#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101116.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_4101116
loop_
_publ_author_name
'Moon, Dohyun'
'Kang, Sangmi'
'Park, Jaejoon'
'Lee, Kyungjai '
'John, Rohith P. '
'Won, Hosik'
'Seong, Ki Hoon'
'Kim, Yang Sun'
'Kim, Ghyung Hwa'
'Rhee, Hakjune'
'Lah, Myoung Soo'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja060051h
_journal_year                    2006
_chemical_formula_sum            'C96 H72 Cl1.5 N27 O33 Pd3'
_chemical_formula_weight         2504.18
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2132(16)
_cell_length_b                   28.2132(16)
_cell_length_c                   28.2132(16)
_cell_measurement_temperature    293(2)
_cell_volume                     22457(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.741
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum        'C96 H72 Cl1.50 N27 O33 Pd3'
_cod_database_code               4101116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'
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
Pd1 Pd 0.7500 0.7500 0.39702(3) 0.0970(5) Uani 1 4 d S . .
N1 N 0.72303(17) 0.81683(16) 0.39785(15) 0.0969(13) Uani 1 1 d . . .
N21 N 0.6529(2) 0.8909(2) 0.47661(19) 0.137(2) Uani 0.568(7) 1 d PD A 1
H21 H 0.6515 0.9210 0.4813 0.165 Uiso 0.568(7) 1 calc PR A 1
N22 N 0.6529(2) 0.8909(2) 0.47661(19) 0.137(2) Uani 0.43 1 d PD A 2
H22 H 0.6458 0.8695 0.4971 0.165 Uiso 0.432(7) 1 calc PR A 2
C1 C 0.69812(19) 0.8310(2) 0.43405(19) 0.0969(15) Uani 1 1 d . A .
H1 H 0.6933 0.8101 0.4591 0.116 Uiso 1 1 calc R . .
C2 C 0.6787(2) 0.8758(2) 0.4366(2) 0.1101(17) Uani 1 1 d . . .
C3 C 0.6863(3) 0.9064(2) 0.3991(3) 0.142(3) Uani 1 1 d . A .
H3 H 0.6733 0.9368 0.3993 0.170 Uiso 1 1 calc R . .
C4 C 0.7129(4) 0.8915(3) 0.3622(3) 0.166(4) Uani 1 1 d . . .
H4 H 0.7194 0.9121 0.3373 0.199 Uiso 1 1 calc R A .
C5 C 0.7306(3) 0.8462(3) 0.3612(2) 0.135(2) Uani 1 1 d . A .
H5 H 0.7478 0.8358 0.3351 0.162 Uiso 1 1 calc R . .
O11 O 0.6250(3) 0.8194(3) 0.5030(4) 0.157(4) Uani 0.568(7) 1 d PD A 1
C61 C 0.6294(3) 0.8624(4) 0.5093(3) 0.108(4) Uani 0.568(7) 1 d PD A 1
C71 C 0.6117(3) 0.8917(4) 0.5508(4) 0.107(4) Uani 0.568(7) 1 d PD A 1
C81 C 0.6293(4) 0.9316(4) 0.5731(3) 0.103(3) Uani 0.568(7) 1 d PD A 1
H81 H 0.6563 0.9464 0.5611 0.124 Uiso 0.568(7) 1 calc PR A 1
O12 O 0.6519(7) 0.9787(5) 0.4710(4) 0.222(9) Uani 0.432(7) 1 d PD A 2
C62 C 0.6371(5) 0.9386(6) 0.4870(4) 0.189(12) Uani 0.432(7) 1 d PD A 2
C72 C 0.5995(6) 0.9338(7) 0.5263(6) 0.134(7) Uani 0.432(7) 1 d PD A 2
C82 C 0.5629(8) 0.9006(7) 0.5328(7) 0.157(8) Uani 0.432(7) 1 d PD A 2
H82 H 0.5630 0.8752 0.5118 0.188 Uiso 0.432(7) 1 calc PR A 2
Cl1 Cl 0.7500 0.7500 0.2500 0.238(5) Uani 1 8 d SD . .
O2 O 0.7500 0.7500 0.2968(4) 0.247(8) Uani 1 4 d SD . .
O3 O 0.7127(4) 0.7873(4) 0.2500 0.39(2) Uani 0.50 2 d SPD . .
N3 N 0.7500 0.7500 0.5528(5) 0.241(10) Uani 1 4 d S . .
O4 O 0.7500 0.7500 0.5070(6) 0.215(6) Uani 1 4 d S . .
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
Pd1 N1 2.033(4) 16_655 ?
Pd1 N1 2.033(4) . ?
Pd1 N1 2.033(4) 15_565 ?
Pd1 N1 2.033(4) 2_665 ?
N1 C1 1.303(6) . ?
N1 C5 1.341(7) . ?
N21 C61 1.391(9) . ?
N21 C2 1.409(7) . ?
C1 C2 1.381(8) . ?
C2 C3 1.382(8) . ?
C3 C4 1.351(9) . ?
C4 C5 1.372(10) . ?
O11 C61 1.233(10) . ?
C61 C71 1.518(12) . ?
C71 C81 1.334(10) 6_566 ?
C71 C81 1.385(11) . ?
C81 C71 1.334(10) 12_665 ?
O12 C62 1.287(15) . ?
C62 C72 1.542(15) . ?
C72 C82 1.398(16) 12_665 ?
C72 C82 1.405(16) . ?
C82 C72 1.398(16) 6_566 ?
Cl1 O2 1.320(12) 3_655 ?
Cl1 O2 1.320(12) . ?
Cl1 O3 1.490(16) 4_565 ?
Cl1 O3 1.490(16) . ?
Cl1 O3 1.490(16) 3_655 ?
Cl1 O3 1.490(16) 2_665 ?
N3 O4 1.292(18) . ?
