#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300487.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_4300487
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0514288
_journal_year                    2006
_chemical_formula_sum            'C30 H28 Cl N7 O8 Ru'
_chemical_formula_weight         751.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.831(6)
_cell_angle_beta                 106.312(5)
_cell_angle_gamma                104.764(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0010(7)
_cell_length_b                   13.1560(11)
_cell_length_c                   14.0430(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1615.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.544
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4300487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.58619(8) 0.90367(6) 0.74508(5) 0.0466(2) Uani 1 d . . .
N1 N 0.4068(7) 0.8549(5) 0.7897(4) 0.0433(15) Uani 1 d . . .
N2 N 0.5856(7) 1.0433(5) 0.8193(4) 0.0443(16) Uani 1 d . . .
N3 N 0.7645(7) 1.0099(5) 0.7309(5) 0.0538(17) Uani 1 d . . .
N4 N 0.4959(7) 1.1461(5) 0.9321(5) 0.0496(16) Uani 1 d . . .
N5 N 0.7036(7) 1.2366(5) 0.8950(5) 0.0517(17) Uani 1 d . . .
N6 N 0.7215(8) 1.4348(6) 1.0154(5) 0.065(2) Uani 1 d . . .
N7 N 0.4489(7) 0.8967(5) 0.5940(5) 0.0585(18) Uani 1 d . . .
H7A H 0.4417 0.9647 0.6003 0.070 Uiso 1 calc R . .
H7B H 0.4968 0.8841 0.5493 0.070 Uiso 1 calc R . .
O1 O 0.5907(6) 0.7521(4) 0.6665(4) 0.0586(15) Uani 1 d . . .
O2 O 0.7251(5) 0.9065(4) 0.8844(4) 0.0526(14) Uani 1 d . . .
O3 O 0.4599(13) 0.3028(8) 0.6635(13) 0.231(7) Uani 1 d . . .
O4 O 0.4653(10) 0.1307(6) 0.6045(7) 0.135(3) Uani 1 d . . .
O5 O 0.3521(12) 0.1766(10) 0.7172(8) 0.183(5) Uani 1 d . . .
O6 O 0.2589(16) 0.1706(13) 0.5596(9) 0.280(9) Uani 1 d . . .
Cl1 Cl 0.3837(3) 0.1952(2) 0.63258(18) 0.0675(7) Uani 1 d . . .
C1 C 0.3103(9) 0.7532(7) 0.7631(6) 0.054(2) Uani 1 d . . .
H1 H 0.3233 0.6931 0.7210 0.065 Uiso 1 calc R . .
C2 C 0.1911(9) 0.7336(8) 0.7961(7) 0.065(2) Uani 1 d . . .
H2 H 0.1241 0.6615 0.7746 0.078 Uiso 1 calc R . .
C3 C 0.1715(10) 0.8208(8) 0.8608(7) 0.069(3) Uani 1 d . . .
H3 H 0.0936 0.8083 0.8853 0.083 Uiso 1 calc R . .
C4 C 0.2691(10) 0.9258(8) 0.8880(6) 0.061(2) Uani 1 d . . .
H4 H 0.2570 0.9860 0.9308 0.074 Uiso 1 calc R . .
C5 C 0.3868(9) 0.9437(7) 0.8522(5) 0.047(2) Uani 1 d . . .
C6 C 0.4913(8) 1.0521(6) 0.8705(5) 0.0439(19) Uani 1 d . . .
C7 C 0.6035(9) 1.2378(7) 0.9411(5) 0.047(2) Uani 1 d . . .
C8 C 0.6153(9) 1.3455(7) 1.0089(6) 0.051(2) Uani 1 d . . .
C9 C 0.5213(9) 1.3535(7) 1.0630(6) 0.065(2) Uani 1 d . . .
H9 H 0.4472 1.2901 1.0566 0.078 Uiso 1 calc R . .
C10 C 0.5385(11) 1.4577(9) 1.1275(7) 0.073(3) Uani 1 d . . .
H10 H 0.4771 1.4648 1.1657 0.088 Uiso 1 calc R . .
C11 C 0.6443(12) 1.5473(8) 1.1340(7) 0.074(3) Uani 1 d . . .
H11 H 0.6577 1.6180 1.1765 0.088 Uiso 1 calc R . .
C12 C 0.7342(11) 1.5332(8) 1.0760(8) 0.082(3) Uani 1 d . . .
H12 H 0.8069 1.5962 1.0800 0.099 Uiso 1 calc R . .
C13 C 0.6909(9) 1.1384(7) 0.8342(6) 0.047(2) Uani 1 d . . .
C14 C 0.7922(9) 1.1199(7) 0.7789(6) 0.054(2) Uani 1 d . . .
C15 C 0.9010(9) 1.2041(7) 0.7738(7) 0.065(2) Uani 1 d . . .
H15 H 0.9158 1.2786 0.8064 0.078 Uiso 1 calc R . .
C16 C 0.9884(10) 1.1747(8) 0.7184(7) 0.078(3) Uani 1 d . . .
H16 H 1.0630 1.2296 0.7131 0.093 Uiso 1 calc R . .
C17 C 0.9645(10) 1.0659(9) 0.6722(7) 0.079(3) Uani 1 d . . .
H17 H 1.0239 1.0457 0.6362 0.095 Uiso 1 calc R . .
C18 C 0.8537(10) 0.9860(8) 0.6784(7) 0.069(3) Uani 1 d . . .
H18 H 0.8382 0.9116 0.6450 0.083 Uiso 1 calc R . .
C19 C 0.6539(12) 0.5903(8) 0.6355(8) 0.104(4) Uani 1 d . . .
H19A H 0.5599 0.5347 0.6196 0.125 Uiso 1 calc R . .
H19B H 0.7326 0.5668 0.6691 0.125 Uiso 1 calc R . .
H19C H 0.6623 0.5998 0.5715 0.125 Uiso 1 calc R . .
C20 C 0.6646(9) 0.6991(7) 0.7080(7) 0.055(2) Uani 1 d . . .
C21 C 0.7559(9) 0.7344(7) 0.8133(6) 0.059(2) Uani 1 d . . .
H21 H 0.8069 0.6880 0.8324 0.071 Uiso 1 calc R . .
C22 C 0.7804(9) 0.8299(7) 0.8934(6) 0.055(2) Uani 1 d . . .
C23 C 0.8824(10) 0.8507(8) 1.0035(7) 0.074(3) Uani 1 d . . .
H23A H 0.9626 0.9202 1.0270 0.089 Uiso 1 calc R . .
H23B H 0.9215 0.7913 1.0037 0.089 Uiso 1 calc R . .
H23C H 0.8279 0.8540 1.0499 0.089 Uiso 1 calc R . .
C24 C 0.2741(11) 0.7104(8) 0.4824(6) 0.069(3) Uani 1 d . . .
H24 H 0.3501 0.6898 0.4671 0.083 Uiso 1 calc R . .
C25 C 0.3036(10) 0.8176(7) 0.5464(6) 0.055(2) Uani 1 d . . .
C26 C 0.1859(11) 0.8461(8) 0.5662(7) 0.069(3) Uani 1 d . . .
H26 H 0.2027 0.9181 0.6075 0.083 Uiso 1 calc R . .
C27 C 0.0468(11) 0.7682(9) 0.5251(7) 0.074(3) Uani 1 d . . .
H27 H -0.0291 0.7884 0.5408 0.089 Uiso 1 calc R . .
C28 C 0.0138(11) 0.6608(9) 0.4610(8) 0.075(3) Uani 1 d . . .
C29 C -0.1410(11) 0.5755(9) 0.4133(9) 0.105(4) Uani 1 d . . .
H29A H -0.1585 0.5317 0.3428 0.127 Uiso 1 calc R . .
H29B H -0.2120 0.6129 0.4119 0.127 Uiso 1 calc R . .
H29C H -0.1510 0.5277 0.4548 0.127 Uiso 1 calc R . .
C30 C 0.1312(12) 0.6341(8) 0.4414(7) 0.078(3) Uani 1 d . . .
H30 H 0.1131 0.5622 0.3990 0.094 Uiso 1 calc R . .
O111 O -0.0179(11) 0.6097(9) 0.9425(10) 0.191(5) Uani 1 d . . .
O222 O 0.2295(14) 0.5693(9) 0.1899(8) 0.184(4) Uani 1 d . . .
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
Ru N2 1.885(6) . ?
Ru O2 2.043(5) . ?
Ru O1 2.054(5) . ?
Ru N3 2.058(6) . ?
Ru N1 2.064(6) . ?
Ru N7 2.145(6) . ?
N1 C1 1.327(9) . ?
N1 C5 1.380(8) . ?
N2 C13 1.341(9) . ?
N2 C6 1.348(8) . ?
N3 C18 1.356(9) . ?
N3 C14 1.361(9) . ?
N4 C6 1.310(8) . ?
N4 C7 1.348(9) . ?
N5 C13 1.320(8) . ?
N5 C7 1.337(9) . ?
N6 C12 1.322(10) . ?
N6 C8 1.332(9) . ?
N7 C25 1.412(10) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
O1 C20 1.260(9) . ?
O2 C22 1.281(9) . ?
O3 Cl1 1.320(10) . ?
O4 Cl1 1.385(7) . ?
O5 Cl1 1.373(9) . ?
O6 Cl1 1.276(10) . ?
C1 C2 1.383(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.452(10) . ?
C7 C8 1.461(10) . ?
C8 C9 1.373(10) . ?
C9 C10 1.388(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.333(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.471(10) . ?
C14 C15 1.373(11) . ?
C15 C16 1.389(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.503(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.391(11) . ?
C21 C22 1.384(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.508(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C30 1.383(12) . ?
C24 C25 1.384(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(11) . ?
C26 C27 1.363(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(12) . ?
C27 H27 0.9300 . ?
C28 C30 1.386(13) . ?
C28 C29 1.509(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
