#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062635.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_4062635
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034379k
_journal_year                    2004
_chemical_formula_moiety         'C37 H35 Cl6 N5 O10 Ru'
_chemical_formula_sum            'C37 H35 Cl6 N5 O10 Ru'
_chemical_formula_weight         1023.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.453(2)
_cell_length_b                   11.733(2)
_cell_length_c                   35.257(7)
_cell_measurement_temperature    253(2)
_cell_volume                     4287.7(15)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.585
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 -0.03185(3) 0.15181(4) 0.624307(14) 0.03697(17) Uani 1 1 d . . .
O1 O 0.1237(3) -0.0360(3) 0.64328(13) 0.0504(12) Uani 1 1 d . . .
O2 O 0.5671(4) 0.3100(4) 0.57124(17) 0.0943(18) Uani 1 1 d . . .
N1 N -0.1452(4) 0.1341(4) 0.57255(13) 0.0384(13) Uani 1 1 d . . .
N2 N 0.0477(4) 0.2654(4) 0.59377(15) 0.0381(13) Uani 1 1 d . . .
N3 N 0.1136(3) 0.2121(4) 0.66493(15) 0.0395(13) Uani 1 1 d . . .
N4 N -0.1458(3) 0.0542(5) 0.65713(14) 0.0383(14) Uani 1 1 d . . .
N5 N -0.1625(3) 0.2776(5) 0.64340(14) 0.0367(14) Uani 1 1 d . . .
C1 C 0.0838(4) 0.0300(5) 0.61434(19) 0.0423(18) Uani 1 1 d . . .
C2 C 0.1398(4) 0.0093(5) 0.57699(17) 0.0476(17) Uani 1 1 d . . .
H2A H 0.0743 0.0231 0.5554 0.057 Uiso 1 1 calc R . .
H2B H 0.1678 -0.0694 0.5758 0.057 Uiso 1 1 calc R . .
C3 C 0.2545(5) 0.0892(5) 0.57499(19) 0.0423(17) Uani 1 1 d . . .
C4 C 0.3476(5) 0.1062(5) 0.6055(2) 0.055(2) Uani 1 1 d . . .
H4 H 0.3412 0.0684 0.6283 0.066 Uiso 1 1 calc R . .
C5 C 0.4509(5) 0.1781(6) 0.6030(2) 0.070(2) Uani 1 1 d . . .
H5 H 0.5141 0.1872 0.6239 0.084 Uiso 1 1 calc R . .
C6 C 0.4598(6) 0.2357(6) 0.5699(3) 0.069(2) Uani 1 1 d . . .
C7 C 0.3704(6) 0.2213(5) 0.5385(2) 0.066(2) Uani 1 1 d . . .
H7 H 0.3781 0.2593 0.5157 0.080 Uiso 1 1 calc R . .
C8 C 0.2663(5) 0.1472(5) 0.5414(2) 0.0572(18) Uani 1 1 d . . .
H8 H 0.2041 0.1370 0.5203 0.069 Uiso 1 1 calc R . .
C9 C 0.5706(6) 0.3823(6) 0.5401(3) 0.117(4) Uani 1 1 d . . .
H9A H 0.5687 0.3378 0.5172 0.175 Uiso 1 1 calc R . .
H9B H 0.6484 0.4267 0.5437 0.175 Uiso 1 1 calc R . .
H9C H 0.4972 0.4322 0.5379 0.175 Uiso 1 1 calc R . .
C10 C 0.2041(5) -0.1372(5) 0.64187(19) 0.065(2) Uani 1 1 d . . .
H10A H 0.1585 -0.1931 0.6254 0.097 Uiso 1 1 calc R . .
H10B H 0.2240 -0.1681 0.6672 0.097 Uiso 1 1 calc R . .
H10C H 0.2826 -0.1169 0.6321 0.097 Uiso 1 1 calc R . .
C11 C -0.2440(5) 0.0616(5) 0.56346(19) 0.0526(19) Uani 1 1 d . . .
H11 H -0.2680 0.0134 0.5823 0.063 Uiso 1 1 calc R . .
C12 C -0.3108(5) 0.0565(6) 0.5273(2) 0.056(2) Uani 1 1 d . . .
H12 H -0.3780 0.0047 0.5217 0.067 Uiso 1 1 calc R . .
C13 C -0.2776(5) 0.1287(6) 0.49922(19) 0.061(2) Uani 1 1 d . . .
H13 H -0.3229 0.1266 0.4747 0.073 Uiso 1 1 calc R . .
C14 C -0.1761(5) 0.2043(5) 0.50783(19) 0.0555(19) Uani 1 1 d . . .
H14 H -0.1510 0.2523 0.4892 0.067 Uiso 1 1 calc R . .
C15 C -0.1135(5) 0.2067(5) 0.54461(19) 0.0426(18) Uani 1 1 d . . .
C16 C -0.0038(5) 0.2828(6) 0.55672(17) 0.0422(17) Uani 1 1 d . . .
C17 C 0.0443(5) 0.3696(5) 0.53635(18) 0.0520(18) Uani 1 1 d . . .
H17 H 0.0102 0.3831 0.5111 0.062 Uiso 1 1 calc R . .
C18 C 0.1436(6) 0.4362(6) 0.5539(2) 0.063(2) Uani 1 1 d . . .
H18 H 0.1778 0.4938 0.5401 0.075 Uiso 1 1 calc R . .
C19 C 0.1926(5) 0.4183(6) 0.5916(2) 0.0520(19) Uani 1 1 d . . .
H19 H 0.2577 0.4651 0.6034 0.062 Uiso 1 1 calc R . .
C20 C 0.1452(5) 0.3313(5) 0.61162(19) 0.0414(17) Uani 1 1 d . . .
C21 C 0.1861(5) 0.2977(5) 0.65128(18) 0.0416(18) Uani 1 1 d . . .
C22 C 0.2922(5) 0.3421(6) 0.67374(19) 0.0531(18) Uani 1 1 d . . .
H22 H 0.3394 0.4009 0.6646 0.064 Uiso 1 1 calc R . .
C23 C 0.3276(5) 0.2988(6) 0.7098(2) 0.060(2) Uani 1 1 d . . .
H23 H 0.3995 0.3277 0.7250 0.072 Uiso 1 1 calc R . .
C24 C 0.2562(5) 0.2126(5) 0.72324(18) 0.059(2) Uani 1 1 d . . .
H24 H 0.2794 0.1819 0.7475 0.070 Uiso 1 1 calc R . .
C25 C 0.1501(5) 0.1731(5) 0.70007(18) 0.0482(18) Uani 1 1 d . . .
H25 H 0.1010 0.1160 0.7094 0.058 Uiso 1 1 calc R . .
C26 C -0.1504(5) -0.0591(6) 0.65905(18) 0.0479(19) Uani 1 1 d . . .
H26 H -0.0915 -0.1007 0.6470 0.057 Uiso 1 1 calc R . .
C27 C -0.2370(5) -0.1182(5) 0.67779(18) 0.058(2) Uani 1 1 d . . .
H27 H -0.2381 -0.1974 0.6778 0.070 Uiso 1 1 calc R . .
C28 C -0.3222(5) -0.0568(6) 0.69650(19) 0.055(2) Uani 1 1 d . . .
H28 H -0.3815 -0.0942 0.7096 0.066 Uiso 1 1 calc R . .
C29 C -0.3188(5) 0.0594(6) 0.69554(18) 0.054(2) Uani 1 1 d . . .
H29 H -0.3756 0.1014 0.7082 0.065 Uiso 1 1 calc R . .
C30 C -0.2308(4) 0.1151(6) 0.67571(16) 0.0396(17) Uani 1 1 d . . .
C31 C -0.2301(5) 0.2383(6) 0.67065(18) 0.0402(18) Uani 1 1 d . . .
C32 C -0.3008(5) 0.3132(6) 0.69092(19) 0.053(2) Uani 1 1 d . . .
H32 H -0.3453 0.2855 0.7102 0.064 Uiso 1 1 calc R . .
C33 C -0.3045(5) 0.4265(7) 0.6824(2) 0.064(2) Uani 1 1 d . . .
H33 H -0.3506 0.4767 0.6959 0.077 Uiso 1 1 calc R . .
C34 C -0.2385(5) 0.4660(6) 0.6534(2) 0.064(2) Uani 1 1 d . . .
H34 H -0.2418 0.5423 0.6463 0.077 Uiso 1 1 calc R . .
C35 C -0.1676(5) 0.3879(6) 0.63556(19) 0.0473(19) Uani 1 1 d . . .
H35 H -0.1204 0.4146 0.6168 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.44535(11) 0.65576(18) 0.70102(5) 0.0504(5) Uani 1 1 d . . .
Cl2 Cl 0.90385(18) 0.6977(2) 0.57325(6) 0.0775(7) Uani 1 1 d . . .
O3 O 0.3535(3) 0.6330(4) 0.66770(12) 0.0741(13) Uani 1 1 d . . .
O4 O 0.5691(3) 0.6789(3) 0.68913(12) 0.0635(13) Uani 1 1 d . . .
O5 O 0.4565(3) 0.5573(4) 0.72568(13) 0.0721(14) Uani 1 1 d . . .
O6 O 0.4046(3) 0.7526(4) 0.72105(14) 0.0872(16) Uani 1 1 d . . .
O7 O 1.0266(4) 0.6911(4) 0.56241(17) 0.144(2) Uani 1 1 d . . .
O8 O 0.8278(6) 0.6167(6) 0.5535(2) 0.196(4) Uani 1 1 d . . .
O9 O 0.9030(7) 0.6846(6) 0.61183(18) 0.181(3) Uani 1 1 d . . .
O10 O 0.8626(8) 0.8037(7) 0.5650(3) 0.255(5) Uani 1 1 d . . .
Cl3 Cl 0.02775(15) 0.46657(17) 0.72991(7) 0.0968(7) Uani 1 1 d . . .
Cl4 Cl 0.04308(18) 0.71070(19) 0.72213(7) 0.1188(9) Uani 1 1 d . . .
C36 C 0.0832(6) 0.5791(6) 0.7047(2) 0.096(3) Uani 1 1 d . . .
H36A H 0.0469 0.5730 0.6780 0.116 Uiso 1 1 calc R . .
H36B H 0.1763 0.5738 0.7060 0.116 Uiso 1 1 calc R . .
Cl5 Cl 0.4041(2) 0.64928(19) 0.56977(7) 0.1429(9) Uani 1 1 d . . .
Cl6 Cl 0.51778(13) 0.86569(16) 0.59272(6) 0.0842(6) Uani 1 1 d . . .
C37 C 0.5373(5) 0.7168(6) 0.5936(2) 0.087(2) Uani 1 1 d . . .
H37A H 0.6129 0.6968 0.5817 0.104 Uiso 1 1 calc R . .
H37B H 0.5510 0.6907 0.6199 0.104 Uiso 1 1 calc R . .
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 C1 1.933(6) . ?
Ru1 N2 1.965(4) . ?
Ru1 N1 2.054(4) . ?
Ru1 N3 2.073(5) . ?
Ru1 N4 2.104(4) . ?
Ru1 N5 2.177(4) . ?
O1 C1 1.305(6) . ?
O1 C10 1.459(5) . ?
O2 C9 1.392(8) . ?
O2 C6 1.416(7) . ?
N1 C11 1.344(6) . ?
N1 C15 1.376(6) . ?
N2 C16 1.362(7) . ?
N2 C20 1.366(6) . ?
N3 C25 1.330(7) . ?
N3 C21 1.383(6) . ?
N4 C26 1.332(6) . ?
N4 C30 1.371(6) . ?
N5 C35 1.323(6) . ?
N5 C31 1.345(6) . ?
C1 C2 1.529(7) . ?
C2 C3 1.531(7) . ?
C3 C4 1.367(8) . ?
C3 C8 1.387(8) . ?
C4 C5 1.382(7) . ?
C5 C6 1.362(9) . ?
C6 C7 1.364(9) . ?
C7 C8 1.406(7) . ?
C11 C12 1.375(8) . ?
C12 C13 1.380(8) . ?
C13 C14 1.386(7) . ?
C14 C15 1.375(8) . ?
C15 C16 1.471(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.380(8) . ?
C18 C19 1.376(9) . ?
C19 C20 1.370(7) . ?
C20 C21 1.462(8) . ?
C21 C22 1.378(7) . ?
C22 C23 1.374(8) . ?
C23 C24 1.378(7) . ?
C24 C25 1.370(7) . ?
C26 C27 1.375(7) . ?
C27 C28 1.378(7) . ?
C28 C29 1.364(7) . ?
C29 C30 1.389(7) . ?
C30 C31 1.457(7) . ?
C31 C32 1.402(7) . ?
C32 C33 1.362(7) . ?
C33 C34 1.385(8) . ?
C34 C35 1.380(7) . ?
Cl1 O6 1.431(4) . ?
Cl1 O4 1.436(3) . ?
Cl1 O5 1.441(4) . ?
Cl1 O3 1.442(4) . ?
Cl2 O10 1.336(6) . ?
Cl2 O9 1.370(6) . ?
Cl2 O8 1.370(6) . ?
Cl2 O7 1.388(4) . ?
Cl3 C36 1.732(7) . ?
Cl4 C36 1.733(7) . ?
Cl5 C37 1.722(7) . ?
Cl6 C37 1.759(6) . ?
