data_4060418
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_sum 'C39 H47 N2 P2 Si2 Sm'
_chemical_formula_weight  812.26
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.3050(8)
_cell_length_b  19.6230(13)
_cell_length_c  15.6500(10)
_cell_angle_alpha  90.00
_cell_angle_beta  99.364(8)
_cell_angle_gamma  90.00
_cell_volume  3728.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.447
_diffrn_ambient_temperature  203(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
C1 C -0.1097(5) 0.1802(3) 0.4317(4) 0.0440(14) Uani 1 1 d . . .
H1 H -0.1167 0.1451 0.3902 0.053 Uiso 1 1 calc R . .
C2 C -0.0991(5) 0.1551(3) 0.5176(5) 0.0438(15) Uani 1 1 d . . .
H2A H -0.1012 0.1073 0.5204 0.053 Uiso 1 1 calc R . .
C3 C -0.0859(4) 0.1865(3) 0.6003(4) 0.0372(13) Uani 1 1 d . . .
H3A H -0.0763 0.1546 0.6458 0.045 Uiso 1 1 calc R . .
C4 C -0.0839(5) 0.2534(2) 0.6298(4) 0.0347(14) Uani 1 1 d . . .
H4A H -0.0762 0.2562 0.6904 0.042 Uiso 1 1 calc R . .
C5 C -0.0907(4) 0.3176(3) 0.5904(4) 0.0347(12) Uani 1 1 d . . .
H5A H -0.0863 0.3531 0.6311 0.042 Uiso 1 1 calc R . .
C6 C -0.1025(5) 0.3420(3) 0.5052(4) 0.0369(12) Uani 1 1 d . . .
H6A H -0.1054 0.3898 0.5020 0.044 Uiso 1 1 calc R . .
C7 C -0.1111(5) 0.3109(3) 0.4232(4) 0.0381(12) Uani 1 1 d . . .
H7A H -0.1174 0.3425 0.3776 0.046 Uiso 1 1 calc R . .
C8 C -0.1122(5) 0.2440(3) 0.3951(4) 0.0425(15) Uani 1 1 d . . .
H8A H -0.1155 0.2415 0.3347 0.051 Uiso 1 1 calc R . .
C9 C 0.1872(5) 0.25479(18) 0.3926(3) 0.0206(10) Uani 1 1 d . . .
H9A H 0.1484 0.2568 0.3321 0.025 Uiso 1 1 calc R . .
C10 C 0.1588(4) 0.3960(2) 0.3716(3) 0.0246(9) Uani 1 1 d . . .
C11 C 0.1576(4) 0.3979(3) 0.2836(3) 0.0353(11) Uani 1 1 d . . .
H11A H 0.1976 0.3656 0.2570 0.042 Uiso 1 1 calc R . .
C12 C 0.0980(5) 0.4470(3) 0.2349(4) 0.0484(14) Uani 1 1 d . . .
H12A H 0.0981 0.4484 0.1749 0.058 Uiso 1 1 calc R . .
C13 C 0.0379(5) 0.4945(3) 0.2717(4) 0.0495(15) Uani 1 1 d . . .
H13A H -0.0046 0.5271 0.2371 0.059 Uiso 1 1 calc R . .
C14 C 0.0409(4) 0.4937(3) 0.3589(4) 0.0425(13) Uani 1 1 d . . .
H14A H 0.0018 0.5269 0.3849 0.051 Uiso 1 1 calc R . .
C15 C 0.1009(4) 0.4443(2) 0.4103(4) 0.0342(11) Uani 1 1 d . . .
H15A H 0.1021 0.4439 0.4706 0.041 Uiso 1 1 calc R . .
C16 C 0.3770(4) 0.3497(2) 0.4236(3) 0.0219(9) Uani 1 1 d . . .
C17 C 0.4401(3) 0.3980(2) 0.4737(3) 0.0236(9) Uani 1 1 d . . .
H17A H 0.4099 0.4224 0.5160 0.028 Uiso 1 1 calc R . .
C18 C 0.5476(4) 0.4107(2) 0.4618(3) 0.0310(10) Uani 1 1 d . . .
H18A H 0.5904 0.4431 0.4966 0.037 Uiso 1 1 calc R . .
C19 C 0.5914(4) 0.3762(3) 0.3995(3) 0.0333(11) Uani 1 1 d . . .
H19A H 0.6646 0.3842 0.3921 0.040 Uiso 1 1 calc R . .
C20 C 0.5285(4) 0.3298(3) 0.3478(3) 0.0374(12) Uani 1 1 d . . .
H20A H 0.5584 0.3068 0.3043 0.045 Uiso 1 1 calc R . .
C21 C 0.4211(4) 0.3167(2) 0.3594(3) 0.0308(10) Uani 1 1 d . . .
H21A H 0.3783 0.2851 0.3233 0.037 Uiso 1 1 calc R . .
C22 C 0.1997(4) 0.1194(2) 0.3375(3) 0.0238(9) Uani 1 1 d . . .
C23 C 0.1438(4) 0.0594(2) 0.3476(3) 0.0331(11) Uani 1 1 d . . .
H23A H 0.1242 0.0485 0.4015 0.040 Uiso 1 1 calc R . .
C24 C 0.1170(5) 0.0159(3) 0.2782(4) 0.0428(13) Uani 1 1 d . . .
H24A H 0.0807 -0.0253 0.2857 0.051 Uiso 1 1 calc R . .
C25 C 0.1425(4) 0.0317(3) 0.1986(3) 0.0395(12) Uani 1 1 d . . .
H25A H 0.1240 0.0016 0.1517 0.047 Uiso 1 1 calc R . .
C26 C 0.1955(4) 0.0919(3) 0.1878(3) 0.0337(11) Uani 1 1 d . . .
H26A H 0.2124 0.1035 0.1331 0.040 Uiso 1 1 calc R . .
C27 C 0.2241(4) 0.1357(2) 0.2570(3) 0.0287(10) Uani 1 1 d . . .
H27A H 0.2603 0.1768 0.2492 0.034 Uiso 1 1 calc R . .
C28 C 0.3869(4) 0.1745(2) 0.4527(3) 0.0253(9) Uani 1 1 d . . .
C29 C 0.4556(4) 0.1447(2) 0.4010(3) 0.0361(11) Uani 1 1 d . . .
H29A H 0.4251 0.1209 0.3507 0.043 Uiso 1 1 calc R . .
C30 C 0.5683(5) 0.1499(3) 0.4237(4) 0.0461(14) Uani 1 1 d . . .
H30A H 0.6143 0.1299 0.3882 0.055 Uiso 1 1 calc R . .
C31 C 0.6140(5) 0.1838(3) 0.4971(5) 0.0556(17) Uani 1 1 d . . .
H31A H 0.6910 0.1873 0.5117 0.067 Uiso 1 1 calc R . .
C32 C 0.5473(4) 0.2130(3) 0.5498(4) 0.0479(14) Uani 1 1 d . . .
H32A H 0.5784 0.2361 0.6006 0.057 Uiso 1 1 calc R . .
C33 C 0.4345(4) 0.2079(2) 0.5274(3) 0.0343(11) Uani 1 1 d . . .
H33A H 0.3891 0.2275 0.5636 0.041 Uiso 1 1 calc R . .
C34 C 0.2675(5) 0.4626(3) 0.6351(4) 0.0470(14) Uani 1 1 d . . .
H34C H 0.2939 0.4797 0.5841 0.056 Uiso 1 1 calc R . .
H34B H 0.3150 0.4789 0.6866 0.056 Uiso 1 1 calc R . .
H34A H 0.1930 0.4786 0.6353 0.056 Uiso 1 1 calc R . .
C35 C 0.4106(4) 0.3376(3) 0.6764(3) 0.0340(11) Uani 1 1 d . . .
H35C H 0.4092 0.2897 0.6914 0.041 Uiso 1 1 calc R . .
H35B H 0.4398 0.3639 0.7275 0.041 Uiso 1 1 calc R . .
H35A H 0.4570 0.3441 0.6325 0.041 Uiso 1 1 calc R . .
C36 C 0.1815(4) 0.3373(3) 0.7118(3) 0.0439(14) Uani 1 1 d . . .
H36C H 0.1733 0.2882 0.7077 0.053 Uiso 1 1 calc R . .
H36B H 0.1096 0.3586 0.6985 0.053 Uiso 1 1 calc R . .
H36A H 0.2156 0.3496 0.7700 0.053 Uiso 1 1 calc R . .
C37 C 0.1156(5) 0.0355(3) 0.6034(4) 0.0526(16) Uani 1 1 d . . .
H37C H 0.0843 0.0148 0.5486 0.063 Uiso 1 1 calc R . .
H37B H 0.0597 0.0624 0.6249 0.063 Uiso 1 1 calc R . .
H37A H 0.1417 0.0001 0.6449 0.063 Uiso 1 1 calc R . .
C38 C 0.2860(6) 0.1302(3) 0.6938(4) 0.0542(16) Uani 1 1 d . . .
H38C H 0.3548 0.1534 0.6907 0.065 Uiso 1 1 calc R . .
H38B H 0.2984 0.0949 0.7376 0.065 Uiso 1 1 calc R . .
H38A H 0.2328 0.1627 0.7089 0.065 Uiso 1 1 calc R . .
C39 C 0.3392(5) 0.0341(3) 0.5560(4) 0.0513(15) Uani 1 1 d . . .
H39C H 0.3166 0.0191 0.4968 0.062 Uiso 1 1 calc R . .
H39B H 0.3483 -0.0051 0.5942 0.062 Uiso 1 1 calc R . .
H39A H 0.4085 0.0585 0.5606 0.062 Uiso 1 1 calc R . .
N1 N 0.2155(3) 0.33235(19) 0.5364(2) 0.0225(8) Uani 1 1 d . . .
N2 N 0.1887(3) 0.15457(18) 0.5132(3) 0.0226(8) Uani 1 1 d . . .
Si1 Si 0.26894(11) 0.36673(6) 0.63387(8) 0.0267(3) Uani 1 1 d . . .
Si2 Si 0.23247(11) 0.09143(6) 0.58749(8) 0.0274(3) Uani 1 1 d . . .
P1 P 0.23608(10) 0.33103(5) 0.43812(7) 0.0191(2) Uani 1 1 d . . .
P2 P 0.23821(9) 0.17538(5) 0.42901(7) 0.0189(2) Uani 1 1 d . . .
Sm1 Sm 0.057188(18) 0.248290(9) 0.517652(14) 0.02030(13) Uani 1 1 d . . .
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
C1 0.038(3) 0.048(3) 0.047(3) -0.023(3) 0.009(3) -0.015(2)
C2 0.030(3) 0.027(3) 0.076(4) -0.004(3) 0.015(3) -0.007(2)
C3 0.028(3) 0.035(3) 0.051(3) 0.004(2) 0.016(3) -0.003(2)
C4 0.028(3) 0.049(4) 0.031(3) 0.006(2) 0.017(3) 0.0064(19)
C5 0.033(3) 0.037(3) 0.038(3) -0.004(2) 0.017(2) 0.008(2)
C6 0.033(3) 0.033(3) 0.046(3) 0.006(2) 0.012(3) 0.012(2)
C7 0.037(3) 0.045(3) 0.031(3) 0.007(2) 0.002(2) 0.014(2)
C8 0.035(3) 0.059(4) 0.032(3) -0.006(2) 0.001(3) 0.006(2)
C9 0.024(3) 0.017(2) 0.024(2) -0.0031(14) 0.012(2) -0.0012(14)
C10 0.025(2) 0.019(2) 0.030(2) 0.0055(17) 0.0065(19) -0.0014(17)
C11 0.041(3) 0.033(3) 0.032(3) 0.004(2) 0.006(2) 0.006(2)
C12 0.056(4) 0.052(3) 0.036(3) 0.018(3) 0.002(3) -0.005(3)
C13 0.044(3) 0.030(3) 0.071(4) 0.018(3) -0.002(3) 0.003(2)
C14 0.040(3) 0.027(2) 0.058(4) 0.001(2) 0.000(3) 0.007(2)
C15 0.036(3) 0.024(2) 0.043(3) 0.002(2) 0.008(2) 0.0038(19)
C16 0.025(2) 0.021(2) 0.021(2) 0.0046(16) 0.0102(18) -0.0034(16)
C17 0.031(2) 0.022(2) 0.017(2) 0.0026(15) 0.0035(18) -0.0037(16)
C18 0.030(2) 0.028(2) 0.036(3) 0.0010(19) 0.008(2) -0.0113(18)
C19 0.022(2) 0.039(3) 0.040(3) 0.002(2) 0.008(2) -0.006(2)
C20 0.030(3) 0.045(3) 0.042(3) -0.011(2) 0.022(2) -0.006(2)
C21 0.031(2) 0.030(2) 0.035(3) -0.0068(19) 0.015(2) -0.0103(19)
C22 0.024(2) 0.022(2) 0.027(2) -0.0058(17) 0.0068(19) -0.0022(16)
C23 0.044(3) 0.023(2) 0.034(3) -0.0034(19) 0.011(2) -0.006(2)
C24 0.052(3) 0.025(2) 0.051(3) -0.007(2) 0.007(3) -0.011(2)
C25 0.045(3) 0.033(3) 0.039(3) -0.020(2) 0.006(2) -0.007(2)
C26 0.029(2) 0.043(3) 0.031(3) -0.013(2) 0.009(2) -0.001(2)
C27 0.031(2) 0.030(2) 0.028(2) -0.0070(19) 0.012(2) -0.0062(19)
C28 0.023(2) 0.018(2) 0.036(2) -0.0008(18) 0.011(2) 0.0030(16)
C29 0.036(3) 0.033(3) 0.042(3) -0.001(2) 0.017(2) 0.010(2)
C30 0.033(3) 0.051(3) 0.057(4) 0.001(3) 0.018(3) 0.012(2)
C31 0.023(3) 0.062(4) 0.084(5) 0.010(4) 0.016(3) 0.011(3)
C32 0.030(3) 0.057(4) 0.056(4) -0.012(3) 0.004(3) -0.002(2)
C33 0.031(3) 0.032(2) 0.042(3) -0.001(2) 0.013(2) 0.003(2)
C34 0.053(3) 0.033(3) 0.057(4) -0.021(2) 0.016(3) -0.004(2)
C35 0.032(3) 0.044(3) 0.026(2) -0.001(2) 0.005(2) -0.008(2)
C36 0.034(3) 0.075(4) 0.023(2) -0.006(3) 0.006(2) -0.013(3)
C37 0.055(4) 0.043(3) 0.059(4) 0.027(3) 0.007(3) -0.008(3)
C38 0.092(5) 0.036(3) 0.032(3) 0.001(2) 0.001(3) -0.013(3)
C39 0.063(4) 0.037(3) 0.055(4) 0.014(3) 0.013(3) 0.027(3)
N1 0.028(2) 0.0194(17) 0.0222(18) -0.0025(14) 0.0107(16) -0.0020(15)
N2 0.0242(19) 0.0179(17) 0.028(2) 0.0005(14) 0.0115(16) 0.0006(14)
Si1 0.0306(7) 0.0288(6) 0.0230(6) -0.0070(5) 0.0113(5) -0.0061(5)
Si2 0.0351(7) 0.0197(6) 0.0272(6) 0.0029(5) 0.0049(6) 0.0010(5)
P1 0.0233(6) 0.0156(5) 0.0208(5) -0.0007(4) 0.0107(5) -0.0024(4)
P2 0.0200(6) 0.0158(5) 0.0229(6) -0.0032(4) 0.0093(5) 0.0003(4)
Sm1 0.0189(2) 0.02117(18) 0.02323(19) -0.00092(7) 0.01054(13) 0.00054(7)
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
C1 C8 1.376(8) . ?
C1 C2 1.418(9) . ?
C1 Sm1 2.630(5) . ?
C2 C3 1.419(9) . ?
C2 Sm1 2.654(5) . ?
C3 C4 1.392(7) . ?
C3 Sm1 2.644(5) . ?
C4 C5 1.398(7) . ?
C4 Sm1 2.664(6) . ?
C5 C6 1.401(8) . ?
C5 Sm1 2.670(5) . ?
C6 C7 1.409(8) . ?
C6 Sm1 2.675(5) . ?
C7 C8 1.383(8) . ?
C7 Sm1 2.643(5) . ?
C8 Sm1 2.594(7) . ?
C9 P1 1.723(4) . ?
C9 P2 1.741(4) . ?
C9 Sm1 2.724(5) . ?
C10 C11 1.376(7) . ?
C10 C15 1.384(6) . ?
C10 P1 1.815(5) . ?
C11 C12 1.365(8) . ?
C12 C13 1.372(9) . ?
C13 C14 1.360(8) . ?
C14 C15 1.391(7) . ?
C16 C21 1.380(6) . ?
C16 C17 1.385(6) . ?
C16 P1 1.822(4) . ?
C17 C18 1.389(6) . ?
C18 C19 1.369(7) . ?
C19 C20 1.369(7) . ?
C20 C21 1.387(6) . ?
C22 C27 1.379(6) . ?
C22 C23 1.385(6) . ?
C22 P2 1.805(4) . ?
C23 C24 1.379(7) . ?
C24 C25 1.370(8) . ?
C25 C26 1.374(7) . ?
C26 C27 1.382(6) . ?
C28 C33 1.385(7) . ?
C28 C29 1.391(6) . ?
C28 P2 1.807(5) . ?
C29 C30 1.378(7) . ?
C30 C31 1.368(9) . ?
C31 C32 1.380(8) . ?
C32 C33 1.378(7) . ?
C34 Si1 1.882(5) . ?
C35 Si1 1.852(5) . ?
C36 Si1 1.845(5) . ?
C37 Si2 1.858(5) . ?
C38 Si2 1.851(6) . ?
C39 Si2 1.855(5) . ?
N1 P1 1.599(4) . ?
N1 Si1 1.699(4) . ?
N1 Sm1 2.533(4) . ?
N2 P2 1.592(4) . ?
N2 Si2 1.724(4) . ?
N2 Sm1 2.458(4) . ?
P1 Sm1 3.1500(11) . ?
P2 Sm1 3.1525(11) . ?