#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100511.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_4100511
_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         1140.00
_chemical_name_common            'ZnL4 D19'
_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                   18.1240(6)
_cell_length_b                   18.1240(6)
_cell_length_c                   8.1865(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2689.10(16)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.408
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4100511
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
H2N H 0.76444(14) 1.09047(11) 0.4658(3) 0.0556(5) Uani 1 1 d . . .
H8 H 0.80494(15) 1.17782(13) 0.9460(3) 0.0642(6) Uani 1 1 d . . .
H9 H 0.85922(18) 1.18310(16) 1.2225(3) 0.0750(7) Uani 1 1 d . . .
Zn1 Zn 0.7500 0.7500 0.2466(2) 0.0240(4) Uani 1 4 d S . .
S2 S 0.7500 1.2500 0.5000 0.0283(8) Uani 1 4 d S . .
O2 O 0.7500 0.7500 -0.0235(3) 0.0349(5) Uani 1 4 d S . .
N3 N 0.81799(4) 1.07361(4) 0.73398(9) 0.03816(17) Uani 1 1 d . B .
H3N H 0.80950(12) 1.12525(11) 0.6879(3) 0.0482(5) Uani 1 1 d . . .
N2 N 0.77374(4) 1.03597(4) 0.48709(9) 0.03905(17) Uani 1 1 d . B .
C3 C 0.70941(6) 1.02008(5) 0.23626(13) 0.0393(2) Uani 1 1 d . B .
H3 H 0.70129(17) 1.07918(12) 0.2329(3) 0.0704(7) Uani 1 1 d . . .
C9 C 0.86794(6) 1.13482(6) 1.14783(13) 0.0415(2) Uani 1 1 d . . .
C5 C 0.76037(5) 0.91236(5) 0.36139(11) 0.0312(2) Uani 1 1 d . B .
H5 H 0.79301(15) 0.88557(11) 0.4536(3) 0.0604(6) Uani 1 1 d . . .
N1 N 0.73248(3) 0.86903(3) 0.24319(8) 0.02985(14) Uani 1 1 d . . .
C10 C 0.90980(6) 1.07649(6) 1.20851(12) 0.0437(3) Uani 1 1 d . . .
C1 C 0.69300(6) 0.89970(5) 0.12362(13) 0.0390(2) Uani 1 1 d . . .
H1 H 0.66996(17) 0.86238(13) 0.0340(3) 0.0712(7) Uani 1 1 d . . .
C7 C 0.84651(5) 1.06993(5) 0.89409(12) 0.0340(2) Uani 1 1 d . . .
C8 C 0.83657(5) 1.13168(5) 0.99297(12) 0.0362(2) Uani 1 1 d . . .
C11 C 0.91705(8) 1.01448(7) 1.11072(14) 0.0533(3) Uani 1 1 d . . .
H11 H 0.9492(2) 0.96820(18) 1.1557(4) 0.0955(11) Uani 1 1 d . . .
O1 O 0.7500 0.7500 0.5063(3) 0.0344(5) Uani 1 4 d S . .
C6 C 0.79976(7) 1.01573(5) 0.63769(12) 0.0428(3) Uani 1 1 d . . .
C2 C 0.68155(7) 0.97526(6) 0.11461(13) 0.0457(3) Uani 1 1 d . . .
H2 H 0.65102(19) 0.99878(14) 0.0134(4) 0.0811(9) Uani 1 1 d . . .
C13 C 0.94798(14) 1.08101(13) 1.3711(2) 0.0658(4) Uani 1 1 d . . .
H13A H 1.0030(8) 1.098(2) 1.3615(16) 0.139(9) Uani 0.69(3) 1 d P A 1
H13B H 0.9448(13) 1.0301(5) 1.4349(14) 0.112(6) Uani 0.69(3) 1 d P A 1
H13C H 0.9210(9) 1.1186(7) 1.4530(10) 0.088(4) Uani 0.69(3) 1 d P A 1
H13D H 0.973(5) 1.1327(14) 1.384(8) 0.17(3) Uani 0.31(3) 1 d P A 2
H13E H 0.996(2) 1.049(3) 1.374(3) 0.117(12) Uani 0.31(3) 1 d P A 2
H13F H 0.922(3) 1.062(6) 1.460(4) 0.22(3) Uani 0.31(3) 1 d P A 2
C4 C 0.74847(5) 0.98855(5) 0.36524(11) 0.03065(19) Uani 1 1 d . . .
O3B O 0.8228(3) 0.9521(3) 0.6672(8) 0.0634(16) Uani 0.50 1 d P B 2
C12 C 0.88625(7) 1.01034(6) 0.95526(14) 0.0506(3) Uani 1 1 d . . .
H12 H 0.8941(2) 0.96198(16) 0.8809(4) 0.0939(11) Uani 1 1 d . . .
O4 O 0.71809(8) 1.19103(8) 0.4003(2) 0.0568(4) Uani 1 1 d . . .
O5 O 0.84165(14) 0.80810(15) 0.7373(3) 0.0378(5) Uani 0.50 1 d P . .
O3A O 0.7903(2) 0.9519(3) 0.6897(8) 0.0470(11) Uani 0.50 1 d P B 1
H2O H 0.7723(3) 0.7145(3) -0.0957(5) 0.0479(9) Uani 0.50 1 d P . .
H1O H 0.7731(3) 0.7143(2) 0.5796(5) 0.0449(9) Uani 0.50 1 d P . .
H5A H 0.8457(3) 0.8598(3) 0.7173(5) 0.0567(11) Uani 0.50 1 d P . .
H5B H 0.8885(3) 0.7828(3) 0.7226(5) 0.0529(10) 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 2.126(3) . ?
Zn1 N1 2.1806(6) 4_565 ?
Zn1 N1 2.1806(6) 3_665 ?
Zn1 N1 2.1806(6) . ?
Zn1 N1 2.1806(6) 2_655 ?
Zn1 O2 2.211(3) . ?
S2 O4 1.4637(13) . ?
S2 O4 1.4637(13) 6_576 ?
S2 O4 1.4637(13) 3_675 ?
S2 O4 1.4637(13) 8_766 ?
O2 H2O 0.963(5) . ?
N3 C6 1.3532(12) . ?
N3 C7 1.4105(12) . ?
N3 N2 2.2790(10) . ?
N3 H3N 1.021(2) . ?
N2 C6 1.3700(13) . ?
N2 C4 1.3942(12) . ?
N2 H2N 1.017(2) . ?
C3 C2 1.3807(15) . ?
C3 C4 1.3938(13) . ?
C3 H3 1.082(2) . ?
C9 C8 1.3906(15) . ?
C9 C10 1.3927(16) . ?
C9 H9 1.079(3) . ?
C5 N1 1.3448(11) . ?
C5 C4 1.3979(12) . ?
C5 H5 1.075(2) . ?
N1 C1 1.3338(12) . ?
C10 C11 1.3862(16) . ?
C10 C13 1.5020(18) . ?
C1 C2 1.3872(14) . ?
C1 H1 1.082(3) . ?
C7 C12 1.3914(15) . ?
C7 C8 1.3929(13) . ?
C8 H8 1.084(3) . ?
C11 C12 1.3918(16) . ?
C11 H11 1.086(3) . ?
O1 H1O 0.977(4) . ?
C6 O3A 1.244(6) . ?
C6 O3B 1.251(6) . ?
C2 H2 1.084(3) . ?
C13 H13A 1.045(11) . ?
C13 H13B 1.062(10) . ?
C13 H13C 1.074(8) . ?
C13 H13D 1.05(3) . ?
C13 H13E 1.04(4) . ?
C13 H13F 0.93(3) . ?
C12 H12 1.077(3) . ?
O5 H5A 0.955(6) . ?
O5 H5B 0.973(7) . ?
