#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100510.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_4100510
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C52 H60 N12 O12 S Zn'
_chemical_formula_weight         1136.00
_chemical_name_common            Zn_120K_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                   18.0760(5)
_cell_length_b                   18.0760(5)
_cell_length_c                   8.1208(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2653.41(14)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.422
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100510
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 0.2401(5) 0.0105(10) Uani 1 4 d S . .
S2 S 0.7500 1.2500 0.5000 0.010(2) Uani 1 4 d S . .
O2 O 0.7500 0.7500 -0.0290(7) 0.0154(12) Uani 1 4 d S . .
N3 N 0.81931(11) 1.07414(10) 0.73328(18) 0.0184(4) Uani 1 1 d . A .
N2 N 0.77479(11) 1.03664(10) 0.48368(19) 0.0190(4) Uani 1 1 d . A .
C3 C 0.70959(16) 1.02083(14) 0.2308(3) 0.0199(5) Uani 1 1 d . A .
C9 C 0.86737(14) 1.13577(14) 1.1528(3) 0.0198(5) Uani 1 1 d . . .
C5 C 0.76115(14) 0.91217(13) 0.3559(3) 0.0160(5) Uani 1 1 d . A .
N1 N 0.73233(10) 0.86878(9) 0.23747(18) 0.0149(4) Uani 1 1 d . . .
C10 C 0.90962(14) 1.07745(14) 1.2151(3) 0.0202(5) Uani 1 1 d . . .
C1 C 0.69211(15) 0.89989(13) 0.1168(3) 0.0207(5) Uani 1 1 d . . .
C7 C 0.84753(13) 1.07046(13) 0.8954(3) 0.0173(5) Uani 1 1 d . . .
C8 C 0.83661(15) 1.13250(15) 0.9956(2) 0.0171(5) Uani 1 1 d . . .
C11 C 0.91824(17) 1.01466(15) 1.1157(3) 0.0256(6) Uani 1 1 d . . .
O1 O 0.7500 0.7500 0.5012(6) 0.0159(13) Uani 1 4 d S . .
C6 C 0.80197(17) 1.01589(14) 0.6349(3) 0.0241(6) Uani 1 1 d . . .
C2 C 0.68060(16) 0.97573(14) 0.1086(3) 0.0237(6) Uani 1 1 d . . .
C13 C 0.94704(17) 1.08210(18) 1.3807(3) 0.0291(6) Uani 1 1 d . . .
C4 C 0.74912(13) 0.98889(13) 0.3607(3) 0.0157(5) Uani 1 1 d . . .
O3B O 0.824(3) 0.9510(6) 0.664(3) 0.032(8) Uani 0.54(9) 1 d P A 2
C12 C 0.88795(16) 1.01054(15) 0.9577(3) 0.0244(6) Uani 1 1 d . . .
O4 O 0.71953(16) 1.18975(16) 0.3972(3) 0.0224(6) Uani 1 1 d . . .
O5 O 0.8439(4) 0.8065(3) 0.7319(6) 0.0169(11) Uani 0.50 1 d P . .
O3A O 0.791(2) 0.9522(8) 0.6899(18) 0.020(4) Uani 0.46(9) 1 d P A 1
H3N H 0.8112(3) 1.1265(3) 0.6863(6) 0.0279(11) Uani 1 1 d . . .
H5 H 0.7945(3) 0.8852(3) 0.4489(7) 0.0349(12) Uani 1 1 d . . .
H2N H 0.7653(3) 1.0913(3) 0.4617(6) 0.0307(11) Uani 1 1 d . . .
H8 H 0.8056(3) 1.1790(3) 0.9467(6) 0.0368(12) Uani 1 1 d . . .
H12 H 0.8970(4) 0.9624(3) 0.8835(7) 0.0481(17) Uani 1 1 d . . .
H9 H 0.8580(4) 1.1851(3) 1.2272(7) 0.0393(14) Uani 1 1 d . . .
H3 H 0.7013(4) 1.0800(3) 0.2276(7) 0.0389(14) Uani 1 1 d . . .
H11 H 0.9497(4) 0.9688(4) 1.1609(8) 0.0512(17) Uani 1 1 d . . .
H2 H 0.6483(4) 0.9991(3) 0.0072(7) 0.0458(16) Uani 1 1 d . . .
H1 H 0.6689(4) 0.8618(3) 0.0274(8) 0.0442(16) Uani 1 1 d . . .
H13C H 0.9211(5) 1.1226(5) 1.4597(8) 0.061(2) Uani 1 1 d . . .
H13B H 0.9432(5) 1.0308(5) 1.4472(9) 0.068(2) Uani 1 1 d . . .
H13A H 1.0038(5) 1.0966(7) 1.3701(8) 0.086(3) Uani 1 1 d . . .
H3O H 0.8907(6) 0.7801(7) 0.7164(14) 0.033(2) Uani 0.50 1 d P . .
H1O H 0.7864(6) 0.7728(7) 0.5757(11) 0.028(2) Uani 0.50 1 d P . .
H4O H 0.8488(7) 0.8600(6) 0.7128(13) 0.033(2) Uani 0.50 1 d P . .
H2O H 0.7869(6) 0.7718(9) -0.1016(11) 0.031(2) 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(6) . ?
Zn1 N1 2.1708(17) 2_655 ?
Zn1 N1 2.1708(17) 3_665 ?
Zn1 N1 2.1708(17) . ?
Zn1 N1 2.1708(17) 4_565 ?
Zn1 O2 2.186(7) . ?
S2 O4 1.478(3) . ?
S2 O4 1.478(3) 8_766 ?
S2 O4 1.478(3) 3_675 ?
S2 O4 1.478(3) 6_576 ?
O2 H2O 0.973(11) . ?
N3 C6 1.358(3) . ?
N3 C7 1.413(3) . ?
N3 H3N 1.030(5) . ?
N2 C6 1.375(3) . ?
N2 C4 1.399(3) . ?
N2 H2N 1.018(6) . ?
C3 C2 1.387(3) . ?
C3 C4 1.399(3) . ?
C3 H3 1.080(6) . ?
C9 C8 1.394(3) . ?
C9 C10 1.396(4) . ?
C9 H9 1.090(6) . ?
C5 N1 1.346(3) . ?
C5 C4 1.404(3) . ?
C5 H5 1.083(5) . ?
N1 C1 1.344(3) . ?
C10 C11 1.401(4) . ?
C10 C13 1.508(3) . ?
C1 C2 1.388(3) . ?
C1 H1 1.085(6) . ?
C7 C8 1.400(3) . ?
C7 C12 1.401(4) . ?
C8 H8 1.085(7) . ?
C11 C12 1.396(3) . ?
C11 H11 1.070(7) . ?
O1 H1O 0.984(11) . ?
C6 O3A 1.253(12) . ?
C6 O3B 1.260(15) . ?
C2 H2 1.093(6) . ?
C13 H13C 1.080(8) . ?
C13 H13B 1.075(9) . ?
C13 H13A 1.063(10) . ?
C12 H12 1.071(6) . ?
O5 H3O 0.979(15) . ?
O5 H4O 0.983(13) . ?
