#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100263.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_4100263
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C48 H48 Br2 N2 Ni'
_chemical_formula_sum            'C25 H25 Br Cl2 N Ni0.5'
_chemical_formula_weight         519.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.255(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.048(2)
_cell_length_b                   11.7172(10)
_cell_length_c                   15.9494(14)
_cell_measurement_temperature    173(2)
_cell_volume                     4668.1(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      0
_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      'C 2'
_cod_original_formula_sum        'C25 H25 Br Cl2 N Ni0.50'
_cod_database_code               4100263
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'
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
Br1 Br 0.017096(13) 0.41393(2) 0.130415(18) 0.04121(10) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.51777(3) 0.2500 0.02149(10) Uani 1 2 d S . .
Cl1 Cl 0.35093(5) 0.80382(11) 0.24265(7) 0.0759(3) Uani 1 1 d . . .
Cl2 Cl 0.31281(4) 0.75918(11) 0.07013(7) 0.0720(3) Uani 1 1 d . . .
N1 N -0.04818(7) 0.64879(15) 0.20852(11) 0.0175(3) Uani 1 1 d . . .
C1 C -0.02600(8) 0.74622(18) 0.22281(12) 0.0175(4) Uani 1 1 d . . .
C1S C 0.35789(15) 0.8361(3) 0.1377(3) 0.0550(9) Uani 1 1 d . . .
H1SA H 0.3949 0.8185 0.1241 0.066 Uiso 1 1 calc R . .
H1SB H 0.3518 0.9188 0.1286 0.066 Uiso 1 1 calc R . .
C2 C -0.03849(8) 0.86513(18) 0.20198(13) 0.0202(4) Uani 1 1 d . . .
C3 C 0.0000 0.9308(3) 0.2500 0.0213(6) Uani 1 2 d S . .
C4 C 0.0000 1.0501(3) 0.2500 0.0275(7) Uani 1 2 d S . .
C5 C -0.03916(12) 1.1044(2) 0.19489(18) 0.0339(5) Uani 1 1 d . . .
H5 H -0.0400(15) 1.189(3) 0.190(2) 0.049(10) Uiso 1 1 d . . .
C6 C -0.07557(11) 1.0402(2) 0.14629(18) 0.0347(6) Uani 1 1 d . . .
H6 H -0.1027(12) 1.076(3) 0.108(2) 0.032(8) Uiso 1 1 d . . .
C7 C -0.07645(10) 0.9194(2) 0.14906(16) 0.0279(5) Uani 1 1 d . . .
H7 H -0.1013(12) 0.879(3) 0.1151(18) 0.026(7) Uiso 1 1 d . . .
C8 C -0.09917(8) 0.64046(17) 0.16078(13) 0.0190(4) Uani 1 1 d . . .
C9 C -0.09974(9) 0.6242(2) 0.07411(14) 0.0246(4) Uani 1 1 d . . .
H9 H -0.0686(12) 0.627(3) 0.0459(19) 0.028(7) Uiso 1 1 d . . .
C10 C -0.14841(10) 0.6091(2) 0.02758(15) 0.0275(5) Uani 1 1 d . . .
H10 H -0.1480(12) 0.595(3) -0.032(2) 0.029(7) Uiso 1 1 d . . .
C11 C -0.19597(9) 0.6061(2) 0.06664(16) 0.0277(5) Uani 1 1 d . . .
C12 C -0.19397(9) 0.6213(2) 0.15389(16) 0.0267(5) Uani 1 1 d . . .
H12 H -0.2279(14) 0.619(3) 0.181(2) 0.044(9) Uiso 1 1 d . . .
C13 C -0.14621(8) 0.64123(18) 0.20294(13) 0.0207(4) Uani 1 1 d . . .
C14 C -0.14358(9) 0.65839(19) 0.29816(14) 0.0221(4) Uani 1 1 d . . .
H14 H -0.1142(10) 0.611(2) 0.3187(15) 0.013(6) Uiso 1 1 d . . .
C15 C -0.13059(8) 0.77970(19) 0.32898(13) 0.0204(4) Uani 1 1 d . . .
C16 C -0.09073(9) 0.7947(2) 0.39558(13) 0.0227(4) Uani 1 1 d . . .
C17 C -0.07682(10) 0.9044(2) 0.42361(15) 0.0277(5) Uani 1 1 d . . .
H17 H -0.0497(13) 0.910(3) 0.463(2) 0.030(8) Uiso 1 1 d . . .
C18 C -0.10180(11) 1.0011(2) 0.38990(16) 0.0304(5) Uani 1 1 d . . .
C19 C -0.14272(11) 0.9848(2) 0.32723(16) 0.0313(5) Uani 1 1 d . . .
H19 H -0.1611(13) 1.045(3) 0.300(2) 0.034(8) Uiso 1 1 d . . .
C20 C -0.15753(10) 0.8777(2) 0.29634(15) 0.0280(5) Uani 1 1 d . . .
C21 C -0.24907(11) 0.5851(3) 0.01720(19) 0.0413(7) Uani 1 1 d . . .
H21A H -0.2453 0.6001 -0.0425 0.062 Uiso 1 1 calc R . .
H21B H -0.2763 0.6360 0.0376 0.062 Uiso 1 1 calc R . .
H21C H -0.2599 0.5056 0.0245 0.062 Uiso 1 1 calc R . .
C22 C -0.19282(11) 0.6116(3) 0.33873(17) 0.0339(5) Uani 1 1 d . . .
H22C H -0.1865(12) 0.618(3) 0.398(2) 0.030(7) Uiso 1 1 d . . .
H22B H -0.2216(14) 0.658(3) 0.324(2) 0.036(8) Uiso 1 1 d . . .
H22A H -0.1990(13) 0.527(3) 0.324(2) 0.036(8) Uiso 1 1 d . . .
C23 C -0.06269(11) 0.6959(2) 0.44006(16) 0.0301(5) Uani 1 1 d . . .
H23C H -0.0427(13) 0.656(3) 0.403(2) 0.035(8) Uiso 1 1 d . . .
H23B H -0.0872(16) 0.643(4) 0.460(2) 0.054(10) Uiso 1 1 d . . .
H23A H -0.0397(14) 0.719(3) 0.489(2) 0.043(9) Uiso 1 1 d . . .
C24 C -0.08556(15) 1.1189(3) 0.4200(2) 0.0440(7) Uani 1 1 d . . .
H24B H -0.108(2) 1.162(4) 0.444(3) 0.084(15) Uiso 1 1 d . . .
H24A H -0.0749(17) 1.162(4) 0.378(3) 0.058(11) Uiso 1 1 d . . .
C25 C -0.20237(13) 0.8739(3) 0.2280(2) 0.0444(7) Uani 1 1 d . . .
H25C H -0.2284(17) 0.824(4) 0.244(2) 0.055(11) Uiso 1 1 d . . .
H25B H -0.1880(13) 0.850(3) 0.175(2) 0.038(9) Uiso 1 1 d . . .
H25A H -0.2175(17) 0.947(4) 0.217(3) 0.066(12) Uiso 1 1 d . . .
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
Br1 Ni1 2.3287(4) . ?
Ni1 N1 2.0329(17) . ?
Ni1 N1 2.0329(17) 2 ?
Ni1 Br1 2.3287(4) 2 ?
Cl1 C1S 1.737(4) . ?
Cl2 C1S 1.752(4) . ?
N1 C1 1.283(3) . ?
N1 C8 1.441(3) . ?
C1 C2 1.461(3) . ?
C1 C1 1.511(4) 2 ?
C2 C7 1.379(3) . ?
C2 C3 1.414(3) . ?
C3 C4 1.398(4) . ?
C3 C2 1.414(3) 2 ?
C4 C5 1.418(3) 2 ?
C4 C5 1.418(3) . ?
C5 C6 1.376(4) . ?
C6 C7 1.416(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.399(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.385(4) . ?
C11 C12 1.400(3) . ?
C11 C21 1.515(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.529(3) . ?
C14 C15 1.531(3) . ?
C14 C22 1.536(3) . ?
C15 C20 1.412(3) . ?
C15 C16 1.414(3) . ?
C16 C17 1.397(3) . ?
C16 C23 1.504(3) . ?
C17 C18 1.383(4) . ?
C18 C19 1.391(4) . ?
C18 C24 1.507(4) . ?
C19 C20 1.388(4) . ?
C20 C25 1.507(4) . ?
