#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100507.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_4100507
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 Ni O12 S'
_chemical_formula_weight         1134.00
_chemical_name_common            NiL4
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.958(3)
_cell_length_b                   17.958(3)
_cell_length_c                   8.0826(16)
_cell_measurement_temperature    4(2)
_cell_volume                     2606.6(7)
_diffrn_ambient_temperature      4(2)
_exptl_crystal_density_diffrn    1.445
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100507
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-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 0.2500 0.2500 0.2617(4) 0.0121(7) Uani 1 4 d S . .
S1 S 0.2500 0.7500 0.0000 0.007(3) Uani 1 4 d S . .
O1 O 0.2500 0.2500 0.0022(7) 0.0130(15) Uani 1 4 d S . .
N1 N 0.26754(12) 0.36670(12) 0.2631(2) 0.0136(4) Uani 1 1 d . . .
C1 C 0.30920(17) 0.39703(16) 0.3818(4) 0.0173(6) Uani 1 1 d . B .
H1 H 0.3336(5) 0.3602(4) 0.4714(9) 0.0362(18) Uani 1 1 d . . .
H1O H 0.2728(7) 0.2862(7) -0.0692(16) 0.025(2) Uiso 0.50 1 d P . .
O2 O 0.2500 0.2500 0.5240(9) 0.0139(14) Uani 1 4 d S . .
N2 N 0.22281(13) 0.53547(12) 0.0185(2) 0.0144(4) Uani 1 1 d . . .
C2 C 0.31991(18) 0.47353(17) 0.3927(4) 0.0192(6) Uani 1 1 d . . .
H2 H 0.3520(4) 0.4971(4) 0.4934(8) 0.0331(16) Uani 1 1 d . . .
H2N H 0.2328(4) 0.5907(3) 0.0409(9) 0.0277(13) Uani 1 1 d . . .
H2O H 0.2711(8) 0.2861(8) 0.5949(17) 0.031(3) Uiso 0.50 1 d P . .
O3A O 0.204(2) 0.4507(6) -0.1859(16) 0.011(4) Uani 0.45(8) 1 d PU A 1
O3B O 0.174(2) 0.4498(5) -0.165(2) 0.020(5) Uani 0.55(8) 1 d P A 2
N3 N 0.17847(12) 0.57387(12) -0.2323(2) 0.0154(5) Uani 1 1 d . A 2
C3 C 0.28993(17) 0.51900(17) 0.2706(4) 0.0148(6) Uani 1 1 d . B 2
H3 H 0.2993(4) 0.5794(4) 0.2757(9) 0.0335(16) Uani 1 1 d . C 2
H3N H 0.1871(3) 0.6258(3) -0.1853(8) 0.0245(12) Uani 1 1 d . D 2
O4 O 0.27916(17) 0.68900(18) 0.1034(4) 0.0148(6) Uani 1 1 d . E 2
C4 C 0.24915(15) 0.48747(15) 0.1407(4) 0.0130(6) Uani 1 1 d . B 2
O5 O 0.3041(4) 0.3417(4) -0.2311(8) 0.0156(13) Uani 0.50 1 d P F 2
C5 C 0.23725(16) 0.41024(16) 0.1453(4) 0.0146(6) Uani 1 1 d . B 2
H5 H 0.2041(4) 0.3831(4) 0.0529(8) 0.0281(13) Uani 1 1 d . G 2
H5O H 0.3589(7) 0.3479(7) -0.2121(19) 0.029(3) Uani 0.50 1 d P H 2
C6 C 0.19501(19) 0.51564(16) -0.1332(4) 0.0200(7) Uani 1 1 d . A 2
H6O H 0.2787(9) 0.3900(9) -0.2139(17) 0.034(3) Uani 0.50 1 d P I 2
C7 C 0.15081(16) 0.57037(16) -0.3965(3) 0.0143(6) Uani 1 1 d . A 2
C8 C 0.11030(18) 0.51034(17) -0.4605(4) 0.0174(6) Uani 1 1 d . A 2
H8 H 0.1022(5) 0.4604(4) -0.3858(9) 0.0392(18) Uani 1 1 d . J 2
C9 C 0.08094(18) 0.51542(17) -0.6201(4) 0.0173(6) Uani 1 1 d . A 2
H9 H 0.0482(4) 0.4687(4) -0.6669(8) 0.0373(17) Uani 1 1 d . K 2
C10 C 0.08924(16) 0.57872(16) -0.7184(4) 0.0146(6) Uani 1 1 d . A 2
C11 C 0.13133(16) 0.63757(16) -0.6545(4) 0.0155(6) Uani 1 1 d . A 2
H11 H 0.1409(4) 0.6873(4) -0.7274(8) 0.0303(14) Uani 1 1 d . L 2
C12 C 0.16216(18) 0.63358(18) -0.4957(3) 0.0144(6) Uani 1 1 d . A 2
H12 H 0.1941(4) 0.6795(4) -0.4455(8) 0.0285(14) Uani 1 1 d . M 2
C13 C 0.05203(17) 0.58449(18) -0.8849(4) 0.0191(6) Uani 1 1 d . A 2
H13A H 0.0783(5) 0.6262(5) -0.9624(10) 0.045(2) Uani 1 1 d . N 2
H13B H -0.0055(4) 0.5990(6) -0.8732(11) 0.054(2) Uani 1 1 d . O 2
H13C H 0.0544(5) 0.5317(5) -0.9503(10) 0.0412(18) Uani 1 1 d . P 2
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 O1 2.097(7) . ?
Ni1 N1 2.119(2) 4 ?
Ni1 N1 2.119(2) 3 ?
Ni1 N1 2.119(2) . ?
Ni1 N1 2.119(2) 2 ?
Ni1 O2 2.120(8) . ?
S1 O4 1.474(3) 6_565 ?
S1 O4 1.474(3) 3_565 ?
S1 O4 1.474(3) . ?
S1 O4 1.474(3) 8_665 ?
O1 H1O 0.962(13) . ?
N1 C1 1.333(3) . ?
N1 C5 1.347(3) . ?
C1 C2 1.390(4) . ?
C1 H1 1.073(7) . ?
O2 H2O 0.944(15) . ?
N2 C6 1.371(4) . ?
N2 C4 1.394(3) . ?
N2 H2N 1.025(7) . ?
C2 C3 1.389(4) . ?
C2 H2 1.083(7) . ?
O3B C6 1.270(14) . ?
N3 C6 1.350(3) . ?
N3 C7 1.418(3) . ?
N3 H3N 1.019(6) . ?
C3 C4 1.400(4) . ?
C3 H3 1.098(7) . ?
C4 C5 1.404(4) . ?
O5 H5O 1.002(16) . ?
O5 H6O 0.990(18) . ?
C5 H5 1.073(7) . ?
C7 C8 1.400(4) . ?
C7 C12 1.405(4) . ?
C8 C9 1.396(4) . ?
C8 H8 1.092(7) . ?
C9 C10 1.395(4) . ?
C9 H9 1.093(7) . ?
C10 C11 1.398(4) . ?
C10 C13 1.506(4) . ?
C11 C12 1.400(4) . ?
C11 H11 1.083(7) . ?
C12 H12 1.084(7) . ?
C13 H13A 1.084(8) . ?
C13 H13B 1.070(8) . ?
C13 H13C 1.086(8) . ?
