#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061354.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_4061354
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C56 H68 N6 Ni O2'
_chemical_formula_weight         915.87
_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                102.198(8)
_cell_angle_beta                 104.316(8)
_cell_angle_gamma                93.127(9)
_cell_formula_units_Z            1
_cell_length_a                   8.315(4)
_cell_length_b                   12.634(6)
_cell_length_c                   12.828(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1268.1(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.199
_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               4061354
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
Ni1 Ni 0.5000 0.0000 0.0000 0.0376(2) Uani 1 2 d S . .
N1 N 0.2866(3) 0.0382(2) 0.1530(2) 0.0391(6) Uani 1 1 d . . .
N2 N 0.1998(3) 0.1071(2) 0.0136(2) 0.0404(7) Uani 1 1 d . . .
C1 C 0.3209(4) 0.0514(3) 0.0585(2) 0.0363(7) Uani 1 1 d . . .
C2 C 0.0912(4) 0.1300(3) 0.0791(3) 0.0472(9) Uani 1 1 d . . .
H2A H -0.0016 0.1679 0.0652 0.057 Uiso 1 1 calc R . .
C3 C 0.1453(4) 0.0872(3) 0.1661(3) 0.0484(9) Uani 1 1 d . . .
H3A H 0.0974 0.0898 0.2248 0.058 Uiso 1 1 calc R . .
C4 C 0.3961(4) -0.0092(3) 0.2346(3) 0.0471(9) Uani 1 1 d . . .
H4A H 0.4619 0.0494 0.2941 0.057 Uiso 1 1 calc R . .
H4B H 0.4729 -0.0491 0.1999 0.057 Uiso 1 1 calc R . .
C5 C 0.3060(4) -0.0854(3) 0.2839(3) 0.0425(8) Uani 1 1 d . . .
C6 C 0.2602(4) -0.1942(3) 0.2268(3) 0.0491(9) Uani 1 1 d . . .
C7 C 0.2739(5) -0.2344(4) 0.1166(3) 0.0636(11) Uani 1 1 d . . .
H7A H 0.3150 -0.1862 0.0812 0.076 Uiso 1 1 calc R . .
C8 C 0.2295(6) -0.3389(5) 0.0629(4) 0.0916(16) Uani 1 1 d . . .
H8A H 0.2385 -0.3621 -0.0090 0.110 Uiso 1 1 calc R . .
C9 C 0.1697(6) -0.4132(4) 0.1150(5) 0.1008(19) Uani 1 1 d . . .
H9A H 0.1412 -0.4858 0.0773 0.121 Uiso 1 1 calc R . .
C10 C 0.1519(5) -0.3819(4) 0.2202(5) 0.0892(15) Uani 1 1 d . . .
H10A H 0.1132 -0.4330 0.2536 0.107 Uiso 1 1 calc R . .
C11 C 0.1934(4) -0.2697(3) 0.2783(4) 0.0594(10) Uani 1 1 d . . .
C12 C 0.1731(5) -0.2321(4) 0.3839(4) 0.0684(12) Uani 1 1 d . . .
H12A H 0.1343 -0.2816 0.4188 0.082 Uiso 1 1 calc R . .
C13 C 0.2087(4) -0.1241(4) 0.4380(3) 0.0546(10) Uani 1 1 d . . .
C14 C 0.1799(5) -0.0839(5) 0.5452(4) 0.0767(14) Uani 1 1 d . . .
H14A H 0.1384 -0.1325 0.5800 0.092 Uiso 1 1 calc R . .
C15 C 0.2119(6) 0.0215(5) 0.5948(4) 0.0866(16) Uani 1 1 d . . .
H15A H 0.1910 0.0456 0.6633 0.104 Uiso 1 1 calc R . .
C16 C 0.2762(5) 0.0964(4) 0.5458(3) 0.0768(13) Uani 1 1 d . . .
H16A H 0.2965 0.1698 0.5816 0.092 Uiso 1 1 calc R . .
C17 C 0.3094(5) 0.0634(3) 0.4469(3) 0.0609(10) Uani 1 1 d . . .
H17A H 0.3547 0.1146 0.4165 0.073 Uiso 1 1 calc R . .
C18 C 0.2771(4) -0.0477(3) 0.3879(3) 0.0463(9) Uani 1 1 d . . .
C19 C 0.1919(4) 0.1435(3) -0.0880(3) 0.0456(8) Uani 1 1 d . . .
H19A H 0.0763 0.1352 -0.1309 0.055 Uiso 1 1 calc R . .
H19B H 0.2523 0.0972 -0.1317 0.055 Uiso 1 1 calc R . .
C20 C 0.2640(5) 0.2604(3) -0.0675(3) 0.0553(10) Uani 1 1 d . . .
H20A H 0.3730 0.2721 -0.0147 0.066 Uiso 1 1 calc R . .
H20B H 0.1923 0.3080 -0.0355 0.066 Uiso 1 1 calc R . .
C21 C 0.2807(4) 0.2892(3) -0.1733(3) 0.0520(9) Uani 1 1 d . . .
H21A H 0.1734 0.2703 -0.2278 0.062 Uiso 1 1 calc R . .
H21B H 0.3594 0.2450 -0.2014 0.062 Uiso 1 1 calc R . .
C22 C 0.3385(5) 0.4080(3) -0.1609(3) 0.0616(10) Uani 1 1 d . . .
H22A H 0.2544 0.4520 -0.1401 0.074 Uiso 1 1 calc R . .
H22B H 0.4405 0.4290 -0.1015 0.074 Uiso 1 1 calc R . .
C23 C 0.3701(5) 0.4323(3) -0.2651(3) 0.0646(11) Uani 1 1 d . . .
H23A H 0.2667 0.4134 -0.3235 0.078 Uiso 1 1 calc R . .
H23B H 0.4505 0.3857 -0.2874 0.078 Uiso 1 1 calc R . .
C24 C 0.4344(5) 0.5494(3) -0.2549(3) 0.0711(12) Uani 1 1 d . . .
H24A H 0.3559 0.5966 -0.2308 0.085 Uiso 1 1 calc R . .
H24B H 0.5400 0.5679 -0.1985 0.085 Uiso 1 1 calc R . .
C25 C 0.4590(7) 0.5706(4) -0.3618(4) 0.0959(16) Uani 1 1 d . . .
H25A H 0.5428 0.5266 -0.3831 0.115 Uiso 1 1 calc R . .
H25B H 0.3552 0.5470 -0.4192 0.115 Uiso 1 1 calc R . .
C26 C 0.5113(7) 0.6863(4) -0.3564(5) 0.1153(19) Uani 1 1 d . . .
H26A H 0.5243 0.6932 -0.4271 0.173 Uiso 1 1 calc R . .
H26B H 0.6156 0.7101 -0.3013 0.173 Uiso 1 1 calc R . .
H26C H 0.4277 0.7305 -0.3375 0.173 Uiso 1 1 calc R . .
N3 N 0.2546(4) -0.1735(3) -0.1706(3) 0.0786(11) Uani 1 1 d . . .
C27 C 0.3503(4) -0.1075(3) -0.1055(3) 0.0475(9) Uani 1 1 d . . .
O1 O 0.9867(9) 0.6272(5) 0.6991(10) 0.303(6) Uani 1 1 d . . .
H1A H 1.0127 0.6263 0.7613 0.363 Uiso 1 1 d R . .
C28 C 0.9960(16) 0.6701(13) 0.6238(7) 0.284(8) Uani 1 1 d . . .
H28A H 0.9041 0.6398 0.5604 0.340 Uiso 1 1 calc R . .
H28B H 1.0993 0.6572 0.6050 0.340 Uiso 1 1 calc R . .
H28C H 0.9921 0.7472 0.6466 0.340 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 C27 1.853(4) . ?
Ni1 C27 1.853(4) 2_655 ?
Ni1 C1 1.912(3) . ?
Ni1 C1 1.912(3) 2_655 ?
N1 C1 1.353(4) . ?
N1 C3 1.387(4) . ?
N1 C4 1.462(4) . ?
N2 C1 1.343(4) . ?
N2 C2 1.380(4) . ?
N2 C19 1.460(4) . ?
C2 C3 1.331(5) . ?
C4 C5 1.516(5) . ?
C5 C6 1.397(5) . ?
C5 C18 1.402(4) . ?
C6 C11 1.431(5) . ?
C6 C7 1.432(5) . ?
C7 C8 1.338(6) . ?
C8 C9 1.398(7) . ?
C9 C10 1.370(7) . ?
C10 C11 1.434(6) . ?
C11 C12 1.392(6) . ?
C12 C13 1.373(5) . ?
C13 C18 1.432(5) . ?
C13 C14 1.445(5) . ?
C14 C15 1.329(6) . ?
C15 C16 1.392(7) . ?
C16 C17 1.350(5) . ?
C17 C18 1.423(5) . ?
C19 C20 1.507(5) . ?
C20 C21 1.513(5) . ?
C21 C22 1.514(5) . ?
C22 C23 1.512(5) . ?
C23 C24 1.512(5) . ?
C24 C25 1.511(6) . ?
C25 C26 1.485(6) . ?
N3 C27 1.153(4) . ?
O1 C28 1.220(11) . ?
