#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060525.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_4060525
_journal_name_full  'Organometallics'
_journal_year       2005
_chemical_formula_moiety  'C59 H108 Ce2 I2 N8 Si4'
_chemical_formula_sum  'C59 H108 Ce2 I2 N8 Si4'
_chemical_formula_weight  1575.93
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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'
_cell_length_a  24.287(4)
_cell_length_b  21.230(4)
_cell_length_c  14.748(2)
_cell_angle_alpha  90.00
_cell_angle_beta  104.499(4)
_cell_angle_gamma  90.00
_cell_volume  7362(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.422
_diffrn_ambient_temperature  150(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
Ce1 Ce 0.246124(19) 0.19529(2) 0.14826(3) 0.02266(13) Uani 1 1 d U . .
I1 I 0.24660(2) 0.15904(2) -0.06599(4) 0.02925(16) Uani 1 1 d U . .
N1 N 0.3357(3) 0.2071(3) 0.2361(6) 0.0415(6) Uani 1 1 d U . .
N2 N 0.3269(3) 0.0565(3) 0.2282(5) 0.0355(6) Uani 1 1 d U . .
N3 N 0.2441(3) 0.0183(3) 0.1780(5) 0.0366(6) Uani 1 1 d U . .
C1 C 0.2730(4) 0.0728(4) 0.1824(6) 0.0343(6) Uani 1 1 d U . .
C2 C 0.3314(4) -0.0058(4) 0.2535(6) 0.0365(7) Uani 1 1 d U . .
H2A H 0.3647 -0.0274 0.2864 0.044 Uiso 1 1 calc R . .
C3 C 0.2788(4) -0.0301(4) 0.2222(6) 0.0370(7) Uani 1 1 d U . .
H3A H 0.2677 -0.0724 0.2292 0.044 Uiso 1 1 calc R . .
C4 C 0.1822(4) 0.0070(4) 0.1313(7) 0.0394(7) Uani 1 1 d U . .
C5 C 0.1796(4) -0.0367(4) 0.0489(7) 0.0410(8) Uani 1 1 d U . .
H5A H 0.1975 -0.0770 0.0716 0.061 Uiso 1 1 calc R . .
H5B H 0.1998 -0.0174 0.0061 0.061 Uiso 1 1 calc R . .
H5C H 0.1398 -0.0438 0.0156 0.061 Uiso 1 1 calc R . .
C6 C 0.1530(4) -0.0210(4) 0.2026(7) 0.0406(8) Uani 1 1 d U . .
H6A H 0.1563 0.0083 0.2549 0.061 Uiso 1 1 calc R . .
H6B H 0.1712 -0.0611 0.2260 0.061 Uiso 1 1 calc R . .
H6C H 0.1127 -0.0284 0.1725 0.061 Uiso 1 1 calc R . .
C7 C 0.1534(4) 0.0695(4) 0.0940(7) 0.0394(9) Uani 1 1 d U . .
H7A H 0.1544 0.0981 0.1465 0.059 Uiso 1 1 calc R . .
H7B H 0.1138 0.0615 0.0604 0.059 Uiso 1 1 calc R . .
H7C H 0.1737 0.0886 0.0512 0.059 Uiso 1 1 calc R . .
C8 C 0.3769(4) 0.0971(4) 0.2525(7) 0.0367(6) Uani 1 1 d U . .
H8A H 0.4093 0.0748 0.2375 0.044 Uiso 1 1 calc R . .
H8B H 0.3868 0.1047 0.3209 0.044 Uiso 1 1 calc R . .
C9 C 0.3691(4) 0.1608(4) 0.2019(7) 0.0376(6) Uani 1 1 d U . .
H9A H 0.4072 0.1789 0.2060 0.045 Uiso 1 1 calc R . .
H9B H 0.3511 0.1532 0.1348 0.045 Uiso 1 1 calc R . .
C10 C 0.3697(4) 0.2524(4) 0.3042(7) 0.0466(8) Uani 1 1 d U . .
C11 C 0.3257(4) 0.2917(4) 0.3364(7) 0.0475(9) Uani 1 1 d U . .
H11A H 0.3040 0.2645 0.3685 0.071 Uiso 1 1 calc R . .
H11B H 0.2998 0.3113 0.2819 0.071 Uiso 1 1 calc R . .
H11C H 0.3450 0.3245 0.3794 0.071 Uiso 1 1 calc R . .
C12 C 0.4054(4) 0.2953(4) 0.2560(7) 0.0480(9) Uani 1 1 d U . .
H12A H 0.4339 0.2698 0.2360 0.072 Uiso 1 1 calc R . .
H12B H 0.4246 0.3276 0.3003 0.072 Uiso 1 1 calc R . .
H12C H 0.3804 0.3156 0.2013 0.072 Uiso 1 1 calc R . .
C13 C 0.4094(4) 0.2210(4) 0.3899(7) 0.0483(9) Uani 1 1 d U . .
H13A H 0.3869 0.1946 0.4218 0.072 Uiso 1 1 calc R . .
H13B H 0.4292 0.2535 0.4330 0.072 Uiso 1 1 calc R . .
H13C H 0.4373 0.1947 0.3695 0.072 Uiso 1 1 calc R . .
N4 N 0.1669(4) 0.2160(5) 0.2082(6) 0.0628(9) Uani 1 1 d U . .
Si1 Si 0.17199(16) 0.19725(19) 0.3220(2) 0.0659(9) Uani 1 1 d U . .
C14 C 0.1125(7) 0.1508(9) 0.3429(12) 0.114(4) Uani 1 1 d U . .
H14A H 0.1029 0.1659 0.3999 0.171 Uiso 1 1 calc R . .
H14B H 0.1234 0.1063 0.3504 0.171 Uiso 1 1 calc R . .
H14C H 0.0793 0.1555 0.2895 0.171 Uiso 1 1 calc R . .
C15 C 0.1765(8) 0.2683(8) 0.3981(10) 0.114(4) Uani 1 1 d U . .
H15A H 0.1535 0.2616 0.4432 0.172 Uiso 1 1 calc R . .
H15B H 0.1621 0.3050 0.3592 0.172 Uiso 1 1 calc R . .
H15C H 0.2162 0.2755 0.4318 0.172 Uiso 1 1 calc R . .
C16 C 0.2344(6) 0.1447(7) 0.3689(8) 0.080(4) Uani 1 1 d U . .
H16A H 0.2336 0.1299 0.4315 0.120 Uiso 1 1 calc R . .
H16B H 0.2697 0.1682 0.3727 0.120 Uiso 1 1 calc R . .
H16C H 0.2327 0.1085 0.3271 0.120 Uiso 1 1 calc R . .
Si2 Si 0.10826(10) 0.25195(12) 0.13732(17) 0.0317(5) Uani 1 1 d U . .
C17 C 0.0381(5) 0.2192(8) 0.1449(9) 0.086(3) Uani 1 1 d U . .
H17A H 0.0343 0.2232 0.2093 0.129 Uiso 1 1 calc R . .
H17B H 0.0358 0.1747 0.1269 0.129 Uiso 1 1 calc R . .
H17C H 0.0074 0.2426 0.1025 0.129 Uiso 1 1 calc R . .
C18 C 0.1069(6) 0.3374(5) 0.1635(8) 0.059(3) Uani 1 1 d U . .
H18A H 0.1062 0.3432 0.2291 0.089 Uiso 1 1 calc R . .
H18B H 0.0728 0.3565 0.1228 0.089 Uiso 1 1 calc R . .
H18C H 0.1408 0.3576 0.1524 0.089 Uiso 1 1 calc R . .
C19 C 0.1102(4) 0.2416(5) 0.0119(6) 0.0399(19) Uani 1 1 d U . .
H19A H 0.1461 0.2583 0.0029 0.060 Uiso 1 1 calc R . .
H19B H 0.0783 0.2643 -0.0287 0.060 Uiso 1 1 calc R . .
H19C H 0.1074 0.1967 -0.0041 0.060 Uiso 1 1 calc R . .
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
Ce1 0.0257(2) 0.0208(2) 0.0207(2) 0.00119(17) 0.00439(17) 0.00118(18)
I1 0.0375(3) 0.0260(3) 0.0256(3) 0.0016(2) 0.0105(2) 0.0005(2)
N1 0.0393(8) 0.0275(11) 0.0441(11) 0.0014(12) -0.0149(10) 0.0041(9)
N2 0.0328(11) 0.0262(9) 0.0409(12) 0.0082(10) -0.0029(11) 0.0039(8)
N3 0.0344(12) 0.0255(8) 0.0433(13) 0.0090(11) -0.0027(12) 0.0022(9)
C1 0.0327(11) 0.0253(8) 0.0392(12) 0.0100(10) -0.0017(12) 0.0033(8)
C2 0.0343(13) 0.0262(10) 0.0423(14) 0.0086(12) -0.0027(12) 0.0040(10)
C3 0.0351(13) 0.0259(9) 0.0434(14) 0.0090(12) -0.0026(13) 0.0029(10)
C4 0.0348(13) 0.0288(11) 0.0471(15) 0.0080(12) -0.0036(13) 0.0012(10)
C5 0.0364(16) 0.0300(14) 0.0485(17) 0.0064(14) -0.0046(14) 0.0013(13)
C6 0.0351(15) 0.0304(15) 0.0491(17) 0.0089(15) -0.0031(14) -0.0002(13)
C7 0.0342(15) 0.0291(14) 0.0473(18) 0.0080(14) -0.0040(15) 0.0015(12)
C8 0.0322(10) 0.0272(11) 0.0428(12) 0.0073(11) -0.0053(11) 0.0036(8)
C9 0.0309(7) 0.0272(11) 0.0450(11) 0.0069(11) -0.0088(9) 0.0029(9)
C10 0.0447(11) 0.0308(13) 0.0482(14) 0.0000(12) -0.0183(11) 0.0019(11)
C11 0.0474(14) 0.0309(16) 0.0481(17) -0.0023(14) -0.0181(14) 0.0026(13)
C12 0.0455(14) 0.0317(15) 0.0505(17) 0.0004(15) -0.0187(14) -0.0001(13)
C13 0.0466(15) 0.0322(16) 0.0490(16) 0.0001(15) -0.0198(13) 0.0018(14)
N4 0.0667(12) 0.091(2) 0.0428(13) 0.0364(16) 0.0364(12) 0.0528(16)
Si1 0.0732(14) 0.093(2) 0.0434(12) 0.0356(14) 0.0371(11) 0.0538(16)
C14 0.096(5) 0.153(7) 0.116(8) 0.085(6) 0.070(6) 0.050(4)
C15 0.141(8) 0.139(5) 0.063(4) 0.000(5) 0.024(7) 0.087(5)
C16 0.087(5) 0.109(9) 0.047(5) 0.036(6) 0.024(6) 0.064(6)
Si2 0.0270(9) 0.0420(13) 0.0282(10) 0.0004(9) 0.0109(9) 0.0011(9)
C17 0.0620(15) 0.151(10) 0.053(7) 0.011(8) 0.030(5) -0.049(5)
C18 0.084(8) 0.046(2) 0.046(5) -0.004(3) 0.014(6) 0.021(3)
C19 0.038(5) 0.054(5) 0.0323(14) -0.004(3) 0.017(2) -0.005(4)
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
Ce1 N1 2.249(7) . ?
Ce1 N4 2.352(8) . ?
Ce1 C1 2.697(8) . ?
Ce1 C9 2.983(9) . ?
Ce1 I1 3.2551(8) . ?
Ce1 I1 3.3429(8) 7 ?
I1 Ce1 3.3429(8) 7 ?
N1 C9 1.445(12) . ?
N1 C10 1.483(11) . ?
N2 C1 1.361(11) . ?
N2 C2 1.371(11) . ?
N2 C8 1.459(11) . ?
N3 C1 1.346(11) . ?
N3 C3 1.384(11) . ?
N3 C4 1.508(11) . ?
C2 C3 1.347(13) . ?
C4 C5 1.518(13) . ?
C4 C6 1.528(14) . ?
C4 C7 1.536(12) . ?
C8 C9 1.534(11) . ?
C10 C11 1.523(15) . ?
C10 C13 1.537(12) . ?
C10 C12 1.548(15) . ?
N4 Si1 1.700(8) . ?
N4 Si2 1.719(9) . ?
Si1 C14 1.838(16) . ?
Si1 C15 1.866(16) . ?
Si1 C16 1.869(11) . ?
Si2 C18 1.857(11) . ?
Si2 C17 1.870(11) . ?
Si2 C19 1.876(9) . ?