#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100003.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_4100003
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0438821
_journal_year                    2005
_chemical_formula_sum            'C24 H24 N2 Ni O3'
_chemical_formula_weight         447.16
_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                78.551(4)
_cell_angle_beta                 88.502(4)
_cell_angle_gamma                69.455(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7145(16)
_cell_length_b                   8.3682(18)
_cell_length_c                   19.411(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1148.8(4)
_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               4100003
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 0.48633(6) 0.39266(6) 0.75506(2) 0.02190(15) Uani 1 1 d U . .
N1 N 0.1025(4) 0.5032(3) 0.80977(13) 0.0204(6) Uani 1 1 d U . .
C1 C 0.1577(4) 0.3920(4) 0.87870(16) 0.0204(6) Uani 1 1 d U . .
O1 O 0.6583(4) 0.3917(4) 0.88850(14) 0.0415(7) Uani 1 1 d U . .
N2 N 0.0998(4) 0.6325(3) 0.70307(13) 0.0210(6) Uani 1 1 d U . .
O2 O 0.5556(4) 0.0329(4) 0.74123(14) 0.0433(7) Uani 1 1 d U . .
C2 C 0.1519(5) 0.2238(4) 0.88899(18) 0.0264(7) Uani 1 1 d DU . .
O3 O 0.6414(4) 0.5640(4) 0.63499(14) 0.0459(7) Uani 1 1 d U . .
C3 C 0.2012(5) 0.1198(5) 0.95594(19) 0.0330(8) Uani 1 1 d U . .
H3 H 0.188(5) 0.004(5) 0.9583(17) 0.028(9) Uiso 1 1 d . . .
C4 C 0.2572(5) 0.1784(5) 1.00991(18) 0.0336(8) Uani 1 1 d DU . .
C5 C 0.2611(5) 0.3459(5) 0.99766(18) 0.0296(8) Uani 1 1 d U . .
H5 H 0.301(4) 0.392(4) 1.0370(17) 0.021(9) Uiso 1 1 d . . .
C6 C 0.2118(5) 0.4563(4) 0.93172(17) 0.0253(7) Uani 1 1 d DU . .
C7 C 0.0961(6) 0.1569(5) 0.8297(2) 0.0361(9) Uani 1 1 d DU . .
H7A H 0.181(4) 0.148(5) 0.7950(14) 0.085(18) Uiso 1 1 d D . .
H7B H -0.016(3) 0.228(4) 0.8070(18) 0.087(19) Uiso 1 1 d D . .
H7C H 0.090(6) 0.047(3) 0.8448(16) 0.080(17) Uiso 1 1 d D . .
C8 C 0.3150(7) 0.0605(6) 1.0823(2) 0.0576(14) Uani 1 1 d DU . .
H8A H 0.400(4) -0.048(2) 1.0794(15) 0.049(12) Uiso 1 1 d D . .
H8C H 0.214(3) 0.039(5) 1.1030(18) 0.13(3) Uiso 1 1 d D . .
H8B H 0.364(6) 0.109(4) 1.1117(15) 0.10(2) Uiso 1 1 d D . .
C9 C 0.2129(5) 0.6397(5) 0.9204(2) 0.0314(8) Uani 1 1 d DU . .
H9A H 0.293(4) 0.652(4) 0.9518(16) 0.093(19) Uiso 1 1 d D . .
H9B H 0.254(5) 0.674(4) 0.8766(10) 0.051(13) Uiso 1 1 d D . .
H9C H 0.096(2) 0.720(3) 0.923(2) 0.083(18) Uiso 1 1 d D . .
C10 C 0.2167(4) 0.5148(4) 0.75591(15) 0.0187(6) Uani 1 1 d U . .
C11 C -0.0794(5) 0.6128(5) 0.79098(19) 0.0280(8) Uani 1 1 d U . .
H11 H -0.174(5) 0.624(4) 0.8209(17) 0.024(9) Uiso 1 1 d . . .
C12 C -0.0821(5) 0.6932(4) 0.72432(18) 0.0257(7) Uani 1 1 d U . .
H12 H -0.171(4) 0.770(4) 0.6931(16) 0.013(8) Uiso 1 1 d . . .
C13 C 0.1551(4) 0.6948(4) 0.63450(16) 0.0201(6) Uani 1 1 d U . .
C14 C 0.1759(4) 0.5982(4) 0.58227(17) 0.0240(7) Uani 1 1 d DU . .
C15 C 0.2324(5) 0.6619(5) 0.51732(19) 0.0304(8) Uani 1 1 d U . .
H15 H 0.237(6) 0.600(5) 0.483(2) 0.048(13) Uiso 1 1 d . . .
C16 C 0.2643(5) 0.8185(5) 0.50395(19) 0.0338(8) Uani 1 1 d DU . .
C17 C 0.2390(5) 0.9113(5) 0.55683(19) 0.0320(8) Uani 1 1 d U . .
H17 H 0.267(5) 1.022(5) 0.5513(19) 0.041(11) Uiso 1 1 d . . .
C18 C 0.1861(5) 0.8530(4) 0.62300(18) 0.0270(7) Uani 1 1 d DU . .
C19 C 0.1410(6) 0.4287(5) 0.5958(2) 0.0347(9) Uani 1 1 d DU . .
H19A H 0.152(5) 0.387(4) 0.5546(10) 0.046(12) Uiso 1 1 d D . .
H19B H 0.222(4) 0.346(3) 0.6305(13) 0.060(14) Uiso 1 1 d D . .
H19C H 0.023(2) 0.440(4) 0.6110(18) 0.076(16) Uiso 1 1 d D . .
C20 C 0.3247(7) 0.8839(7) 0.4322(2) 0.0556(13) Uani 1 1 d DU . .
H20A H 0.451(2) 0.830(6) 0.429(2) 0.15(3) Uiso 1 1 d D . .
H20B H 0.268(6) 0.860(6) 0.3964(13) 0.11(2) Uiso 1 1 d D . .
H20C H 0.303(7) 1.002(2) 0.4245(19) 0.11(2) Uiso 1 1 d D . .
C21 C 0.1660(7) 0.9530(5) 0.6811(2) 0.0433(10) Uani 1 1 d DU . .
H21A H 0.198(5) 1.051(3) 0.6663(16) 0.077(16) Uiso 1 1 d D . .
H21B H 0.047(2) 0.987(5) 0.6965(18) 0.077(18) Uiso 1 1 d D . .
H21C H 0.244(4) 0.886(4) 0.7196(12) 0.078(17) Uiso 1 1 d D . .
C22 C 0.5886(5) 0.3932(5) 0.83708(18) 0.0274(7) Uani 1 1 d U . .
C23 C 0.5275(5) 0.1737(5) 0.74697(17) 0.0279(7) Uani 1 1 d U . .
C24 C 0.5768(5) 0.5016(5) 0.68134(18) 0.0310(8) Uani 1 1 d U . .
