#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100514.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_4100514
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 Ni O12 S'
_chemical_formula_weight         1135.89
_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                   18.028(3)
_cell_length_b                   18.028(3)
_cell_length_c                   8.1143(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2637.3(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.430
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      'P 4/n'
_cod_database_code               4100514
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 0.7500 0.7500 0.24188(7) 0.01795(19) Uani 1 4 d S . .
S1 S 0.7500 1.2500 0.5000 0.0213(3) Uani 1 4 d S . .
N2 N 0.77610(10) 1.03450(11) 0.4843(3) 0.0265(5) Uani 1 1 d . A .
C5 C 0.76163(11) 0.91043(11) 0.3567(3) 0.0221(5) Uani 1 1 d . . .
H5 H 0.7918 0.8888 0.4399 0.026 Uiso 1 1 calc R . .
C8 C 0.83781(11) 1.13246(11) 0.9943(3) 0.0261(6) Uani 1 1 d . . .
H8 H 0.8091 1.1728 0.9546 0.031 Uiso 1 1 calc R . .
N1 N 0.73262(9) 0.86638(9) 0.2403(2) 0.0200(4) Uani 1 1 d . . .
C3 C 0.70981(12) 1.01790(12) 0.2326(3) 0.0280(6) Uani 1 1 d . . .
H3 H 0.7027 1.0701 0.2283 0.034 Uiso 1 1 calc R . .
N3 N 0.82006(11) 1.07268(11) 0.7333(3) 0.0263(5) Uani 1 1 d . A .
C1 C 0.69168(12) 0.89779(12) 0.1217(3) 0.0277(6) Uani 1 1 d . . .
H1 H 0.6693 0.8667 0.0413 0.033 Uiso 1 1 calc R . .
C9 C 0.86886(12) 1.13624(12) 1.1493(3) 0.0291(6) Uani 1 1 d . . .
H9 H 0.8613 1.1794 1.2143 0.035 Uiso 1 1 calc R . .
C2 C 0.68073(13) 0.97310(12) 0.1113(3) 0.0322(6) Uani 1 1 d . . .
H2 H 0.6536 0.9938 0.0222 0.039 Uiso 1 1 calc R . .
C10 C 0.91098(12) 1.07819(13) 1.2125(3) 0.0293(6) Uani 1 1 d . . .
O3A O 0.7939(3) 0.9515(5) 0.6880(14) 0.0312(16) Uani 0.50 1 d P A 1
C11 C 0.91811(13) 1.01574(13) 1.1154(3) 0.0355(6) Uani 1 1 d . . .
H11 H 0.9447 0.9744 1.1578 0.043 Uiso 1 1 calc R . .
C4 C 0.74926(11) 0.98658(11) 0.3605(3) 0.0217(5) Uani 1 1 d . . .
C7 C 0.84797(11) 1.07046(11) 0.8955(3) 0.0243(6) Uani 1 1 d . . .
C6 C 0.80227(13) 1.01512(12) 0.6350(3) 0.0322(6) Uani 1 1 d . . .
C13 C 0.94879(14) 1.08349(15) 1.3770(3) 0.0458(7) Uani 1 1 d . . .
H13A H 0.9483 1.0348 1.4305 0.069 Uiso 1 1 calc R . .
H13C H 0.9225 1.1194 1.4464 0.069 Uiso 1 1 calc R . .
H13B H 1.0002 1.0998 1.3614 0.069 Uiso 1 1 calc R . .
C12 C 0.88811(13) 1.01092(12) 0.9588(3) 0.0346(6) Uani 1 1 d . . .
H12 H 0.8949 0.9673 0.8949 0.042 Uiso 1 1 calc R . .
O4 O 0.71911(8) 1.19003(8) 0.3979(2) 0.0375(5) Uani 1 1 d . . .
O1 O 0.7500 0.7500 0.4979(5) 0.0262(8) Uani 1 4 d S . .
O2 O 0.7500 0.7500 -0.0196(4) 0.0247(8) Uani 1 4 d S . .
O5 O 0.8406(2) 0.8054(2) 0.7355(4) 0.0277(8) Uani 0.50 1 d P . .
H2O H 0.780(4) 0.775(4) -0.081(5) 0.052(19) Uiso 0.50 1 d P . .
H1O H 0.780(5) 0.775(6) 0.537(7) 0.09(3) Uiso 0.50 1 d P . .
O3B O 0.8249(4) 0.9493(5) 0.6666(14) 0.045(2) Uani 0.50 1 d P A 2
H4O H 0.878(3) 0.788(3) 0.720(7) 0.045(19) Uiso 0.50 1 d P . .
H3O H 0.851(2) 0.851(3) 0.723(5) 0.020(13) Uiso 0.50 1 d P . .
H2N H 0.7681(10) 1.0765(11) 0.460(3) 0.015(6) Uiso 1 1 d . . .
H3N H 0.8123(11) 1.1114(12) 0.696(3) 0.011(6) 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
Ni1 O1 2.078(4) . ?
Ni1 N1 2.1215(17) 4_565 ?
Ni1 N1 2.1215(17) 2_655 ?
Ni1 N1 2.1215(17) 3_665 ?
Ni1 N1 2.1215(17) . ?
Ni1 O2 2.122(4) . ?
S1 O4 1.4713(14) . ?
S1 O4 1.4713(15) 3_675 ?
S1 O4 1.4713(15) 8_766 ?
S1 O4 1.4713(15) 6_576 ?
N2 C6 1.356(3) . ?
N2 C4 1.411(3) . ?
C5 N1 1.340(3) . ?
C5 C4 1.391(3) . ?
C8 C9 1.378(3) . ?
C8 C7 1.388(3) . ?
N1 C1 1.339(3) . ?
C3 C2 1.377(3) . ?
C3 C4 1.379(3) . ?
N3 C6 1.348(3) . ?
N3 C7 1.409(3) . ?
C1 C2 1.374(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.380(3) . ?
C10 C13 1.502(3) . ?
O3A C6 1.234(10) . ?
C11 C12 1.384(3) . ?
C7 C12 1.393(3) . ?
C6 O3B 1.281(10) . ?
