#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060701.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_4060701
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C44 H50 N4 O3 Ru'
_chemical_formula_weight         783.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.802(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6240(2)
_cell_length_b                   10.78800(10)
_cell_length_c                   20.8450(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3964.60(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.313
_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_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4060701
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.054544(10) -0.085963(17) 0.247829(9) 0.02095(7) Uani 1 1 d D . .
O1 O 1.00577(13) 0.1102(2) 0.13257(12) 0.0579(7) Uani 1 1 d . . .
O2 O 0.9521(2) -0.2997(4) 0.1736(2) 0.0605(13) Uani 0.70 1 d P A 1
O3 O 1.12136(18) 0.0443(4) 0.31190(17) 0.0369(7) Uani 0.70 1 d PD B 1
N1 N 1.19113(11) -0.08785(18) 0.18827(10) 0.0236(4) Uani 1 1 d . . .
N2 N 1.19654(11) -0.24502(19) 0.25206(9) 0.0255(4) Uani 1 1 d . . .
N3 N 0.90494(10) 0.02561(18) 0.26587(9) 0.0226(4) Uani 1 1 d . . .
N4 N 0.96105(10) -0.09612(17) 0.34794(9) 0.0191(4) Uani 1 1 d . . .
C1 C 1.02411(15) 0.0396(3) 0.17576(14) 0.0381(6) Uani 1 1 d . B .
C2 C 0.9949(4) -0.2164(8) 0.1994(6) 0.092(4) Uani 0.70 1 d P A 1
C3 C 1.15175(12) -0.1452(2) 0.22504(11) 0.0218(4) Uani 1 1 d . B .
C4 C 1.25812(14) -0.1496(3) 0.19317(13) 0.0322(6) Uani 1 1 d . B .
H4 H 1.2945 -0.1264 0.1722 0.039 Uiso 1 1 calc R . .
C5 C 1.26152(14) -0.2477(3) 0.23306(13) 0.0330(6) Uani 1 1 d . B .
H5 H 1.3008 -0.3078 0.2460 0.040 Uiso 1 1 calc R . .
C6 C 1.16682(14) 0.0150(2) 0.14267(13) 0.0272(5) Uani 1 1 d . B .
C7 C 1.18920(16) 0.1346(3) 0.16596(16) 0.0378(6) Uani 1 1 d . . .
C8 C 1.16593(19) 0.2300(3) 0.1193(2) 0.0516(9) Uani 1 1 d . B .
H8 H 1.1797 0.3127 0.1338 0.062 Uiso 1 1 calc R . .
C9 C 1.12336(19) 0.2090(3) 0.0523(2) 0.0541(9) Uani 1 1 d . . .
C10 C 1.10393(18) 0.0880(3) 0.03061(16) 0.0440(7) Uani 1 1 d . B .
H10 H 1.0759 0.0729 -0.0156 0.053 Uiso 1 1 calc R . .
C11 C 1.12490(15) -0.0112(3) 0.07534(13) 0.0315(6) Uani 1 1 d . . .
C12 C 1.23552(18) 0.1576(3) 0.23883(18) 0.0520(8) Uani 1 1 d . B .
H12A H 1.2503 0.2451 0.2448 0.078 Uiso 1 1 calc R . .
H12B H 1.2811 0.1057 0.2510 0.078 Uiso 1 1 calc R . .
H12C H 1.2053 0.1369 0.2681 0.078 Uiso 1 1 calc R . .
C13 C 1.0988(3) 0.3165(4) 0.0038(3) 0.0898(16) Uani 1 1 d . B .
H13A H 1.0445 0.3318 -0.0055 0.135 Uiso 1 1 calc R . .
H13B H 1.1083 0.2967 -0.0386 0.135 Uiso 1 1 calc R . .
H13C H 1.1275 0.3907 0.0241 0.135 Uiso 1 1 calc R . .
C14 C 1.10196(18) -0.1416(3) 0.05285(13) 0.0403(6) Uani 1 1 d . B .
H14A H 1.0750 -0.1425 0.0040 0.060 Uiso 1 1 calc R . .
H14B H 1.0686 -0.1736 0.0770 0.060 Uiso 1 1 calc R . .
H14C H 1.1473 -0.1938 0.0628 0.060 Uiso 1 1 calc R . .
C15 C 1.18158(13) -0.3465(2) 0.29125(13) 0.0293(5) Uani 1 1 d . B .
C16 C 1.21225(14) -0.3422(3) 0.36164(14) 0.0374(6) Uani 1 1 d . . .
C17 C 1.20366(16) -0.4496(4) 0.39696(16) 0.0497(9) Uani 1 1 d . B .
H17 H 1.2234 -0.4495 0.4451 0.060 Uiso 1 1 calc R . .
C18 C 1.16776(17) -0.5550(3) 0.36448(19) 0.0512(9) Uani 1 1 d . . .
C19 C 1.13844(17) -0.5551(3) 0.29480(18) 0.0461(8) Uani 1 1 d . B .
H19 H 1.1133 -0.6270 0.2721 0.055 Uiso 1 1 calc R . .
C20 C 1.14478(15) -0.4515(3) 0.25667(15) 0.0359(6) Uani 1 1 d . . .
C21 C 1.25066(17) -0.2292(3) 0.39771(14) 0.0484(8) Uani 1 1 d . B .
H21A H 1.2740 -0.1839 0.3688 0.073 Uiso 1 1 calc R . .
H21B H 1.2899 -0.2533 0.4399 0.073 Uiso 1 1 calc R . .
H21C H 1.2133 -0.1758 0.4082 0.073 Uiso 1 1 calc R . .
C22 C 1.1606(2) -0.6681(4) 0.4057(2) 0.0762(13) Uani 1 1 d . B .
H22A H 1.1160 -0.6588 0.4205 0.114 Uiso 1 1 calc R . .
H22B H 1.2062 -0.6755 0.4455 0.114 Uiso 1 1 calc R . .
H22C H 1.1551 -0.7427 0.3777 0.114 Uiso 1 1 calc R . .
C23 C 1.11342(18) -0.4548(3) 0.18062(16) 0.0442(7) Uani 1 1 d . B .
H23A H 1.0812 -0.3821 0.1643 0.066 Uiso 1 1 calc R . .
H23B H 1.0833 -0.5304 0.1662 0.066 Uiso 1 1 calc R . .
H23C H 1.1553 -0.4541 0.1618 0.066 Uiso 1 1 calc R . .
C24 C 0.96857(12) -0.0465(2) 0.28986(11) 0.0192(4) Uani 1 1 d . B .
C25 C 0.86037(13) 0.0216(2) 0.30795(12) 0.0242(5) Uani 1 1 d . B .
H25 H 0.8141 0.0648 0.3016 0.029 Uiso 1 1 calc R . .
C26 C 0.89521(12) -0.0548(2) 0.35911(11) 0.0223(5) Uani 1 1 d . B .
H26 H 0.8783 -0.0766 0.3960 0.027 Uiso 1 1 calc R . .
C27 C 0.89026(14) 0.1174(3) 0.21235(13) 0.0319(6) Uani 1 1 d . B .
C28 C 0.92000(17) 0.2361(3) 0.23106(16) 0.0415(7) Uani 1 1 d . . .
C29 C 0.9033(2) 0.3276(3) 0.1809(2) 0.0562(10) Uani 1 1 d . B .
H29 H 0.9236 0.4084 0.1923 0.067 Uiso 1 1 calc R . .
C30 C 0.8584(2) 0.3039(4) 0.1161(2) 0.0616(11) Uani 1 1 d . . .
C31 C 0.83060(17) 0.1859(4) 0.09905(17) 0.0566(10) Uani 1 1 d . B .
H31 H 0.8001 0.1696 0.0536 0.068 Uiso 1 1 calc R . .
C32 C 0.84568(14) 0.0878(3) 0.14665(14) 0.0404(7) Uani 1 1 d . . .
C33 C 0.9699(2) 0.2622(3) 0.30175(18) 0.0526(8) Uani 1 1 d . B .
H33A H 0.9857 0.3493 0.3054 0.079 Uiso 1 1 calc R . .
H33B H 1.0148 0.2088 0.3128 0.079 Uiso 1 1 calc R . .
H33C H 0.9419 0.2456 0.3334 0.079 Uiso 1 1 calc R . .
C34 C 0.8371(3) 0.4044(4) 0.0624(2) 0.0925(18) Uani 1 1 d . B .
H34A H 0.7843 0.4291 0.0543 0.139 Uiso 1 1 calc R . .
H34B H 0.8429 0.3728 0.0203 0.139 Uiso 1 1 calc R . .
H34C H 0.8703 0.4763 0.0781 0.139 Uiso 1 1 calc R . .
C35 C 0.81595(17) -0.0404(4) 0.12662(15) 0.0535(9) Uani 1 1 d . B .
H35A H 0.8556 -0.1011 0.1479 0.080 Uiso 1 1 calc R . .
H35B H 0.8008 -0.0488 0.0772 0.080 Uiso 1 1 calc R . .
H35C H 0.7719 -0.0552 0.1416 0.080 Uiso 1 1 calc R . .
C36 C 1.01491(13) -0.1689(2) 0.39983(11) 0.0247(5) Uani 1 1 d . B .
C37 C 1.06790(13) -0.1045(3) 0.45260(12) 0.0292(5) Uani 1 1 d . . .
C38 C 1.11437(15) -0.1739(3) 0.50635(13) 0.0401(7) Uani 1 1 d . B .
H38 H 1.1514 -0.1327 0.5423 0.048 Uiso 1 1 calc R . .
C39 C 1.10784(18) -0.3024(3) 0.50867(15) 0.0486(8) Uani 1 1 d . . .
C40 C 1.05431(19) -0.3615(3) 0.45537(16) 0.0467(8) Uani 1 1 d . B .
H40 H 1.0498 -0.4491 0.4567 0.056 Uiso 1 1 calc R . .
C41 C 1.00698(16) -0.2972(2) 0.39997(14) 0.0343(6) Uani 1 1 d . . .
C42 C 1.07331(16) 0.0343(3) 0.45230(13) 0.0387(6) Uani 1 1 d . B .
H42A H 1.0302 0.0703 0.4630 0.058 Uiso 1 1 calc R . .
H42B H 1.0726 0.0625 0.4074 0.058 Uiso 1 1 calc R . .
H42C H 1.1207 0.0608 0.4863 0.058 Uiso 1 1 calc R . .
C43 C 1.1580(2) -0.3758(5) 0.56842(19) 0.0782(14) Uani 1 1 d . B .
H43A H 1.1361 -0.4583 0.5688 0.117 Uiso 1 1 calc R . .
H43B H 1.1614 -0.3324 0.6106 0.117 Uiso 1 1 calc R . .
H43C H 1.2088 -0.3840 0.5645 0.117 Uiso 1 1 calc R . .
C44 C 0.9502(2) -0.3638(3) 0.34195(18) 0.0529(8) Uani 1 1 d . B .
H44A H 0.9634 -0.3515 0.3005 0.079 Uiso 1 1 calc R . .
H44B H 0.8994 -0.3306 0.3354 0.079 Uiso 1 1 calc R . .
H44C H 0.9510 -0.4525 0.3522 0.079 Uiso 1 1 calc R . .
H99 H 1.079(2) -0.187(3) 0.3060(14) 0.069(11) Uiso 1 1 d D B .
O2A O 1.1741(4) 0.0310(10) 0.3701(4) 0.070(3) Uani 0.30 1 d P B 2
O3A O 0.9819(9) -0.2217(17) 0.1891(7) 0.082(6) Uani 0.30 1 d P B 2
C2A C 1.1296(7) -0.0230(14) 0.3285(7) 0.048(3) Uani 0.30 1 d P B 2
H3 H 1.136(3) 0.127(2) 0.319(3) 0.071(18) Uiso 0.70 1 d PD C 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 H99 1.585(18) . ?
Ru1 C2 1.873(6) . ?
Ru1 C2A 1.931(14) . ?
Ru1 C1 1.966(3) . ?
Ru1 O3 2.058(3) . ?
Ru1 O3A 2.10(2) . ?
Ru1 C24 2.101(2) . ?
Ru1 C3 2.113(2) . ?
O1 C1 1.144(3) . ?
O2 C2 1.207(7) . ?
N1 C3 1.368(3) . ?
N1 C4 1.389(3) . ?
N1 C6 1.436(3) . ?
N2 C3 1.367(3) . ?
N2 C5 1.390(3) . ?
N2 C15 1.446(3) . ?
N3 C24 1.370(3) . ?
N3 C25 1.389(3) . ?
N3 C27 1.450(3) . ?
N4 C24 1.372(3) . ?
N4 C26 1.393(3) . ?
N4 C36 1.447(3) . ?
C4 C5 1.335(4) . ?
C6 C7 1.394(4) . ?
C6 C11 1.397(4) . ?
C7 C8 1.387(4) . ?
C7 C12 1.506(4) . ?
C8 C9 1.384(5) . ?
C9 C10 1.391(5) . ?
C9 C13 1.510(4) . ?
C10 C11 1.390(4) . ?
C11 C14 1.501(4) . ?
C15 C16 1.393(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.409(4) . ?
C16 C21 1.489(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.377(5) . ?
C18 C22 1.523(4) . ?
C19 C20 1.398(4) . ?
C20 C23 1.503(4) . ?
C25 C26 1.338(3) . ?
C27 C32 1.390(4) . ?
C27 C28 1.400(4) . ?
C28 C29 1.397(4) . ?
C28 C33 1.494(5) . ?
C29 C30 1.365(6) . ?
C30 C31 1.378(6) . ?
C30 C34 1.515(4) . ?
C31 C32 1.415(4) . ?
C32 C35 1.499(5) . ?
C36 C41 1.393(4) . ?
C36 C37 1.402(3) . ?
C37 C38 1.393(4) . ?
C37 C42 1.501(4) . ?
C38 C39 1.394(5) . ?
C39 C40 1.386(5) . ?
C39 C43 1.516(4) . ?
C40 C41 1.391(4) . ?
C41 C44 1.507(4) . ?
O2A C2A 1.146(15) . ?
