#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100506.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_4100506
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 Co N12 O12 S'
_chemical_formula_weight         1135.00
_chemical_name_common            CoL4
_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                   18.188(3)
_cell_length_b                   18.188(3)
_cell_length_c                   8.1281(16)
_cell_measurement_temperature    288(2)
_cell_volume                     2688.7(8)
_diffrn_ambient_temperature      288(2)
_exptl_crystal_density_diffrn    1.402
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100506
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
Co1 Co 0.2500 0.2500 0.2418(11) 0.020(2) Uani 1 4 d S . .
S1 S 0.2500 0.7500 0.5000 0.017(2) Uani 1 4 d S . .
N2 N 0.22646(10) 0.53575(10) 0.48588(19) 0.0366(5) Uani 1 1 d . A .
C8 C 0.16376(13) 0.63164(13) 0.9942(3) 0.0336(6) Uani 1 1 d . . .
O2 O 0.2500 0.2500 -0.0212(7) 0.0260(11) Uani 1 4 d S . .
N1 N 0.26767(9) 0.36870(8) 0.24051(16) 0.0280(4) Uani 1 1 d . . .
O1 O 0.2500 0.2500 0.4982(7) 0.0280(12) Uani 1 4 d S . .
C11 C 0.08254(16) 0.51447(15) 1.1120(3) 0.0518(7) Uani 1 1 d . . .
C10 C 0.09026(13) 0.57633(13) 1.2103(3) 0.0411(6) Uani 1 1 d . . .
C9 C 0.13226(13) 0.63447(14) 1.1501(3) 0.0403(6) Uani 1 1 d . . .
C13 C 0.0517(2) 0.5817(2) 1.3747(4) 0.0630(8) Uani 1 1 d . . .
C7 C 0.15367(12) 0.56958(11) 0.8953(3) 0.0322(5) Uani 1 1 d . . .
C12 C 0.11387(16) 0.50997(14) 0.9559(3) 0.0497(7) Uani 1 1 d . . .
O4 O 0.28190(16) 0.69071(16) 0.4002(4) 0.0538(8) Uani 1 1 d . . .
C5 C 0.23970(11) 0.41223(10) 0.3582(3) 0.0298(5) Uani 1 1 d . . .
C2 C 0.31926(14) 0.47496(12) 0.1120(3) 0.0432(7) Uani 1 1 d . . .
C1 C 0.30747(13) 0.39962(12) 0.1208(3) 0.0378(6) Uani 1 1 d . . .
N3 N 0.18239(9) 0.57339(10) 0.73387(19) 0.0359(5) Uani 1 1 d . A .
C3 C 0.29125(14) 0.52008(13) 0.2343(3) 0.0368(6) Uani 1 1 d . . .
C4 C 0.25186(11) 0.48831(11) 0.3627(3) 0.0289(5) Uani 1 1 d . . .
C6 C 0.20067(14) 0.51555(11) 0.6368(3) 0.0404(6) Uani 1 1 d . . .
O3A O 0.212(3) 0.4526(14) 0.693(3) 0.039(6) Uani 0.44(14) 1 d P A 1
O5 O 0.3073(4) 0.3397(4) 0.7353(6) 0.0337(12) Uani 0.50 1 d P . .
O3B O 0.180(5) 0.4503(8) 0.667(5) 0.063(13) Uani 0.56(14) 1 d P A 2
H3N H 0.1910(3) 0.6246(3) 0.6876(6) 0.0466(11) Uani 1 1 d . . .
H5 H 0.2061(3) 0.3857(2) 0.4505(7) 0.0561(13) Uani 1 1 d . . .
H2N H 0.2353(3) 0.5902(3) 0.4643(6) 0.0537(12) Uani 1 1 d . . .
H8 H 0.1951(3) 0.6778(3) 0.9469(7) 0.0599(13) Uani 1 1 d . . .
H3 H 0.2990(4) 0.5793(3) 0.2322(7) 0.0651(16) Uani 1 1 d . . .
H12 H 0.1056(5) 0.4618(3) 0.8807(8) 0.093(2) Uani 1 1 d . . .
H9 H 0.1417(4) 0.6828(3) 1.2252(7) 0.0711(16) Uani 1 1 d . . .
H1 H 0.3307(4) 0.3624(3) 0.0313(8) 0.0720(17) Uani 1 1 d . . .
H2 H 0.3505(4) 0.4988(3) 0.0114(7) 0.079(2) Uani 1 1 d . . .
H11 H 0.0505(4) 0.4680(4) 1.1559(9) 0.091(2) Uani 1 1 d . . .
H1O H 0.2727(7) 0.2860(6) 0.5713(10) 0.041(2) Uani 0.50 1 d P . .
H4O H 0.2820(6) 0.3874(6) 0.7189(12) 0.046(2) Uani 0.50 1 d P . .
H2O H 0.2741(7) 0.2861(6) -0.0954(10) 0.042(2) Uani 0.50 1 d P . .
H3O H 0.3594(7) 0.3452(6) 0.7169(11) 0.047(2) Uani 0.50 1 d P . .
H13C H 0.0774(6) 0.6187(6) 1.4530(12) 0.121(3) Uani 1 1 d . . .
H13A H 0.0533(8) 0.5335(7) 1.4393(14) 0.159(6) Uani 1 1 d . . .
H13B H 0.0004(7) 0.5980(10) 1.3663(11) 0.180(7) Uani 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
Co1 O1 2.084(11) . ?
Co1 O2 2.138(11) . ?
Co1 N1 2.1826(15) 2 ?
Co1 N1 2.1826(15) 3 ?
Co1 N1 2.1826(15) . ?
Co1 N1 2.1826(15) 4 ?
S1 O4 1.469(3) 3_565 ?
S1 O4 1.469(3) 8_666 ?
S1 O4 1.469(3) . ?
S1 O4 1.469(3) 6_566 ?
N2 C6 1.364(3) . ?
N2 C4 1.400(3) . ?
N2 H2N 1.019(6) . ?
C8 C9 1.391(3) . ?
C8 C7 1.398(3) . ?
C8 H8 1.086(7) . ?
O2 H2O 0.994(10) . ?
N1 C1 1.337(3) . ?
N1 C5 1.342(2) . ?
O1 H1O 0.975(11) . ?
C11 C10 1.387(4) . ?
C11 C12 1.394(4) . ?
C11 H11 1.087(7) . ?
C10 C9 1.393(4) . ?
C10 C13 1.512(4) . ?
C9 H9 1.084(7) . ?
C13 H13C 1.039(14) . ?
C13 H13A 1.022(15) . ?
C13 H13B 0.981(14) . ?
C7 C12 1.394(3) . ?
C7 N3 1.414(3) . ?
C12 H12 1.078(7) . ?
C5 C4 1.402(3) . ?
C5 H5 1.081(6) . ?
C2 C3 1.386(3) . ?
C2 C1 1.389(3) . ?
C2 H2 1.086(6) . ?
C1 H1 1.080(6) . ?
N3 C6 1.356(3) . ?
N3 H3N 1.017(7) . ?
C3 C4 1.392(3) . ?
C3 H3 1.087(6) . ?
C6 O3A 1.251(16) . ?
C6 O3B 1.269(19) . ?
O5 H4O 0.991(16) . ?
O5 H3O 0.964(17) . ?
