#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100255.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_4100255
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C52 H28 N8 Cl17 Ru2, 0.5(H2O), C6 H14 '
_chemical_formula_sum            'C58 H43 Cl17 N8 O0.5 Ru2'
_chemical_formula_weight         1664.79
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5378(12)
_cell_length_b                   15.5378(12)
_cell_length_c                   27.043(4)
_cell_measurement_temperature    27(2)
_cell_volume                     6528.9(12)
_diffrn_ambient_temperature      27(2)
_exptl_crystal_density_diffrn    1.694
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C58 H43 Cl17 N8 O0.50 Ru2'
_cod_database_code               4100255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-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
Ru1 Ru 0.2500 0.2500 0.65745(4) 0.0225(3) Uani 1 4 d S . .
Ru2 Ru 0.2500 0.2500 0.74472(4) 0.0234(3) Uani 1 4 d S . .
Cl1 Cl 0.2500 0.2500 0.83269(11) 0.0269(6) Uani 1 4 d S . .
O1 O 0.2500 0.2500 0.5603(11) 0.057(6) Uani 0.50 4 d SPDU . .
H1 H 0.282(16) 0.285(15) 0.5389(13) 0.074 Uiso 0.25 1 d PD . .
Cl4 Cl 0.22648(15) -0.04529(14) 0.90102(7) 0.0534(6) Uani 1 1 d . . .
Cl5 Cl -0.08845(12) 0.04519(12) 0.83754(7) 0.0475(5) Uani 1 1 d . . .
N1 N 0.1898(3) 0.1322(3) 0.65688(18) 0.0266(11) Uani 1 1 d D . .
N2 N 0.1847(3) 0.1314(3) 0.74218(19) 0.0274(11) Uani 1 1 d . . .
C1 C 0.1681(4) 0.0957(4) 0.6994(2) 0.0267(13) Uani 1 1 d . A .
H1A H 0.1395 0.0417 0.6988 0.032 Uiso 1 1 calc R . .
C2 C 0.1826(10) 0.0798(6) 0.6139(2) 0.0277(14) Uani 0.681(9) 1 d PGD A 1
C3 C 0.1388(8) 0.1119(4) 0.5731(3) 0.036(4) Uani 0.681(9) 1 d PGD A 1
H3 H 0.1125 0.1670 0.5746 0.043 Uiso 0.681(9) 1 calc PR A 1
C4 C 0.1336(7) 0.0633(5) 0.5300(2) 0.043(4) Uani 0.681(9) 1 d PGD A 1
C5 C 0.1722(9) -0.0173(5) 0.5278(2) 0.046(3) Uani 0.681(9) 1 d PGD A 1
H5 H 0.1687 -0.0505 0.4984 0.055 Uiso 0.681(9) 1 calc PR A 1
C6 C 0.2160(8) -0.0494(5) 0.5687(3) 0.0341(16) Uani 0.681(9) 1 d PGD A 1
C7 C 0.2212(9) -0.0008(6) 0.6117(3) 0.027(3) Uani 0.681(9) 1 d PGD A 1
H7 H 0.2511 -0.0227 0.6396 0.032 Uiso 0.681(9) 1 calc PR A 1
Cl2 Cl 0.0832(5) 0.1040(4) 0.47939(15) 0.0785(19) Uani 0.681(9) 1 d PDU A 1
Cl3 Cl 0.2636(15) -0.1487(8) 0.5657(5) 0.0447(18) Uani 0.681(9) 1 d PD A 1
C2B C 0.181(3) 0.0851(12) 0.6119(4) 0.0277(14) Uani 0.319(9) 1 d PD A 2
C3B C 0.157(3) 0.1264(12) 0.5684(5) 0.036(4) Uani 0.319(9) 1 d PD A 2
H3B H 0.1370 0.1841 0.5694 0.043 Uiso 0.319(9) 1 calc PR A 2
C4B C 0.163(2) 0.0830(9) 0.5236(4) 0.043(4) Uani 0.319(9) 1 d PD A 2
C5B C 0.179(3) -0.0049(10) 0.5227(5) 0.046(3) Uani 0.319(9) 1 d PD A 2
H5B H 0.1709 -0.0373 0.4933 0.055 Uiso 0.319(9) 1 calc PR A 2
C6B C 0.208(2) -0.0445(11) 0.5657(6) 0.0341(16) Uani 0.319(9) 1 d PD A 2
C7B C 0.201(3) -0.0023(13) 0.6108(5) 0.027(3) Uani 0.319(9) 1 d PD A 2
H7B H 0.2103 -0.0329 0.6408 0.032 Uiso 0.319(9) 1 calc PR A 2
Cl2B Cl 0.1317(11) 0.1334(7) 0.4708(4) 0.0785(19) Uani 0.319(9) 1 d PD A 2
Cl3B Cl 0.252(3) -0.1454(17) 0.5630(10) 0.0447(18) Uani 0.319(9) 1 d PD A 2
C8 C 0.1477(4) 0.0882(4) 0.7843(2) 0.0293(13) Uani 1 1 d . A .
C9 C 0.1996(5) 0.0503(4) 0.8193(2) 0.0345(15) Uani 1 1 d . . .
H9A H 0.2605 0.0540 0.8170 0.041 Uiso 1 1 calc R A .
C10 C 0.1606(5) 0.0065(4) 0.8582(2) 0.0393(16) Uani 1 1 d . A .
C11 C 0.0730(5) 0.0024(5) 0.8642(3) 0.0418(17) Uani 1 1 d . . .
H11A H 0.0479 -0.0272 0.8914 0.050 Uiso 1 1 calc R A .
C12 C 0.0231(5) 0.0429(4) 0.8296(3) 0.0373(16) Uani 1 1 d . A .
C13 C 0.0587(5) 0.0839(4) 0.7885(2) 0.0345(15) Uani 1 1 d . . .
H13A H 0.0227 0.1085 0.7639 0.041 Uiso 1 1 calc R A .
C1S C 0.1484(16) 0.805(3) 0.7712(15) 0.066(4) Uiso 0.25 1 d PD B -1
H1SA H 0.1057 0.8438 0.7563 0.100 Uiso 0.25 1 calc PR B -1
H1SB H 0.1531 0.8176 0.8067 0.100 Uiso 0.25 1 calc PR B -1
H1SC H 0.1304 0.7454 0.7665 0.100 Uiso 0.25 1 calc PR B -1
C2S C 0.2352(17) 0.8194(16) 0.7466(9) 0.066(4) Uiso 0.25 1 d PD B -1
H2S H 0.2275 0.8748 0.7284 0.080 Uiso 0.25 1 calc PR B -1
C3S C 0.256(3) 0.755(2) 0.7060(8) 0.066(4) Uiso 0.25 1 d PD B -1
H3S1 H 0.2990 0.7828 0.6838 0.080 Uiso 0.25 1 calc PR B -1
H3S2 H 0.2034 0.7462 0.6864 0.080 Uiso 0.25 1 calc PR B -1
C4S C 0.291(3) 0.667(3) 0.7196(15) 0.066(4) Uiso 0.25 1 d PD B -1
H4S1 H 0.2407 0.6316 0.7288 0.080 Uiso 0.25 1 calc PR B -1
H4S2 H 0.3141 0.6419 0.6885 0.080 Uiso 0.25 1 calc PR B -1
C5S C 0.359(3) 0.649(2) 0.7588(14) 0.066(4) Uiso 0.25 1 d PD B -1
H5S1 H 0.4060 0.6154 0.7443 0.100 Uiso 0.25 1 calc PR B -1
H5S2 H 0.3331 0.6168 0.7861 0.100 Uiso 0.25 1 calc PR B -1
H5S3 H 0.3818 0.7038 0.7712 0.100 Uiso 0.25 1 calc PR B -1
C6S C 0.3083(17) 0.839(2) 0.7823(12) 0.066(4) Uiso 0.25 1 d PD B -1
H6S1 H 0.2950 0.8908 0.8011 0.100 Uiso 0.25 1 calc PR B -1
H6S2 H 0.3617 0.8471 0.7637 0.100 Uiso 0.25 1 calc PR B -1
H6S3 H 0.3154 0.7901 0.8051 0.100 Uiso 0.25 1 calc PR B -1
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
Ru1 N1 2.056(5) 2 ?
Ru1 N1 2.056(5) 4 ?
Ru1 N1 2.056(5) . y
Ru1 N1 2.056(5) 3 ?
Ru1 Ru2 2.3600(14) . y
Ru1 O1 2.63(3) . y
Ru2 N2 2.104(5) 2 ?
Ru2 N2 2.104(5) . y
Ru2 N2 2.104(5) 4 ?
Ru2 N2 2.104(5) 3 ?
Ru2 Cl1 2.379(3) . y
Cl4 C10 1.743(7) . ?
Cl5 C12 1.747(7) . ?
N1 C1 1.326(8) . ?
N1 C2 1.422(7) . ?
N1 C2B 1.427(9) . ?
N2 C1 1.309(8) . ?
N2 C8 1.442(8) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 Cl2 1.699(5) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 Cl3 1.713(4) . ?
C2B C3B 1.391(5) . ?
C2B C7B 1.392(5) . ?
C3B C4B 1.388(5) . ?
C4B C5B 1.391(5) . ?
C4B Cl2B 1.699(6) . ?
C5B C6B 1.390(5) . ?
C6B C7B 1.389(5) . ?
C6B Cl3B 1.713(5) . ?
C8 C9 1.376(9) . ?
C8 C13 1.390(10) . ?
C9 C10 1.391(10) . ?
C10 C11 1.373(11) . ?
C11 C12 1.369(11) . ?
C12 C13 1.394(10) . ?
C1S C2S 1.520(5) . ?
C2S C6S 1.519(5) . ?
C2S C3S 1.520(5) . ?
C3S C4S 1.521(5) . ?
C4S C5S 1.518(5) . ?
