#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101032.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_4101032
loop_
_publ_author_name
'Ilia A. Guzei'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_moiety         'C46 H37 N O3 Ru'
_chemical_formula_sum            'C46 H37 N O3 Ru'
_chemical_formula_weight         752.84
_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                 92.3680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3530(6)
_cell_length_b                   10.7036(7)
_cell_length_c                   35.701(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3571.0(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.400
_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/C'
_cod_database_code               4101032
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
Ru Ru -0.025370(19) 0.077636(17) 0.119224(5) 0.01461(7) Uani 1 1 d . . .
O1 O 0.13179(18) 0.33632(16) 0.14858(5) 0.0202(4) Uani 1 1 d . . .
O2 O -0.2299(2) -0.08590(18) 0.16167(6) 0.0293(4) Uani 1 1 d . . .
O3 O -0.1722(2) -0.00101(18) 0.04547(5) 0.0284(4) Uani 1 1 d . . .
N N -0.1460(2) 0.25326(19) 0.12658(6) 0.0176(4) Uani 1 1 d . . .
H H -0.0773 0.3097 0.1356 0.021 Uiso 1 1 calc R . .
C1 C 0.1568(2) 0.2255(2) 0.13951(7) 0.0181(5) Uani 1 1 d . . .
C2 C 0.1706(3) 0.1772(2) 0.10095(7) 0.0168(5) Uani 1 1 d . . .
C3 C 0.1961(2) 0.0448(2) 0.10331(7) 0.0164(5) Uani 1 1 d . . .
C4 C 0.1822(3) 0.0053(2) 0.14149(7) 0.0164(5) Uani 1 1 d . . .
C5 C 0.1477(3) 0.1139(2) 0.16337(7) 0.0173(5) Uani 1 1 d . . .
C6 C 0.1778(2) 0.2579(2) 0.06738(7) 0.0172(5) Uani 1 1 d . . .
C7 C 0.2258(3) 0.3809(2) 0.07142(7) 0.0207(5) Uani 1 1 d . . .
H7A H 0.2548 0.4115 0.0955 0.025 Uiso 1 1 calc R . .
C8 C 0.2313(3) 0.4590(3) 0.04027(8) 0.0283(6) Uani 1 1 d . . .
H8A H 0.2648 0.5423 0.0433 0.034 Uiso 1 1 calc R . .
C9 C 0.1884(3) 0.4164(3) 0.00497(8) 0.0276(6) Uani 1 1 d . . .
H9A H 0.1908 0.4705 -0.0161 0.033 Uiso 1 1 calc R . .
C10 C 0.1420(3) 0.2942(3) 0.00071(7) 0.0247(6) Uani 1 1 d . . .
H10A H 0.1134 0.2642 -0.0235 0.030 Uiso 1 1 calc R . .
C11 C 0.1367(3) 0.2152(2) 0.03141(7) 0.0216(5) Uani 1 1 d . . .
H11A H 0.1050 0.1315 0.0280 0.026 Uiso 1 1 calc R . .
C12 C 0.2558(3) -0.0356(2) 0.07363(7) 0.0163(5) Uani 1 1 d . . .
C13 C 0.1792(3) -0.1303(2) 0.05545(7) 0.0221(5) Uani 1 1 d . . .
H13A H 0.0823 -0.1446 0.0612 0.027 Uiso 1 1 calc R . .
C14 C 0.2428(3) -0.2043(2) 0.02886(7) 0.0213(5) Uani 1 1 d . . .
H14A H 0.1877 -0.2669 0.0161 0.026 Uiso 1 1 calc R . .
C15 C 0.3847(3) -0.1887(2) 0.02054(7) 0.0214(5) Uani 1 1 d . . .
C16 C 0.4611(3) -0.0935(3) 0.03855(8) 0.0244(6) Uani 1 1 d . . .
H16A H 0.5585 -0.0804 0.0331 0.029 Uiso 1 1 calc R . .
C17 C 0.3976(3) -0.0174(3) 0.06442(7) 0.0225(5) Uani 1 1 d . . .
H17A H 0.4514 0.0482 0.0761 0.027 Uiso 1 1 calc R . .
C18 C 0.4560(3) -0.2743(3) -0.00640(8) 0.0287(6) Uani 1 1 d . . .
H18A H 0.3836 -0.3267 -0.0193 0.043 Uiso 1 1 calc R . .
H18B H 0.5251 -0.3277 0.0074 0.043 Uiso 1 1 calc R . .
H18C H 0.5059 -0.2245 -0.0248 0.043 Uiso 1 1 calc R . .
C19 C 0.2344(3) -0.1182(2) 0.15560(7) 0.0175(5) Uani 1 1 d . . .
C20 C 0.1581(3) -0.2274(3) 0.15173(9) 0.0317(7) Uani 1 1 d . . .
H20A H 0.0630 -0.2251 0.1413 0.038 Uiso 1 1 calc R . .
C21 C 0.2178(3) -0.3419(3) 0.16286(9) 0.0321(7) Uani 1 1 d . . .
H21A H 0.1626 -0.4161 0.1600 0.038 Uiso 1 1 calc R . .
C22 C 0.3556(3) -0.3487(2) 0.17795(7) 0.0219(5) Uani 1 1 d . . .
C23 C 0.4323(3) -0.2391(3) 0.18150(8) 0.0279(6) Uani 1 1 d . . .
H23A H 0.5279 -0.2416 0.1915 0.034 Uiso 1 1 calc R . .
C24 C 0.3728(3) -0.1247(3) 0.17073(8) 0.0266(6) Uani 1 1 d . . .
H24A H 0.4278 -0.0505 0.1738 0.032 Uiso 1 1 calc R . .
C25 C 0.4204(3) -0.4723(3) 0.19008(9) 0.0315(6) Uani 1 1 d . . .
H25A H 0.5233 -0.4715 0.1858 0.047 Uiso 1 1 calc R . .
H25B H 0.3746 -0.5399 0.1755 0.047 Uiso 1 1 calc R . .
H25C H 0.4055 -0.4855 0.2168 0.047 Uiso 1 1 calc R . .
C26 C 0.1329(3) 0.1191(2) 0.20460(7) 0.0199(5) Uani 1 1 d . . .
C27 C 0.0635(3) 0.0259(3) 0.22401(8) 0.0267(6) Uani 1 1 d . . .
H27A H 0.0259 -0.0447 0.2108 0.032 Uiso 1 1 calc R . .
C28 C 0.0488(4) 0.0349(3) 0.26244(8) 0.0348(7) Uani 1 1 d . . .
H28A H -0.0007 -0.0284 0.2753 0.042 Uiso 1 1 calc R . .
C29 C 0.1062(4) 0.1363(3) 0.28209(8) 0.0358(7) Uani 1 1 d . . .
H29A H 0.0972 0.1419 0.3084 0.043 Uiso 1 1 calc R . .
C30 C 0.1763(3) 0.2287(3) 0.26326(8) 0.0303(6) Uani 1 1 d . . .
H30A H 0.2166 0.2976 0.2767 0.036 Uiso 1 1 calc R . .
C31 C 0.1885(3) 0.2216(3) 0.22466(7) 0.0225(5) Uani 1 1 d . . .
H31A H 0.2349 0.2868 0.2118 0.027 Uiso 1 1 calc R . .
C32 C -0.1535(3) -0.0245(2) 0.14563(7) 0.0192(5) Uani 1 1 d . . .
C33 C -0.1190(3) 0.0296(2) 0.07333(7) 0.0196(5) Uani 1 1 d . . .
C34 C -0.2480(3) 0.2462(2) 0.15626(7) 0.0183(5) Uani 1 1 d . . .
C35 C -0.1985(3) 0.2699(3) 0.19249(7) 0.0260(6) Uani 1 1 d . . .
H35A H -0.1020 0.2949 0.1973 0.031 Uiso 1 1 calc R . .
C36 C -0.2895(3) 0.2573(3) 0.22194(8) 0.0320(7) Uani 1 1 d . . .
H36A H -0.2548 0.2730 0.2469 0.038 Uiso 1 1 calc R . .
C37 C -0.4296(3) 0.2221(3) 0.21526(8) 0.0287(6) Uani 1 1 d . . .
H37A H -0.4918 0.2134 0.2355 0.034 Uiso 1 1 calc R . .
C38 C -0.4796(3) 0.1995(2) 0.17878(8) 0.0258(6) Uani 1 1 d . . .
H38A H -0.5766 0.1758 0.1740 0.031 Uiso 1 1 calc R . .
C39 C -0.3890(3) 0.2111(2) 0.14919(8) 0.0230(5) Uani 1 1 d . . .
H39A H -0.4235 0.1950 0.1243 0.028 Uiso 1 1 calc R . .
C40 C -0.2018(3) 0.3101(2) 0.09056(7) 0.0208(5) Uani 1 1 d . . .
H40A H -0.2825 0.2588 0.0804 0.025 Uiso 1 1 calc R . .
H40B H -0.1254 0.3078 0.0722 0.025 Uiso 1 1 calc R . .
C41 C -0.2523(3) 0.4435(2) 0.09447(7) 0.0209(5) Uani 1 1 d . . .
C42 C -0.1526(3) 0.5392(3) 0.09932(8) 0.0261(6) Uani 1 1 d . . .
H42A H -0.0533 0.5202 0.1008 0.031 Uiso 1 1 calc R . .
C43 C -0.1974(3) 0.6616(3) 0.10195(8) 0.0303(6) Uani 1 1 d . . .
H43A H -0.1287 0.7266 0.1050 0.036 Uiso 1 1 calc R . .
C44 C -0.3428(3) 0.6904(3) 0.10011(8) 0.0303(6) Uani 1 1 d . . .
H44A H -0.3734 0.7746 0.1023 0.036 Uiso 1 1 calc R . .
C45 C -0.4420(3) 0.5958(3) 0.09509(8) 0.0293(6) Uani 1 1 d . . .
H45A H -0.5412 0.6149 0.0936 0.035 Uiso 1 1 calc R . .
C46 C -0.3973(3) 0.4735(3) 0.09230(7) 0.0245(6) Uani 1 1 d . . .
H46A H -0.4662 0.4090 0.0888 0.029 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
Ru C33 1.897(3) . ?
Ru C32 1.901(3) . ?
Ru C3 2.198(2) . ?
Ru C4 2.208(2) . ?
Ru N 2.214(2) . ?
Ru C2 2.240(2) . ?
Ru C5 2.246(2) . ?
Ru C1 2.414(2) . ?
O1 C1 1.254(3) . ?
O2 C32 1.142(3) . ?
O3 C33 1.142(3) . ?
N C34 1.457(3) . ?
N C40 1.497(3) . ?
N H 0.9300 . ?
C1 C5 1.471(3) . ?
C1 C2 1.481(3) . ?
C2 C3 1.438(3) . ?
C2 C6 1.481(3) . ?
C3 C4 1.438(3) . ?
C3 C12 1.491(3) . ?
C4 C5 1.444(3) . ?
C4 C19 1.489(3) . ?
C5 C26 1.486(3) . ?
C6 C7 1.396(4) . ?
C6 C11 1.402(4) . ?
C7 C8 1.393(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.389(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(4) . ?
C15 C18 1.505(4) . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.374(4) . ?
C19 C24 1.384(4) . ?
C20 C21 1.398(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(4) . ?
C22 C25 1.511(4) . ?
C23 C24 1.392(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.391(4) . ?
C26 C31 1.398(4) . ?
C27 C28 1.388(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.377(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.390(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C34 C35 1.379(4) . ?
C34 C39 1.385(4) . ?
C35 C36 1.386(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.375(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.512(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.391(4) . ?
C41 C46 1.393(4) . ?
C42 C43 1.380(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.393(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
