#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100564.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_7100564
loop_
_publ_author_name
'Polly Arnold'
'Stephen T. Liddle'
_publ_section_title
;
Regioselective C-H activation of lanthanide-bound
N-heterocyclic carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511265f
_journal_year                    2005
_chemical_formula_moiety         'C28 H68 N5 Nd Si5'
_chemical_formula_sum            'C28 H68 N5 Nd Si5'
_chemical_formula_weight         759.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.306(2)
_cell_angle_beta                 97.810(2)
_cell_angle_gamma                104.318(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9100(10)
_cell_length_b                   12.3766(11)
_cell_length_c                   17.1729(16)
_cell_measurement_temperature    150(2)
_cell_volume                     2074.8(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.216
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 1.627855(15) 0.822795(15) 0.721033(11) 0.03057(6) Uani 1 1 d . A .
N1 N 1.7514(2) 1.1463(2) 0.86241(16) 0.0317(6) Uani 1 1 d . . .
N2 N 1.7668(2) 0.8449(2) 0.63762(17) 0.0329(6) Uani 1 1 d . . .
N3 N 1.8845(2) 1.0906(2) 0.79025(17) 0.0331(6) Uani 1 1 d . . .
C2 C 1.7715(3) 1.0463(3) 0.8111(2) 0.0357(7) Uani 1 1 d . . .
C4 C 1.9346(3) 1.2153(3) 0.8261(2) 0.0331(7) Uani 1 1 d . . .
C5 C 1.8495(3) 1.2479(3) 0.8717(2) 0.0358(7) Uani 1 1 d . . .
H5 H 1.8560 1.3275 0.9047 0.043 Uiso 1 1 calc R . .
C6 C 1.6456(3) 1.1514(3) 0.9090(2) 0.0365(7) Uani 1 1 d . . .
C7 C 1.7057(4) 1.1861(3) 1.0022(2) 0.0477(9) Uani 1 1 d . . .
H7A H 1.7468 1.1269 1.0097 0.072 Uiso 1 1 calc R . .
H7B H 1.6377 1.1887 1.0340 0.072 Uiso 1 1 calc R . .
H7C H 1.7713 1.2651 1.0230 0.072 Uiso 1 1 calc R . .
C8 C 1.5848(4) 1.2440(4) 0.8948(3) 0.0556(11) Uani 1 1 d . . .
H8A H 1.6514 1.3225 0.9156 0.083 Uiso 1 1 calc R . .
H8B H 1.5152 1.2483 0.9251 0.083 Uiso 1 1 calc R . .
H8C H 1.5486 1.2209 0.8343 0.083 Uiso 1 1 calc R . .
C9 C 1.5419(4) 1.0306(3) 0.8765(2) 0.0489(9) Uani 1 1 d . . .
H9A H 1.5033 1.0095 0.8166 0.073 Uiso 1 1 calc R . .
H9B H 1.4742 1.0343 0.9085 0.073 Uiso 1 1 calc R . .
H9C H 1.5811 0.9700 0.8832 0.073 Uiso 1 1 calc R . .
C10 C 1.9573(3) 1.0204(3) 0.7412(3) 0.0468(9) Uani 1 1 d . . .
H10A H 2.0413 1.0338 0.7788 0.056 Uiso 1 1 calc R . .
H10B H 1.9770 1.0513 0.6961 0.056 Uiso 1 1 calc R . .
C11 C 1.8887(3) 0.8861(3) 0.7007(2) 0.0382(8) Uani 1 1 d . . .
H11A H 1.9500 0.8481 0.6741 0.046 Uiso 1 1 calc R . .
H11B H 1.8714 0.8558 0.7463 0.046 Uiso 1 1 calc R . .
C12 C 1.7788(3) 0.8173(3) 0.5496(2) 0.0378(8) Uani 1 1 d . . .
C13 C 1.6437(3) 0.7865(3) 0.4954(2) 0.0472(9) Uani 1 1 d . . .
H13A H 1.5832 0.7224 0.5059 0.071 Uiso 1 1 calc R . .
H13B H 1.6465 0.7598 0.4357 0.071 Uiso 1 1 calc R . .
H13C H 1.6142 0.8574 0.5095 0.071 Uiso 1 1 calc R . .
C14 C 1.8295(4) 0.7096(4) 0.5194(2) 0.0516(10) Uani 1 1 d . . .
H14A H 1.9165 0.7280 0.5540 0.077 Uiso 1 1 calc R . .
H14B H 1.8340 0.6924 0.4603 0.077 Uiso 1 1 calc R . .
H14C H 1.7705 0.6396 0.5245 0.077 Uiso 1 1 calc R . .
C15 C 1.8689(4) 0.9233(4) 0.5354(3) 0.0564(11) Uani 1 1 d . . .
H15A H 1.8424 0.9948 0.5584 0.085 Uiso 1 1 calc R . .
H15B H 1.8628 0.9042 0.4749 0.085 Uiso 1 1 calc R . .
H15C H 1.9588 0.9383 0.5641 0.085 Uiso 1 1 calc R . .
Si1 Si 2.07564(10) 1.31702(8) 0.80682(6) 0.0393(2) Uani 1 1 d . . .
C16 C 2.0957(5) 1.4688(3) 0.8829(3) 0.0670(13) Uani 1 1 d . . .
H16A H 2.1660 1.5277 0.8745 0.100 Uiso 1 1 calc R . .
H16B H 2.1172 1.4703 0.9406 0.100 Uiso 1 1 calc R . .
H16C H 2.0145 1.4883 0.8737 0.100 Uiso 1 1 calc R . .
C17 C 2.2283(4) 1.2795(4) 0.8264(3) 0.0613(11) Uani 1 1 d . . .
H17A H 2.2211 1.2029 0.7833 0.092 Uiso 1 1 calc R . .
H17B H 2.2434 1.2735 0.8823 0.092 Uiso 1 1 calc R . .
H17C H 2.3011 1.3423 0.8241 0.092 Uiso 1 1 calc R . .
C18 C 2.0341(5) 1.3098(4) 0.6964(3) 0.0693(13) Uani 1 1 d . . .
H18A H 1.9484 1.3207 0.6848 0.104 Uiso 1 1 calc R . .
H18B H 2.0323 1.2317 0.6577 0.104 Uiso 1 1 calc R . .
H18C H 2.0996 1.3731 0.6885 0.104 Uiso 1 1 calc R . .
N4 N 1.6928(3) 0.6999(3) 0.78946(9) 0.0425(7) Uani 1 1 d D . .
Si2 Si 1.67757(10) 0.56378(9) 0.71481(7) 0.0403(2) Uani 1 1 d . A .
C19 C 1.8374(4) 0.5508(4) 0.6917(3) 0.0560(10) Uani 1 1 d . . .
H19A H 1.8799 0.6185 0.6766 0.084 Uiso 1 1 calc R A .
H19B H 1.8228 0.4758 0.6446 0.084 Uiso 1 1 calc R . .
H19C H 1.8931 0.5513 0.7417 0.084 Uiso 1 1 calc R . .
C20 C 1.5713(4) 0.5462(3) 0.6126(2) 0.0482(9) Uani 1 1 d . . .
H20A H 1.4834 0.5441 0.6202 0.072 Uiso 1 1 calc R A .
H20B H 1.5675 0.4715 0.5687 0.072 Uiso 1 1 calc R . .
H20C H 1.6077 0.6138 0.5958 0.072 Uiso 1 1 calc R . .
C21 C 1.6005(5) 0.4276(5) 0.7377(4) 0.0875(17) Uani 1 1 d . . .
H21A H 1.6630 0.4183 0.7799 0.131 Uiso 1 1 calc R A .
H21B H 1.5747 0.3569 0.6858 0.131 Uiso 1 1 calc R . .
H21C H 1.5236 0.4365 0.7594 0.131 Uiso 1 1 calc R . .
Si3 Si 1.7786(3) 0.7581(3) 0.89238(10) 0.0491(8) Uani 0.581(6) 1 d PD A 1
C22 C 1.9225(9) 0.8980(9) 0.9234(6) 0.147(7) Uani 0.581(6) 1 d PD A 1
H22A H 1.9961 0.8763 0.9033 0.221 Uiso 0.581(6) 1 calc PR A 1
H22B H 1.9471 0.9372 0.9850 0.221 Uiso 0.581(6) 1 calc PR A 1
H22C H 1.8987 0.9529 0.8981 0.221 Uiso 0.581(6) 1 calc PR A 1
C23 C 1.6721(10) 0.8024(11) 0.9665(7) 0.101(5) Uani 0.581(6) 1 d PD A 1
H23A H 1.6194 0.8451 0.9451 0.152 Uiso 0.581(6) 1 calc PR A 1
H23B H 1.7267 0.8546 1.0225 0.152 Uiso 0.581(6) 1 calc PR A 1
H23C H 1.6148 0.7305 0.9704 0.152 Uiso 0.581(6) 1 calc PR A 1
C24 C 1.8447(15) 0.6480(12) 0.9237(12) 0.138(8) Uani 0.581(6) 1 d PD A 1
H24A H 1.7727 0.5833 0.9249 0.208 Uiso 0.581(6) 1 calc PR A 1
H24B H 1.9034 0.6884 0.9799 0.208 Uiso 0.581(6) 1 calc PR A 1
H24C H 1.8926 0.6146 0.8829 0.208 Uiso 0.581(6) 1 calc PR A 1
Si3A Si 1.7251(5) 0.7086(3) 0.89183(12) 0.0412(9) Uani 0.419(6) 1 d PD A 2
C22A C 1.6132(12) 0.5992(8) 0.9255(7) 0.097(5) Uani 0.419(6) 1 d PD A 2
H22D H 1.5241 0.6019 0.9114 0.145 Uiso 0.419(6) 1 calc PR A 2
H22E H 1.6408 0.6202 0.9865 0.145 Uiso 0.419(6) 1 calc PR A 2
H22F H 1.6161 0.5183 0.8961 0.145 Uiso 0.419(6) 1 calc PR A 2
C23A C 1.7205(12) 0.8604(6) 0.9585(7) 0.050(3) Uani 0.419(6) 1 d PD A 2
H23D H 1.7696 0.9213 0.9397 0.075 Uiso 0.419(6) 1 calc PR A 2
H23E H 1.7594 0.8777 1.0177 0.075 Uiso 0.419(6) 1 calc PR A 2
H23F H 1.6300 0.8609 0.9527 0.075 Uiso 0.419(6) 1 calc PR A 2
C24A C 1.8933(10) 0.7060(15) 0.9243(13) 0.116(9) Uani 0.419(6) 1 d PD A 2
H24D H 1.8967 0.6240 0.9006 0.174 Uiso 0.419(6) 1 calc PR A 2
H24E H 1.9194 0.7347 0.9860 0.174 Uiso 0.419(6) 1 calc PR A 2
H24F H 1.9527 0.7579 0.9036 0.174 Uiso 0.419(6) 1 calc PR A 2
N5 N 1.4077(2) 0.8038(2) 0.67533(17) 0.0317(6) Uani 1 1 d . . .
Si4 Si 1.37709(8) 0.89213(9) 0.62047(6) 0.0347(2) Uani 1 1 d . A .
C25 C 1.5316(3) 1.0147(3) 0.6366(2) 0.0410(8) Uani 1 1 d . . .
H25A H 1.5538 1.0732 0.6943 0.061 Uiso 1 1 calc R A .
H25B H 1.5188 1.0545 0.5964 0.061 Uiso 1 1 calc R . .
H25C H 1.6025 0.9801 0.6276 0.061 Uiso 1 1 calc R . .
C26 C 1.2603(4) 0.9758(4) 0.6579(3) 0.0537(10) Uani 1 1 d . . .
H26A H 1.1731 0.9190 0.6445 0.081 Uiso 1 1 calc R A .
H26B H 1.2579 1.0331 0.6296 0.081 Uiso 1 1 calc R . .
H26C H 1.2892 1.0189 0.7190 0.081 Uiso 1 1 calc R . .
C27 C 1.3080(4) 0.8080(4) 0.5051(2) 0.0485(9) Uani 1 1 d . . .
H27A H 1.3632 0.7602 0.4822 0.073 Uiso 1 1 calc R A .
H27B H 1.3045 0.8646 0.4764 0.073 Uiso 1 1 calc R . .
H27C H 1.2200 0.7549 0.4961 0.073 Uiso 1 1 calc R . .
Si5 Si 1.28428(8) 0.71320(9) 0.69958(6) 0.0387(2) Uani 1 1 d . A .
C28 C 1.1549(4) 0.6058(3) 0.6044(3) 0.0523(10) Uani 1 1 d . . .
H28A H 1.1093 0.6502 0.5793 0.078 Uiso 1 1 calc R A .
H28B H 1.0928 0.5501 0.6210 0.078 Uiso 1 1 calc R . .
H28C H 1.1949 0.5608 0.5630 0.078 Uiso 1 1 calc R . .
C29 C 1.3481(4) 0.6228(5) 0.7552(4) 0.0772(16) Uani 1 1 d . . .
H29A H 1.3769 0.5633 0.7157 0.116 Uiso 1 1 calc R A .
H29B H 1.2790 0.5820 0.7766 0.116 Uiso 1 1 calc R . .
H29C H 1.4216 0.6758 0.8024 0.116 Uiso 1 1 calc R . .
C30 C 1.2013(4) 0.7978(4) 0.7756(2) 0.0528(10) Uani 1 1 d . . .
H30A H 1.2666 0.8561 0.8258 0.079 Uiso 1 1 calc R A .
H30B H 1.1395 0.7416 0.7919 0.079 Uiso 1 1 calc R . .
H30C H 1.1548 0.8396 0.7485 0.079 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
Nd1 N2 2.248(3) . ?
Nd1 N5 2.352(2) . ?
Nd1 N4 2.372(2) . ?
Nd1 C2 2.648(3) . ?
Nd1 C11 2.859(3) . ?
Nd1 Si2 3.3530(10) . ?
Nd1 Si4 3.4658(9) . ?
N1 C2 1.363(4) . ?
N1 C5 1.384(4) . ?
N1 C6 1.494(4) . ?
N2 C11 1.458(4) . ?
N2 C12 1.473(4) . ?
N3 C2 1.363(4) . ?
N3 C4 1.397(4) . ?
N3 C10 1.469(4) . ?
C4 C5 1.349(4) . ?
C4 Si1 1.872(3) . ?
C6 C9 1.515(5) . ?
C6 C7 1.524(5) . ?
C6 C8 1.524(5) . ?
C10 C11 1.525(4) . ?
C12 C13 1.521(5) . ?
C12 C14 1.537(5) . ?
C12 C15 1.541(5) . ?
Si1 C17 1.852(4) . ?
Si1 C18 1.856(4) . ?
Si1 C16 1.860(4) . ?
N4 Si3A 1.7087(10) . ?
N4 Si3 1.7136(10) . ?
N4 Si2 1.719(3) . ?
Si2 C21 1.873(4) . ?
Si2 C19 1.874(4) . ?
Si2 C20 1.885(4) . ?
Si3 C24 1.873(5) . ?
Si3 C23 1.884(7) . ?
Si3 C22 1.896(7) . ?
Si3A C24A 1.856(8) . ?
Si3A C22A 1.877(7) . ?
Si3A C23A 1.885(7) . ?
N5 Si4 1.713(3) . ?
N5 Si5 1.716(3) . ?
Si4 C27 1.868(4) . ?
Si4 C25 1.888(4) . ?
Si4 C26 1.889(4) . ?
Si5 C28 1.874(4) . ?
Si5 C29 1.878(4) . ?
Si5 C30 1.884(4) . ?
