#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100509.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_4100509
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052081a
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 O12 S Zn'
_chemical_formula_weight         1136.00
_chemical_name_common            Zn_4K_p4n
_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                   18.0055(5)
_cell_length_b                   18.0055(5)
_cell_length_c                   8.0891(3)
_cell_measurement_temperature    4(2)
_cell_volume                     2622.47(14)
_diffrn_ambient_temperature      4(2)
_exptl_crystal_density_diffrn    1.439
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100509
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
Zn1 Zn 0.7500 0.7500 0.2387(4) 0.0048(7) Uani 1 4 d S . .
S2 S 0.7500 1.2500 0.5000 0.0046(16) Uani 1 4 d S . .
O2 O 0.7500 0.7500 -0.0316(5) 0.0073(8) Uani 1 4 d S . .
N3 N 0.82022(8) 1.07431(7) 0.73328(13) 0.0093(3) Uani 1 1 d . A .
N2 N 0.77559(8) 1.03676(7) 0.48270(13) 0.0098(3) Uani 1 1 d . A .
C3 C 0.70962(11) 1.02100(11) 0.2295(2) 0.0102(3) Uani 1 1 d . A .
C9 C 0.86756(10) 1.13637(10) 1.15452(19) 0.0096(3) Uani 1 1 d . . .
C5 C 0.76190(10) 0.91217(10) 0.3545(2) 0.0085(3) Uani 1 1 d . A .
N1 N 0.73262(8) 0.86903(7) 0.23576(13) 0.0084(2) Uani 1 1 d . . .
C10 C 0.90959(10) 1.07788(10) 1.21733(19) 0.0093(3) Uani 1 1 d . . .
C1 C 0.69201(11) 0.89992(10) 0.1159(2) 0.0116(3) Uani 1 1 d . . .
C7 C 0.84813(10) 1.07083(10) 0.89626(18) 0.0088(3) Uani 1 1 d . . .
C8 C 0.83697(11) 1.13277(11) 0.99672(17) 0.0080(3) Uani 1 1 d . . .
C11 C 0.91859(11) 1.01490(11) 1.1183(2) 0.0128(4) Uani 1 1 d . . .
O1 O 0.7500 0.7500 0.5008(4) 0.0086(9) Uani 1 4 d S . .
C6 C 0.80311(12) 1.01606(10) 0.6338(2) 0.0154(4) Uani 1 1 d . . .
C2 C 0.68031(11) 0.97616(10) 0.1066(2) 0.0126(4) Uani 1 1 d . . .
C13 C 0.94699(11) 1.08289(11) 1.3843(2) 0.0136(4) Uani 1 1 d . . .
C4 C 0.74954(10) 0.98896(10) 0.3589(2) 0.0081(3) Uani 1 1 d . . .
O3B O 0.8277(11) 0.9508(3) 0.6608(11) 0.010(3) Uani 0.47(4) 1 d P A 2
C12 C 0.88856(11) 1.01063(11) 0.9593(2) 0.0128(4) Uani 1 1 d . . .
O4 O 0.72005(11) 1.18941(11) 0.3960(2) 0.0096(4) Uani 1 1 d . . .
O5 O 0.8440(3) 0.8065(3) 0.7303(5) 0.0102(8) Uani 0.50 1 d P . .
O3A O 0.7950(10) 0.9516(3) 0.6878(9) 0.011(2) Uani 0.53(4) 1 d P A 1
H3N H 0.8119(2) 1.1270(2) 0.6877(4) 0.0193(7) Uani 1 1 d . . .
H8 H 0.8056(2) 1.1800(2) 0.9474(5) 0.0241(8) Uani 1 1 d . . .
H5 H 0.7948(2) 0.8847(2) 0.4479(5) 0.0233(8) Uani 1 1 d . . .
H2N H 0.7658(2) 1.0916(2) 0.4610(5) 0.0210(8) Uani 1 1 d . . .
H3 H 0.7012(3) 1.0805(2) 0.2268(5) 0.0266(9) Uani 1 1 d . . .
H9 H 0.8576(3) 1.1855(2) 1.2296(5) 0.0252(9) Uani 1 1 d . . .
H12 H 0.8979(3) 0.9621(2) 0.8843(5) 0.0340(11) Uani 1 1 d . . .
H11 H 0.9501(3) 0.9684(3) 1.1649(5) 0.0317(10) Uani 1 1 d . . .
H13B H 0.9216(3) 1.1248(3) 1.4615(5) 0.0331(10) Uani 1 1 d . . .
H13C H 0.9434(3) 1.0307(3) 1.4501(6) 0.0374(11) Uani 1 1 d . . .
H2 H 0.6487(3) 1.0001(2) 0.0050(5) 0.0327(11) Uani 1 1 d . . .
H1 H 0.6681(3) 0.8621(2) 0.0252(5) 0.0302(10) Uani 1 1 d . . .
H13A H 1.0049(3) 1.0971(4) 1.3727(6) 0.0482(15) Uani 1 1 d . . .
H30 H 0.8502(5) 0.8600(5) 0.7103(10) 0.0244(17) Uani 0.50 1 d P . .
H40 H 0.8912(5) 0.7792(6) 0.7159(10) 0.0262(18) Uani 0.50 1 d P . .
H10 H 0.7872(4) 0.7716(6) 0.5746(9) 0.0233(15) Uani 0.50 1 d P . .
H20 H 0.7869(5) 0.7722(6) -0.1045(9) 0.0242(16) Uani 0.50 1 d P . .
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
Zn1 O1 2.120(5) . ?
Zn1 N1 2.1661(14) 4_565 ?
Zn1 N1 2.1661(13) 2_655 ?
Zn1 N1 2.1661(13) 3_665 ?
Zn1 N1 2.1661(13) . ?
Zn1 O2 2.186(5) . ?
S2 O4 1.4796(19) . ?
S2 O4 1.4796(19) 3_675 ?
S2 O4 1.4796(19) 8_766 ?
S2 O4 1.4796(19) 6_576 ?
O2 H20 0.974(8) . ?
N3 C6 1.357(2) . ?
N3 C7 1.4123(19) . ?
N3 H3N 1.029(4) . ?
N2 C6 1.371(2) . ?
N2 C4 1.401(2) . ?
N2 H2N 1.019(4) . ?
C3 C2 1.386(2) . ?
C3 C4 1.394(2) . ?
C3 H3 1.083(4) . ?
C9 C8 1.392(2) . ?
C9 C10 1.393(3) . ?
C9 H9 1.088(4) . ?
C5 N1 1.343(2) . ?
C5 C4 1.401(2) . ?
C5 H5 1.080(4) . ?
N1 C1 1.336(2) . ?
C10 C11 1.398(2) . ?
C10 C13 1.512(2) . ?
C1 C2 1.391(2) . ?
C1 H1 1.089(4) . ?
C7 C8 1.395(2) . ?
C7 C12 1.402(3) . ?
C8 H8 1.096(4) . ?
C11 C12 1.397(2) . ?
C11 H11 1.079(5) . ?
O1 H10 0.977(8) . ?
C6 O3A 1.249(6) . ?
C6 O3B 1.274(8) . ?
C2 H2 1.088(4) . ?
C13 H13B 1.081(5) . ?
C13 H13C 1.082(5) . ?
C13 H13A 1.078(6) . ?
C12 H12 1.076(5) . ?
O5 H30 0.982(10) . ?
O5 H40 0.989(11) . ?
