#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060700.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_4060700
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C43 H52 N4 O2 Ru'
_chemical_formula_weight         757.96
_space_group_IT_number           61
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1940(2)
_cell_length_b                   19.3610(2)
_cell_length_c                   23.1920(2)
_cell_measurement_temperature    150(2)
_cell_volume                     7720.46(14)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.304
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4060700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.879972(10) -0.148502(9) 0.164663(8) 0.02642(7) Uani 1 1 d D . .
O1 O 0.71416(13) -0.12461(13) 0.13614(15) 0.0932(9) Uani 1 1 d . . .
O2 O 0.99527(12) -0.16483(11) 0.17543(12) 0.0738(8) Uani 1 1 d . . .
N1 N 0.82821(12) -0.28477(10) 0.22253(8) 0.0333(5) Uani 1 1 d . . .
N2 N 0.88989(11) -0.30799(10) 0.14480(9) 0.0313(4) Uani 1 1 d . . .
N3 N 0.93233(13) 0.00077(10) 0.19438(9) 0.0383(5) Uani 1 1 d . . .
N4 N 0.89570(14) -0.00484(10) 0.10647(9) 0.0425(6) Uani 1 1 d . . .
C1 C 0.86449(13) -0.25340(12) 0.17742(10) 0.0273(5) Uani 1 1 d . . .
C2 C 0.83130(16) -0.35609(13) 0.21813(12) 0.0415(6) Uani 1 1 d . . .
H2C H 0.8100 -0.3885 0.2445 0.050 Uiso 1 1 calc R . .
C3 C 0.86986(16) -0.37066(13) 0.16976(11) 0.0414(6) Uani 1 1 d . . .
H3 H 0.8814 -0.4154 0.1552 0.050 Uiso 1 1 calc R . .
C4 C 0.79523(14) -0.24773(12) 0.27051(10) 0.0332(5) Uani 1 1 d . . .
C5 C 0.71553(14) -0.23539(13) 0.27156(11) 0.0386(6) Uani 1 1 d . . .
C6 C 0.68541(16) -0.19895(14) 0.31817(12) 0.0446(7) Uani 1 1 d . . .
H6 H 0.6311 -0.1903 0.3198 0.054 Uiso 1 1 calc R . .
C7 C 0.73265(16) -0.17488(14) 0.36223(12) 0.0431(6) Uani 1 1 d . . .
C8 C 0.81175(15) -0.18858(13) 0.35974(11) 0.0398(6) Uani 1 1 d . . .
H8 H 0.8443 -0.1726 0.3900 0.048 Uiso 1 1 calc R . .
C9 C 0.84483(14) -0.22510(13) 0.31413(11) 0.0341(5) Uani 1 1 d . . .
C10 C 0.66342(16) -0.25986(17) 0.22349(13) 0.0536(8) Uani 1 1 d . . .
H10A H 0.6848 -0.2448 0.1864 0.080 Uiso 1 1 calc R . .
H10B H 0.6113 -0.2403 0.2286 0.080 Uiso 1 1 calc R . .
H10C H 0.6603 -0.3104 0.2242 0.080 Uiso 1 1 calc R . .
C11 C 0.6980(2) -0.13384(17) 0.41144(14) 0.0618(9) Uani 1 1 d . . .
H11A H 0.7394 -0.1203 0.4383 0.093 Uiso 1 1 calc R . .
H11B H 0.6596 -0.1622 0.4318 0.093 Uiso 1 1 calc R . .
H11C H 0.6726 -0.0924 0.3962 0.093 Uiso 1 1 calc R . .
C12 C 0.93128(15) -0.23765(16) 0.31164(12) 0.0475(7) Uani 1 1 d . . .
H12A H 0.9413 -0.2874 0.3100 0.071 Uiso 1 1 calc R . .
H12B H 0.9559 -0.2182 0.3461 0.071 Uiso 1 1 calc R . .
H12C H 0.9528 -0.2155 0.2772 0.071 Uiso 1 1 calc R . .
C13 C 0.93880(14) -0.30090(12) 0.09481(10) 0.0314(5) Uani 1 1 d . . .
C14 C 1.01825(15) -0.31503(12) 0.10104(11) 0.0370(6) Uani 1 1 d . . .
C15 C 1.06597(15) -0.30523(14) 0.05370(12) 0.0433(6) Uani 1 1 d . . .
H15 H 1.1200 -0.3147 0.0573 0.052 Uiso 1 1 calc R . .
C16 C 1.03750(16) -0.28198(14) 0.00092(12) 0.0454(7) Uani 1 1 d . . .
C17 C 0.95824(16) -0.27042(13) -0.00374(11) 0.0411(6) Uani 1 1 d . . .
H17 H 0.9378 -0.2557 -0.0398 0.049 Uiso 1 1 calc R . .
C18 C 0.90738(15) -0.27955(13) 0.04256(11) 0.0355(6) Uani 1 1 d . . .
C19 C 1.05137(17) -0.33916(14) 0.15801(11) 0.0456(7) Uani 1 1 d . . .
H19A H 1.0359 -0.3872 0.1649 0.068 Uiso 1 1 calc R . .
H19B H 1.0315 -0.3099 0.1891 0.068 Uiso 1 1 calc R . .
H19C H 1.1082 -0.3361 0.1569 0.068 Uiso 1 1 calc R . .
C20 C 1.0916(2) -0.26874(19) -0.04905(14) 0.0650(9) Uani 1 1 d . . .
H20A H 1.1243 -0.2285 -0.0405 0.097 Uiso 1 1 calc R . .
H20B H 1.0610 -0.2597 -0.0839 0.097 Uiso 1 1 calc R . .
H20C H 1.1246 -0.3093 -0.0552 0.097 Uiso 1 1 calc R . .
C21 C 0.82169(15) -0.26572(15) 0.03534(12) 0.0461(7) Uani 1 1 d . . .
H21A H 0.7919 -0.3006 0.0566 0.069 Uiso 1 1 calc R . .
H21B H 0.8081 -0.2678 -0.0057 0.069 Uiso 1 1 calc R . .
H21C H 0.8094 -0.2197 0.0504 0.069 Uiso 1 1 calc R . .
C22 C 0.90418(15) -0.04466(12) 0.15473(10) 0.0334(5) Uani 1 1 d . . .
C23 C 0.94056(19) 0.06662(14) 0.17137(13) 0.0540(8) Uani 1 1 d . . .
H23 H 0.9588 0.1066 0.1909 0.065 Uiso 1 1 calc R . .
C24 C 0.9179(2) 0.06282(14) 0.11679(13) 0.0563(8) Uani 1 1 d . . .
H24 H 0.9171 0.0997 0.0898 0.068 Uiso 1 1 calc R . .
C25 C 0.94845(15) -0.01547(12) 0.25387(11) 0.0357(6) Uani 1 1 d . . .
C26 C 0.88685(15) -0.01607(13) 0.29270(11) 0.0383(6) Uani 1 1 d . . .
C27 C 0.9039(2) -0.02859(14) 0.35011(13) 0.0512(7) Uani 1 1 d . . .
H27 H 0.8626 -0.0286 0.3774 0.061 Uiso 1 1 calc R . .
C28 C 0.9781(2) -0.04104(15) 0.36906(14) 0.0625(9) Uani 1 1 d . . .
C29 C 1.0379(2) -0.04177(15) 0.32900(17) 0.0667(10) Uani 1 1 d . . .
H29 H 1.0893 -0.0514 0.3416 0.080 Uiso 1 1 calc R . .
C30 C 1.02455(16) -0.02869(14) 0.27053(15) 0.0513(8) Uani 1 1 d . . .
C31 C 0.80501(17) -0.00276(18) 0.27388(13) 0.0582(8) Uani 1 1 d . . .
H31A H 0.8022 0.0421 0.2544 0.087 Uiso 1 1 calc R . .
H31B H 0.7708 -0.0025 0.3077 0.087 Uiso 1 1 calc R . .
H31C H 0.7884 -0.0392 0.2473 0.087 Uiso 1 1 calc R . .
C32 C 0.9954(3) -0.0514(2) 0.43256(17) 0.1133(18) Uani 1 1 d . . .
H32A H 1.0466 -0.0730 0.4369 0.170 Uiso 1 1 calc R . .
H32B H 0.9556 -0.0813 0.4496 0.170 Uiso 1 1 calc R . .
H32C H 0.9952 -0.0066 0.4522 0.170 Uiso 1 1 calc R . .
C33 C 1.08973(19) -0.0292(2) 0.22656(19) 0.0849(13) Uani 1 1 d . . .
H33A H 1.0737 -0.0561 0.1928 0.127 Uiso 1 1 calc R . .
H33B H 1.1362 -0.0501 0.2437 0.127 Uiso 1 1 calc R . .
H33C H 1.1014 0.0183 0.2148 0.127 Uiso 1 1 calc R . .
C34 C 0.86835(17) -0.03121(13) 0.05197(11) 0.0408(6) Uani 1 1 d . . .
C35 C 0.79310(18) -0.01651(14) 0.03412(12) 0.0482(7) Uani 1 1 d . . .
C36 C 0.76769(19) -0.04421(15) -0.01743(12) 0.0528(8) Uani 1 1 d . . .
H36 H 0.7160 -0.0352 -0.0297 0.063 Uiso 1 1 calc R . .
C37 C 0.81543(18) -0.08487(14) -0.05186(12) 0.0464(7) Uani 1 1 d . . .
C38 C 0.89052(17) -0.09703(13) -0.03307(11) 0.0437(7) Uani 1 1 d . . .
H38 H 0.9240 -0.1240 -0.0566 0.052 Uiso 1 1 calc R . .
C39 C 0.91904(16) -0.07156(13) 0.01883(11) 0.0406(6) Uani 1 1 d . . .
C40 C 0.7390(2) 0.02710(17) 0.07066(13) 0.0650(9) Uani 1 1 d . . .
H40A H 0.7362 0.0077 0.1096 0.098 Uiso 1 1 calc R . .
H40B H 0.6870 0.0273 0.0534 0.098 Uiso 1 1 calc R . .
H40C H 0.7589 0.0745 0.0726 0.098 Uiso 1 1 calc R . .
C41 C 0.7868(2) -0.11542(17) -0.10793(13) 0.0613(9) Uani 1 1 d . . .
H41A H 0.7807 -0.1655 -0.1036 0.092 Uiso 1 1 calc R . .
H41B H 0.8245 -0.1058 -0.1386 0.092 Uiso 1 1 calc R . .
H41C H 0.7365 -0.0948 -0.1180 0.092 Uiso 1 1 calc R . .
C42 C 1.00063(17) -0.08701(15) 0.03858(12) 0.0492(7) Uani 1 1 d . . .
H42A H 0.9988 -0.1163 0.0730 0.074 Uiso 1 1 calc R . .
H42B H 1.0274 -0.0437 0.0477 0.074 Uiso 1 1 calc R . .
H42C H 1.0288 -0.1111 0.0078 0.074 Uiso 1 1 calc R . .
C43 C 0.77901(17) -0.13427(14) 0.14829(15) 0.0498(7) Uani 1 1 d D . .
H1 H 0.8480(16) -0.130(2) 0.2278(7) 0.157(19) Uiso 1 1 d D . .
H2 H 0.8783(19) -0.166(4) 0.0958(11) 0.33(5) Uiso 1 1 d 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
Ru1 C43 1.798(3) . ?
Ru1 O2 2.023(2) . ?
Ru1 C22 2.066(2) . ?
Ru1 C1 2.069(2) . ?
O1 C43 1.165(3) . ?
N1 C1 1.361(3) . ?
N1 C2 1.386(3) . ?
N1 C4 1.440(3) . ?
N2 C1 1.371(3) . ?
N2 C3 1.388(3) . ?
N2 C13 1.439(3) . ?
N3 C22 1.361(3) . ?
N3 C23 1.389(3) . ?
N3 C25 1.442(3) . ?
N4 C22 1.367(3) . ?
N4 C24 1.385(3) . ?
N4 C34 1.442(3) . ?
C2 C3 1.333(4) . ?
C4 C5 1.391(3) . ?
C4 C9 1.394(3) . ?
C5 C6 1.391(4) . ?
C5 C10 1.507(4) . ?
C6 C7 1.386(4) . ?
C7 C8 1.387(4) . ?
C7 C11 1.513(4) . ?
C8 C9 1.394(4) . ?
C9 C12 1.507(4) . ?
C13 C18 1.390(3) . ?
C13 C14 1.401(3) . ?
C14 C15 1.384(4) . ?
C14 C19 1.513(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.385(4) . ?
C16 C20 1.508(4) . ?
C17 C18 1.396(4) . ?
C18 C21 1.507(4) . ?
C23 C24 1.326(4) . ?
C25 C30 1.388(4) . ?
C25 C26 1.390(4) . ?
C26 C27 1.385(4) . ?
C26 C31 1.496(4) . ?
C27 C28 1.371(5) . ?
C28 C29 1.386(5) . ?
C28 C32 1.516(5) . ?
C29 C30 1.398(5) . ?
C30 C33 1.515(4) . ?
C34 C35 1.388(4) . ?
C34 C39 1.400(4) . ?
C35 C36 1.381(4) . ?
C35 C40 1.515(4) . ?
C36 C37 1.390(4) . ?
C37 C38 1.383(4) . ?
C37 C41 1.511(4) . ?
C38 C39 1.390(4) . ?
C39 C42 1.506(4) . ?
