#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:41:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100211.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_4100211
loop_
_publ_author_name
'Kogut, E.; Wiencko, H. L.; Zhang, L.; Cordeau, D. E.;Warren, T. H.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C30 H38 N3 Ni'
_chemical_formula_weight         499.34
_chemical_name_common            '[Me3NN]Ni(2,4-lutidine)'
_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                 106.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.544(4)
_cell_length_b                   14.664(2)
_cell_length_c                   16.550(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2684.0(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.236
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100211
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
Ni1 Ni 0.05120(2) 0.242262(19) 0.012810(16) 0.02782(10) Uani 1 1 d . . .
N1 N -0.10024(16) 0.18548(12) -0.01306(11) 0.0268(4) Uani 1 1 d . . .
N2 N 0.07558(16) 0.25413(12) 0.13270(11) 0.0263(4) Uani 1 1 d . . .
N3 N 0.18848(16) 0.29729(13) -0.01474(11) 0.0298(4) Uani 1 1 d . . .
C3 C 0.00341(19) 0.21514(15) 0.17226(12) 0.0263(4) Uani 1 1 d . . .
C5 C 0.0337(2) 0.22141(18) 0.26771(13) 0.0336(5) Uani 1 1 d . . .
H5A H 0.1148 0.1968 0.2933 0.050 Uiso 1 1 calc R . .
H5B H -0.0254 0.1861 0.2870 0.050 Uiso 1 1 calc R . .
H5C H 0.0311 0.2854 0.2843 0.050 Uiso 1 1 calc R . .
C14 C 0.38309(19) 0.33388(16) 0.24983(14) 0.0314(5) Uani 1 1 d . . .
H14 H 0.4630 0.3103 0.2684 0.038 Uiso 1 1 calc R . .
C16 C 0.2464(2) 0.45792(15) 0.23733(14) 0.0309(5) Uani 1 1 d . . .
H16 H 0.2314 0.5199 0.2477 0.037 Uiso 1 1 calc R . .
C2 C -0.1014(2) 0.16657(15) 0.13089(13) 0.0292(4) Uani 1 1 d . . .
H2 H -0.1421 0.1372 0.1661 0.035 Uiso 1 1 calc R . .
C17 C 0.15029(19) 0.40340(15) 0.19327(13) 0.0279(4) Uani 1 1 d . . .
C24 C 0.1968(2) 0.38892(17) -0.01490(14) 0.0343(5) Uani 1 1 d . . .
H24 H 0.1417 0.4231 0.0061 0.041 Uiso 1 1 calc R . .
C10 C -0.2324(2) 0.11627(16) -0.23749(14) 0.0330(5) Uani 1 1 d . . .
H10 H -0.2320 0.0656 -0.2732 0.040 Uiso 1 1 calc R . .
C6 C -0.16783(18) 0.18585(15) -0.10025(13) 0.0261(4) Uani 1 1 d . . .
C1 C -0.15342(19) 0.15616(14) 0.04375(13) 0.0279(4) Uani 1 1 d . . .
C15 C 0.3633(2) 0.42450(16) 0.26657(14) 0.0311(5) Uani 1 1 d . . .
C11 C -0.16467(19) 0.11125(15) -0.15273(14) 0.0308(5) Uani 1 1 d . . .
C12 C 0.17183(18) 0.31108(14) 0.17921(12) 0.0243(4) Uani 1 1 d . . .
C21 C 0.0249(2) 0.44238(17) 0.16152(17) 0.0405(6) Uani 1 1 d . . .
H21A H -0.0279 0.4131 0.1909 0.061 Uiso 1 1 calc R . .
H21B H -0.0067 0.4312 0.1008 0.061 Uiso 1 1 calc R . .
H21C H 0.0276 0.5082 0.1723 0.061 Uiso 1 1 calc R . .
C7 C -0.23291(19) 0.26486(15) -0.13319(14) 0.0286(4) Uani 1 1 d . . .
C4 C -0.2768(2) 0.11143(18) 0.01440(15) 0.0378(5) Uani 1 1 d . . .
H4A H -0.3366 0.1562 -0.0158 0.057 Uiso 1 1 calc R . .
H4B H -0.2997 0.0887 0.0634 0.057 Uiso 1 1 calc R . .
H4C H -0.2739 0.0605 -0.0233 0.057 Uiso 1 1 calc R . .
C26 C 0.3649(2) 0.38814(19) -0.07213(14) 0.0375(5) Uani 1 1 d . . .
C27 C 0.3581(2) 0.29370(19) -0.06988(14) 0.0382(5) Uani 1 1 d . . .
H27 H 0.4153 0.2583 -0.0876 0.046 Uiso 1 1 calc R . .
C28 C 0.2702(2) 0.24967(16) -0.04251(14) 0.0342(5) Uani 1 1 d . . .
C8 C -0.2990(2) 0.26630(16) -0.21815(15) 0.0331(5) Uani 1 1 d . . .
H8 H -0.3445 0.3192 -0.2404 0.040 Uiso 1 1 calc R . .
C9 C -0.3003(2) 0.19277(17) -0.27133(14) 0.0336(5) Uani 1 1 d . . .
C23 C 0.4663(2) 0.48367(19) 0.31702(18) 0.0460(6) Uani 1 1 d . . .
H23A H 0.4692 0.4816 0.3768 0.069 Uiso 1 1 calc R . .
H23B H 0.4534 0.5467 0.2967 0.069 Uiso 1 1 calc R . .
H23C H 0.5428 0.4610 0.3102 0.069 Uiso 1 1 calc R . .
C25 C 0.2806(2) 0.43601(18) -0.04368(16) 0.0392(5) Uani 1 1 d . . .
H25 H 0.2805 0.5008 -0.0440 0.047 Uiso 1 1 calc R . .
C29 C 0.4579(2) 0.4360(2) -0.10492(19) 0.0550(8) Uani 1 1 d . . .
H29A H 0.4171 0.4702 -0.1560 0.082 Uiso 1 1 calc R . .
H29B H 0.5123 0.3908 -0.1182 0.082 Uiso 1 1 calc R . .
H29C H 0.5048 0.4781 -0.0619 0.082 Uiso 1 1 calc R . .
C22 C -0.3738(3) 0.1962(2) -0.36295(15) 0.0490(7) Uani 1 1 d . . .
H22A H -0.3256 0.1720 -0.3981 0.073 Uiso 1 1 calc R . .
H22B H -0.3963 0.2595 -0.3791 0.073 Uiso 1 1 calc R . .
H22C H -0.4471 0.1593 -0.3711 0.073 Uiso 1 1 calc R . .
C13 C 0.28982(19) 0.27647(15) 0.20680(13) 0.0272(4) Uani 1 1 d . . .
C20 C 0.3144(2) 0.17800(17) 0.19186(17) 0.0403(6) Uani 1 1 d . . .
H20A H 0.2791 0.1390 0.2267 0.060 Uiso 1 1 calc R . .
H20B H 0.4019 0.1678 0.2069 0.060 Uiso 1 1 calc R . .
H20C H 0.2782 0.1631 0.1322 0.060 Uiso 1 1 calc R . .
C19 C -0.2298(2) 0.34723(17) -0.07745(16) 0.0397(6) Uani 1 1 d . . .
H19A H -0.2707 0.3326 -0.0347 0.060 Uiso 1 1 calc R . .
H19B H -0.2711 0.3984 -0.1119 0.060 Uiso 1 1 calc R . .
H19C H -0.1456 0.3640 -0.0496 0.060 Uiso 1 1 calc R . .
C30 C 0.2592(3) 0.14779(19) -0.04569(18) 0.0500(7) Uani 1 1 d . . .
H30A H 0.1920 0.1291 -0.0242 0.075 Uiso 1 1 calc R . .
H30B H 0.3345 0.1206 -0.0109 0.075 Uiso 1 1 calc R . .
H30C H 0.2438 0.1271 -0.1041 0.075 Uiso 1 1 calc R . .
C18 C -0.0898(2) 0.02843(17) -0.11914(17) 0.0440(6) Uani 1 1 d . . .
H18A H -0.0075 0.0473 -0.0884 0.066 Uiso 1 1 calc R . .
H18B H -0.0871 -0.0114 -0.1661 0.066 Uiso 1 1 calc R . .
H18C H -0.1259 -0.0047 -0.0809 0.066 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
Ni1 N1 1.8718(18) . ?
Ni1 N2 1.9303(18) . ?
Ni1 N3 1.9454(19) . ?
N1 C1 1.333(3) . ?
N1 C6 1.430(3) . ?
N2 C3 1.327(3) . ?
N2 C12 1.426(3) . ?
N3 C24 1.347(3) . ?
N3 C28 1.355(3) . ?
C3 C2 1.402(3) . ?
C3 C5 1.520(3) . ?
C14 C15 1.390(3) . ?
C14 C13 1.391(3) . ?
C16 C15 1.386(3) . ?
C16 C17 1.392(3) . ?
C2 C1 1.403(3) . ?
C17 C12 1.408(3) . ?
C17 C21 1.504(3) . ?
C24 C25 1.379(3) . ?
C10 C9 1.391(3) . ?
C10 C11 1.399(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.404(3) . ?
C1 C4 1.516(3) . ?
C15 C23 1.515(3) . ?
C11 C18 1.502(3) . ?
C12 C13 1.402(3) . ?
C7 C8 1.395(3) . ?
C7 C19 1.514(3) . ?
C26 C25 1.387(3) . ?
C26 C27 1.388(4) . ?
C26 C29 1.507(3) . ?
C27 C28 1.384(3) . ?
C28 C30 1.499(4) . ?
C8 C9 1.389(3) . ?
C9 C22 1.511(3) . ?
C13 C20 1.506(3) . ?
