#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100505.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_4100505
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_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           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.070(3)
_cell_length_b                   18.070(3)
_cell_length_c                   8.0756(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2636.9(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.429
_cod_database_code               4100505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -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
S1 S 0.0000 0.0000 0.5000 0.009(3) Uani 1 4 d S . .
Co1 Co 0.0000 0.5000 0.7618(8) 0.0080(14) Uani 1 2 d S . .
O4 O 0.0000 0.5000 1.0275(5) 0.0141(8) Uani 1 2 d S . .
N4 N 0.11835(11) 0.47960(11) 0.7619(3) 0.0121(4) Uani 1 1 d . . .
C5 C 0.01264(18) 0.33832(16) 0.6469(5) 0.0133(6) Uani 1 1 d . . .
C9 C 0.00304(17) 0.26189(16) 0.6435(5) 0.0123(6) Uani 1 1 d . . .
N2 N 0.02853(13) 0.21392(13) 0.5187(3) 0.0155(5) Uani 1 1 d . . .
N5 N 0.28684(13) 0.52139(12) 0.5160(3) 0.0147(5) Uani 1 1 d . . .
C22 C 0.38378(19) 0.61724(17) -0.1558(4) 0.0164(7) Uani 1 1 d . . .
C16 C 0.27028(16) 0.45312(17) 0.7653(5) 0.0155(6) Uani 1 1 d . . .
C4 C 0.11736(17) 0.11239(18) -0.1532(5) 0.0166(7) Uani 1 1 d . . .
C8 C 0.08777(17) 0.11679(18) 0.0055(5) 0.0146(7) Uani 1 1 d . . .
C21 C 0.38160(18) 0.58539(17) 0.0008(5) 0.0151(7) Uani 1 1 d . . .
N1 N -0.01552(11) 0.38090(11) 0.7673(3) 0.0126(4) Uani 1 1 d . . .
C17 C 0.23866(16) 0.49473(16) 0.6389(4) 0.0111(6) Uani 1 1 d . . .
C23 C 0.32329(17) 0.65723(17) -0.2185(5) 0.0161(7) Uani 1 1 d . . .
C7 C 0.10199(17) 0.17850(17) 0.1055(5) 0.0145(6) Uani 1 1 d . . .
O1 O 0.0762(3) 0.29847(18) 0.3358(5) 0.0293(9) Uani 1 1 d . . .
C14 C 0.14909(17) 0.43665(17) 0.8786(5) 0.0138(6) Uani 1 1 d . . .
N6 N 0.32369(12) 0.56538(12) 0.2637(3) 0.0144(5) Uani 1 1 d . . .
C20 C 0.31881(16) 0.59297(16) 0.1009(4) 0.0122(6) Uani 1 1 d . . .
C2 C -0.06378(19) 0.27361(17) 0.8989(5) 0.0176(7) Uani 1 1 d . . .
C18 C 0.16269(16) 0.50973(17) 0.6448(4) 0.0125(6) Uani 1 1 d . . .
O3 O 0.0000 0.5000 0.5059(5) 0.0143(8) Uani 1 2 d S . .
C3 C -0.03572(18) 0.22883(16) 0.7747(5) 0.0154(6) Uani 1 1 d . . .
C1 C -0.05330(18) 0.34910(17) 0.8913(5) 0.0166(7) Uani 1 1 d . . .
N3 N 0.07312(12) 0.17558(11) 0.2694(3) 0.0154(5) Uani 1 1 d . . .
C12 C 0.1454(2) 0.23542(19) 0.0437(5) 0.0203(8) Uani 1 1 d . . .
C25 C 0.25701(18) 0.63063(19) 0.0386(5) 0.0171(7) Uani 1 1 d . . .
C10 C 0.16303(18) 0.16847(18) -0.2154(5) 0.0181(7) Uani 1 1 d . . .
C15 C 0.22426(17) 0.42341(18) 0.8875(5) 0.0168(7) Uani 1 1 d . . .
C6 C 0.06051(17) 0.23416(16) 0.3716(4) 0.0149(6) Uani 1 1 d . . .
C11 C 0.1753(2) 0.22988(19) -0.1160(5) 0.0216(7) Uani 1 1 d . . .
C13 C 0.1991(2) 0.1620(2) -0.3824(6) 0.0257(8) Uani 1 1 d . . .
C19 C 0.26568(16) 0.54260(17) 0.3589(4) 0.0146(6) Uani 1 1 d . . .
C24 C 0.25995(17) 0.66135(19) -0.1192(5) 0.0193(7) Uani 1 1 d . . .
C26 C 0.3265(2) 0.6951(2) -0.3846(6) 0.0258(8) Uani 1 1 d . . .
S2 S 0.5000 0.5000 0.5000 0.009(3) Uani 1 4 d S . .
O7 O 0.4400(2) 0.4695(2) 0.6043(6) 0.0201(9) Uani 1 1 d . . .
O6 O -0.0302(2) 0.0599(2) 0.6031(6) 0.0181(8) Uani 1 1 d . . .
O5 O 0.09032(18) 0.44361(18) 0.2701(4) 0.0148(6) Uani 1 1 d . . .
H2O H 0.0358(3) 0.4770(4) 1.0995(8) 0.0308(13) Uani 1 1 d . . .
O2 O 0.20131(19) 0.5417(2) 0.3101(5) 0.0200(8) Uani 1 1 d . . .
H4O H 0.1382(3) 0.4696(3) 0.2846(8) 0.0275(13) Uani 1 1 d . . .
H4N H 0.3412(4) 0.5144(5) 0.5407(10) 0.0315(17) Uani 1 1 d . . .
H3N H 0.0612(4) 0.1235(4) 0.3137(10) 0.0292(17) Uani 1 1 d . . .
H2N H 0.0166(4) 0.1594(4) 0.5368(10) 0.0278(16) Uani 1 1 d . . .
H5N H 0.3766(4) 0.5612(4) 0.3132(10) 0.0247(16) Uani 1 1 d . . .
H5 H 0.0443(4) 0.3658(4) 0.5506(10) 0.0289(17) Uani 1 1 d . . .
H21 H 0.4298(4) 0.5565(4) 0.0501(9) 0.0282(16) Uani 1 1 d . . .
H18 H 0.1380(4) 0.5461(4) 0.5567(11) 0.0325(19) Uani 1 1 d . . .
H8 H 0.0533(4) 0.0735(4) 0.0543(11) 0.0350(18) Uani 1 1 d . . .
H22 H 0.4325(4) 0.6102(4) -0.2314(12) 0.0341(17) Uani 1 1 d . . .
H9 H 0.1059(5) 0.0632(4) -0.2302(12) 0.0405(19) Uani 1 1 d . . .
H25 H 0.2092(4) 0.6373(4) 0.1175(11) 0.0374(19) Uani 1 1 d . . .
H16 H 0.3291(4) 0.4442(4) 0.7715(11) 0.0326(16) Uani 1 1 d . . .
H26B H 0.3713(6) 0.6713(6) -0.4615(14) 0.058(3) Uani 1 1 d . . .
H13A H 0.1706(5) 0.1235(6) -0.4615(12) 0.050(2) Uani 1 1 d . . .
H12 H 0.1581(5) 0.2839(4) 0.1186(11) 0.042(2) Uani 1 1 d . . .
H14 H 0.1108(4) 0.4113(5) 0.9616(10) 0.0327(18) Uani 1 1 d . . .
H24 H 0.2128(4) 0.6915(5) -0.1646(10) 0.042(2) Uani 1 1 d . . .
H15 H 0.2484(4) 0.3898(4) 0.9870(11) 0.0327(17) Uani 1 1 d . . .
H11 H 0.2099(5) 0.2750(5) -0.1613(12) 0.047(2) Uani 1 1 d . . .
H26A H 0.2765(5) 0.6872(6) -0.4534(13) 0.051(2) Uani 1 1 d . . .
H13C H 0.2007(6) 0.2134(5) -0.4462(14) 0.059(3) Uani 1 1 d . . .
H3 H -0.0416(5) 0.1699(3) 0.7755(12) 0.0371(19) Uani 1 1 d . . .
H13B H 0.2549(6) 0.1437(7) -0.3698(15) 0.067(3) Uani 1 1 d . . .
H26C H 0.3354(9) 0.7527(6) -0.3739(16) 0.087(5) Uani 1 1 d . . .
H2 H -0.0929(5) 0.2496(4) 1.0035(11) 0.042(2) Uani 1 1 d . . .
H1 H -0.0765(4) 0.3874(4) 0.9874(10) 0.0316(17) Uani 1 1 d . . .
H3O H 0.0967(4) 0.3908(3) 0.2897(8) 0.0295(13) Uani 1 1 d . . .
H1O H 0.0359(3) 0.4781(3) 0.4332(7) 0.0263(12) 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
S1 O6 1.470(4) 4_556 ?
S1 O6 1.470(4) . ?
S1 O6 1.470(4) 2_556 ?
S1 O6 1.470(4) 3 ?
Co1 O3 2.066(8) . ?
Co1 O4 2.145(8) . ?
Co1 N4 2.170(2) . ?
Co1 N4 2.170(2) 3_565 ?
Co1 N1 2.171(2) . ?
Co1 N1 2.171(2) 3_565 ?
O4 H2O 0.964(7) . ?
N4 C14 1.341(4) . ?
N4 C18 1.353(4) . ?
C5 N1 1.340(4) . ?
C5 C9 1.392(4) . ?
C5 H5 1.086(8) . ?
C9 C3 1.404(5) . ?
C9 N2 1.407(4) . ?
N2 C6 1.370(5) . ?
N2 H2N 1.019(7) . ?
N5 C19 1.380(5) . ?
N5 C17 1.405(4) . ?
N5 H4N 1.010(8) . ?
C22 C21 1.390(5) . ?
C22 C23 1.405(5) . ?
C22 H22 1.078(8) . ?
C16 C17 1.391(5) . ?
C16 C15 1.398(5) . ?
C16 H16 1.076(7) . ?
C4 C8 1.391(5) . ?
C4 C10 1.400(5) . ?
C4 H9 1.105(8) . ?
C8 C7 1.401(5) . ?
C8 H8 1.075(8) . ?
C21 C20 1.400(5) . ?
C21 H21 1.091(7) . ?
N1 C1 1.342(4) . ?
C17 C18 1.400(4) . ?
C23 C24 1.400(5) . ?
C23 C26 1.507(6) . ?
C7 C12 1.386(5) . ?
C7 N3 1.424(4) . ?
O1 C6 1.231(5) . ?
C14 C15 1.381(4) . ?
C14 H14 1.067(8) . ?
N6 C19 1.363(4) . ?
N6 C20 1.409(4) . ?
N6 H5N 1.038(7) . ?
C20 C25 1.401(5) . ?
C2 C1 1.378(4) . ?
C2 C3 1.385(5) . ?
C2 H2 1.085(8) . ?
C18 H18 1.067(8) . ?
O3 H1O 0.960(7) . ?
C3 H3 1.071(7) . ?
C1 H1 1.121(8) . ?
N3 C6 1.362(4) . ?
N3 H3N 1.030(8) . ?
C12 C11 1.402(6) . ?
C12 H12 1.090(8) . ?
C25 C24 1.390(5) . ?
C25 H25 1.080(8) . ?
C10 C11 1.388(5) . ?
C10 C13 1.503(6) . ?
C15 H15 1.098(8) . ?
C11 H11 1.089(9) . ?
C13 H13A 1.076(12) . ?
C13 H13C 1.063(11) . ?
C13 H13B 1.065(11) . ?
C19 O2 1.228(5) . ?
C24 H24 1.076(8) . ?
C26 H26B 1.106(11) . ?
C26 H26A 1.071(10) . ?
C26 H26C 1.057(11) . ?
S2 O7 1.480(4) 4_656 ?
S2 O7 1.480(4) 3_665 ?
S2 O7 1.480(4) . ?
S2 O7 1.480(4) 2_566 ?
O5 H4O 0.992(7) . ?
O5 H3O 0.974(7) . ?
