#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100213.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_4100213
loop_
_publ_author_name
'Kogut, E.; Wiencko, H. L.; Zhang, L.; Cordeau, D. E.; Warren, Timothy H.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0533186
_journal_year                    2005
_chemical_formula_sum            'C33 H44 N3 Ni'
_chemical_formula_weight         541.42
_chemical_name_common            '[Me3NN]Ni=NAd'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0088(11)
_cell_length_b                   9.2319(6)
_cell_length_c                   19.0881(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2997.3(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.200
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.692763(19) 0.2500 0.578863(18) 0.02967(13) Uani 1 2 d S . .
N1 N 0.77014(12) 0.2500 0.64869(11) 0.0253(5) Uani 1 2 d S . .
N2 N 0.60823(12) 0.2500 0.64253(11) 0.0260(5) Uani 1 2 d S . .
C1 C 0.75831(15) 0.2500 0.71794(13) 0.0233(5) Uani 1 2 d S . .
C3 C 0.61241(15) 0.2500 0.71196(14) 0.0254(6) Uani 1 2 d S . .
C18 C 0.75361(16) 0.2500 0.42820(14) 0.0286(6) Uani 1 2 d S . .
C8 C 0.96214(10) 0.1209(2) 0.57968(9) 0.0248(4) Uani 1 1 d . . .
H8 H 0.9879 0.0319 0.5698 0.030 Uiso 1 1 calc R . .
C2 C 0.68369(14) 0.2500 0.74776(14) 0.0251(6) Uani 1 2 d S . .
H2 H 0.6811 0.2500 0.7975 0.030 Uiso 1 2 calc SR . .
C10 C 0.53177(14) 0.2500 0.60966(13) 0.0254(6) Uani 1 2 d S . .
C20 C 0.69290(17) 0.2500 0.36824(15) 0.0330(6) Uani 1 2 d S . .
H20A H 0.6590 0.3369 0.3719 0.040 Uiso 0.50 1 calc PR . .
H20B H 0.6590 0.1631 0.3719 0.040 Uiso 0.50 1 calc PR . .
C19 C 0.80587(13) 0.1144(2) 0.42105(11) 0.0371(5) Uani 1 1 d . . .
H19A H 0.8452 0.1129 0.4593 0.045 Uiso 1 1 calc R . .
H19B H 0.7731 0.0262 0.4251 0.045 Uiso 1 1 calc R . .
C13 C 0.38779(16) 0.2500 0.53956(15) 0.0336(7) Uani 1 2 d S . .
C11 C 0.49578(11) 0.1178(2) 0.59326(10) 0.0297(4) Uani 1 1 d . . .
C6 C 0.84961(14) 0.2500 0.62255(13) 0.0232(5) Uani 1 2 d S . .
C12 C 0.42387(12) 0.1207(2) 0.55787(11) 0.0328(5) Uani 1 1 d . . .
H12 H 0.3991 0.0318 0.5461 0.039 Uiso 1 1 calc R . .
C9 C 1.00048(15) 0.2500 0.56465(13) 0.0252(6) Uani 1 2 d S . .
C5 C 0.53809(16) 0.2500 0.75460(15) 0.0373(7) Uani 1 2 d S . .
H5A H 0.5496 0.2843 0.8021 0.056 Uiso 0.50 1 calc PR . .
H5B H 0.5169 0.1514 0.7568 0.056 Uiso 0.50 1 calc PR . .
H5C H 0.4994 0.3143 0.7327 0.056 Uiso 0.50 1 calc PR . .
C22 C 0.73590(18) 0.2500 0.29714(15) 0.0328(7) Uani 1 2 d S . .
H22 H 0.6963 0.2500 0.2584 0.039 Uiso 1 2 calc SR . .
C4 C 0.82847(15) 0.2500 0.76670(14) 0.0307(6) Uani 1 2 d S . .
H4A H 0.8106 0.2657 0.8149 0.046 Uiso 0.50 1 calc PR . .
H4B H 0.8647 0.3277 0.7532 0.046 Uiso 0.50 1 calc PR . .
H4C H 0.8556 0.1565 0.7636 0.046 Uiso 0.50 1 calc PR . .
N3 N 0.71416(14) 0.2500 0.49389(13) 0.0391(7) Uani 1 2 d S . .
C7 C 0.88688(11) 0.1178(2) 0.60892(9) 0.0251(4) Uani 1 1 d . . .
C15 C 1.08343(17) 0.2500 0.53605(16) 0.0361(7) Uani 1 2 d S . .
H15A H 1.1006 0.1500 0.5281 0.054 Uiso 0.50 1 calc PR . .
H15B H 1.1187 0.2967 0.5698 0.054 Uiso 0.50 1 calc PR . .
H15C H 1.0848 0.3033 0.4917 0.054 Uiso 0.50 1 calc PR . .
C23 C 0.89919(19) 0.2500 0.34491(17) 0.0482(9) Uani 1 2 d S . .
H23A H 0.9384 0.2500 0.3832 0.058 Uiso 1 2 calc SR . .
H23B H 0.9278 0.2500 0.2997 0.058 Uiso 1 2 calc SR . .
C14 C 0.84680(13) -0.0234(2) 0.62449(12) 0.0380(5) Uani 1 1 d . . .
H14A H 0.8015 -0.0351 0.5933 0.057 Uiso 1 1 calc R . .
H14B H 0.8290 -0.0239 0.6733 0.057 Uiso 1 1 calc R . .
H14C H 0.8838 -0.1033 0.6170 0.057 Uiso 1 1 calc R . .
C17 C 0.31112(18) 0.2500 0.4989(2) 0.0506(9) Uani 1 2 d S . .
H17A H 0.2699 0.2043 0.5271 0.076 Uiso 0.50 1 calc PR . .
H17B H 0.3180 0.1957 0.4552 0.076 Uiso 0.50 1 calc PR . .
H17C H 0.2960 0.3500 0.4881 0.076 Uiso 0.50 1 calc PR . .
C16 C 0.53252(14) -0.0240(3) 0.61408(12) 0.0447(6) Uani 1 1 d . . .
H16A H 0.5286 -0.0361 0.6650 0.067 Uiso 1 1 calc R . .
H16B H 0.5880 -0.0246 0.6001 0.067 Uiso 1 1 calc R . .
H16C H 0.5049 -0.1036 0.5907 0.067 Uiso 1 1 calc R . .
C21 C 0.84813(14) 0.1151(3) 0.35006(11) 0.0410(5) Uani 1 1 d . . .
H21 H 0.8819 0.0268 0.3460 0.049 Uiso 1 1 calc R . .
C24 C 0.78678(14) 0.1147(3) 0.29165(11) 0.0420(5) Uani 1 1 d . . .
H24A H 0.8133 0.1124 0.2455 0.050 Uiso 1 1 calc R . .
H24B H 0.7534 0.0272 0.2956 0.050 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 N3 1.662(2) . ?
Ni1 N1 1.873(2) . ?
Ni1 N2 1.883(2) . ?
N1 C1 1.337(3) . ?
N1 C6 1.441(3) . ?
N2 C3 1.327(3) . ?
N2 C10 1.444(3) . ?
C1 C2 1.391(3) . ?
C1 C4 1.513(3) . ?
C3 C2 1.392(4) . ?
C3 C5 1.504(3) . ?
C18 N3 1.422(3) . ?
C18 C19 1.541(3) 8_565 ?
C18 C19 1.541(3) . ?
C18 C20 1.542(4) . ?
C8 C9 1.388(2) . ?
C8 C7 1.397(2) . ?
C10 C11 1.401(2) 8_565 ?
C10 C11 1.401(2) . ?
C20 C22 1.542(4) . ?
C19 C21 1.534(3) . ?
C13 C12 1.387(3) 8_565 ?
C13 C12 1.387(3) . ?
C13 C17 1.518(4) . ?
C11 C12 1.397(3) . ?
C11 C16 1.504(3) . ?
C6 C7 1.400(2) 8_565 ?
C6 C7 1.400(2) . ?
C9 C8 1.388(2) 8_565 ?
C9 C15 1.513(4) . ?
C22 C24 1.523(3) 8_565 ?
C22 C24 1.523(3) . ?
C7 C14 1.501(3) . ?
C23 C21 1.522(3) 8_565 ?
C23 C21 1.522(3) . ?
C21 C24 1.527(3) . ?
