.0126(14) -0.0104(11)
C32 0.0343(14) 0.0194(11) 0.0595(18) 0.0043(11) 0.0088(13) 0.0014(10)
C33 0.0192(11) 0.0220(10) 0.0387(13) 0.0011(9) 0.0048(9) 0.0010(8)
C34 0.0478(18) 0.0564(18) 0.0271(12) -0.0002(12) -0.0119(12) 0.0257(15)
C35 0.0555(18) 0.0300(13) 0.0391(14) 0.0147(11) 0.0212(13) 0.0214(13)
C36 0.0260(12) 0.0349(13) 0.0267(11) 0.0028(9) 0.0070(9) 0.0134(10)
C37 0.0398(15) 0.0498(16) 0.0198(10) 0.0056(10) 0.0056(10) 0.0095(13)
C38 0.0212(12) 0.0442(15) 0.0321(12) -0.0074(11) 0.0047(9) 0.0123(10)
C39 0.0279(13) 0.0390(14) 0.0314(12) -0.0165(10) 0.0002(10) 0.0064(11)
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
Lu N2 2.3340(17) . ?
Lu N1 2.3628(18) . ?
Lu C5 2.525(3) . ?
Lu C4 2.537(3) . ?
Lu C8 2.538(3) . ?
Lu C1 2.539(3) . ?
Lu C6 2.554(2) . ?
Lu C7 2.573(3) . ?
Lu C2 2.584(2) . ?
Lu C3 2.593(2) . ?
Lu C9 2.693(2) . ?
Lu P1 3.0355(7) . ?
P1 N1 1.5912(19) . ?
P1 C9 1.735(2) . ?
P1 C16 1.822(2) . ?
P1 C10 1.823(2) . ?
P2 N2 1.6087(18) . ?
P2 C9 1.751(2) . ?
P2 C28 1.814(2) . ?
P2 C22 1.819(2) . ?
Si1 N1 1.726(2) . ?
Si1 C34 1.866(3) . ?
Si1 C35 1.867(3) . ?
Si1 C36 1.870(2) . ?
Si2 N2 1.7407(17) . ?
Si2 C38 1.859(3) . ?
Si2 C37 1.869(3) . ?
Si2 C39 1.874(3) . ?
C1 C2 1.398(4) . ?
C1 C8 1.404(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.400(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.400(4) . ?
C6 C7 1.401(5) . ?
C7 C8 1.406(4) . ?
C10 C11 1.386(3) . ?
C10 C15 1.388(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.370(5) . ?
C13 C14 1.373(5) . ?
C14 C15 1.400(3) . ?
C16 C21 1.381(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.385(4) . ?
C18 C19 1.377(4) . ?
C19 C20 1.369(4) . ?
C20 C21 1.397(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.390(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.379(5) . ?
C26 C27 1.396(4) . ?
C28 C33 1.394(3) . ?
C28 C29 1.398(3) . ?
C29 C30 1.393(4) . ?
C30 C31 1.370(5) . ?
C31 C32 1.391(4) . ?
C32 C33 1.390(3) . ?
C100 C101 1.173(10) . ?
C100 C102 1.732(10) . ?
C101 C102 1.359(11) . ?
C101 C103 1.614(11) 2_667 ?
C101 C103 1.979(11) . ?
C102 C103 0.862(8) 2_667 ?
C102 C103 1.535(10) . ?
C103 C103 0.700(11) 2_667 ?
C103 C102 0.862(8) 2_667 ?
C103 C101 1.614(11) 2_667 ?