#------------------------------------------------------------------------------
#$Date: 2018-08-19 13:12:00 +0300 (Sun, 19 Aug 2018) $
#$Revision: 209927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061065.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_4061065
loop_
_publ_author_name
'Guo, Rongwei'
'Lough, Alan J.'
'Morris, Robert H.'
'Song, Datong'
_publ_section_title
;
 Asymmetric Hydrogenation of Ketones Catalyzed by Ruthenium Hydride Complexes
 of a Beta-aminophosphine Ligand Derived from Norephedrine
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5524
_journal_page_last               5529
_journal_paper_doi               10.1021/om049460h
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C46 H55 Cl N2 O P2 Ru'
_chemical_formula_weight         850.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.942(3)
_cell_length_b                   9.6865(19)
_cell_length_c                   16.344(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2153.2(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.312
_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'
_cod_database_code               4061065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 -1.48702(2) -0.53120(4) 0.15493(2) 0.02370(9) Uani 1 1 d . . .
Cl1 Cl -1.50491(9) -0.37167(12) 0.02183(7) 0.0315(3) Uani 1 1 d . . .
P1 P -1.60924(9) -0.44242(12) 0.18127(7) 0.0246(3) Uani 1 1 d . . .
P2 P -1.35893(9) -0.45318(13) 0.27305(8) 0.0257(3) Uani 1 1 d . . .
N1 N -1.6053(3) -0.6311(4) 0.0438(3) 0.0273(9) Uani 1 1 d . . .
H1A H -1.6128 -0.5877 -0.0073 0.033 Uiso 1 1 calc R . .
H1E H -1.5871 -0.7185 0.0399 0.033 Uiso 1 1 calc R . .
N2 N -1.3746(3) -0.6244(4) 0.1197(3) 0.0290(9) Uani 1 1 d . . .
H2A H -1.3678 -0.7137 0.1364 0.035 Uiso 1 1 calc R . .
H2C H -1.3954 -0.6218 0.0596 0.035 Uiso 1 1 calc R . .
O1 O -0.9018(8) 0.1199(11) 0.2616(7) 0.066(3) Uiso 0.50 1 d P . .
O1A O -0.9589(11) 0.1109(15) 0.2326(9) 0.104(4) Uiso 0.50 1 d P . .
C1 C -1.7811(4) -0.6828(6) -0.0401(3) 0.0423(13) Uani 1 1 d . . .
H1B H -1.7652 -0.7732 -0.0542 0.064 Uiso 1 1 calc R . .
H1C H -1.7856 -0.6196 -0.0869 0.064 Uiso 1 1 calc R . .
H1D H -1.8430 -0.6860 -0.0353 0.064 Uiso 1 1 calc R . .
C2 C -1.7011(3) -0.6347(5) 0.0488(3) 0.0277(10) Uani 1 1 d . . .
H2B H -1.6973 -0.7005 0.0957 0.033 Uiso 1 1 calc R . .
C3 C -1.7207(3) -0.4910(4) 0.0768(3) 0.0277(11) Uani 1 1 d . . .
H3A H -1.7217 -0.4278 0.0296 0.033 Uiso 1 1 calc R . .
C4 C -1.8200(3) -0.4763(5) 0.0803(3) 0.0288(10) Uani 1 1 d . . .
C5 C -1.8757(4) -0.3576(6) 0.0484(4) 0.0416(13) Uani 1 1 d . . .
H5A H -1.8527 -0.2884 0.0226 0.050 Uiso 1 1 calc R . .
C6 C -1.9645(4) -0.3404(7) 0.0543(5) 0.0613(18) Uani 1 1 d . . .
H6A H -2.0006 -0.2599 0.0330 0.074 Uiso 1 1 calc R . .
C7 C -2.0002(5) -0.4434(8) 0.0921(5) 0.0593(17) Uani 1 1 d . . .
H7A H -2.0600 -0.4319 0.0963 0.071 Uiso 1 1 calc R . .
C8 C -1.9471(4) -0.5613(6) 0.1231(4) 0.0424(15) Uani 1 1 d . . .
H8A H -1.9710 -0.6310 0.1477 0.051 Uiso 1 1 calc R . .
C9 C -1.8578(3) -0.5774(5) 0.1178(3) 0.0328(11) Uani 1 1 d . . .
H9A H -1.8219 -0.6578 0.1400 0.039 Uiso 1 1 calc R . .
C10 C -1.6402(3) -0.4957(4) 0.2742(3) 0.0294(11) Uani 1 1 d . . .
C11 C -1.7165(4) -0.4341(5) 0.2891(3) 0.0338(11) Uani 1 1 d . . .
H11A H -1.7520 -0.3627 0.2518 0.041 Uiso 1 1 calc R . .
C12 C -1.7407(4) -0.4775(5) 0.3588(3) 0.0393(12) Uani 1 1 d . . .
H12A H -1.7940 -0.4390 0.3661 0.047 Uiso 1 1 calc R . .
C13 C -1.6837(4) -0.5798(6) 0.4173(4) 0.0451(14) Uani 1 1 d . . .
H13A H -1.6980 -0.6079 0.4650 0.054 Uiso 1 1 calc R . .
C14 C -1.6065(4) -0.6395(6) 0.4050(4) 0.0469(14) Uani 1 1 d . . .
H14A H -1.5679 -0.7063 0.4449 0.056 Uiso 1 1 calc R . .
C15 C -1.5864(4) -0.5990(5) 0.3324(3) 0.0345(11) Uani 1 1 d . . .
H15A H -1.5360 -0.6422 0.3228 0.041 Uiso 1 1 calc R . .
C16 C -1.6117(3) -0.2543(5) 0.1911(3) 0.0275(10) Uani 1 1 d . . .
C17 C -1.5710(4) -0.1934(5) 0.2763(3) 0.0353(11) Uani 1 1 d . . .
H17A H -1.5538 -0.2481 0.3273 0.042 Uiso 1 1 calc R . .
C18 C -1.5560(4) -0.0491(6) 0.2853(3) 0.0434(13) Uani 1 1 d . . .
H18A H -1.5291 -0.0091 0.3421 0.052 Uiso 1 1 calc R . .
C19 C -1.5810(4) 0.0315(6) 0.2105(4) 0.0465(13) Uani 1 1 d . . .
H19A H -1.5708 0.1264 0.2168 0.056 Uiso 1 1 calc R . .
C20 C -1.6214(4) -0.0267(8) 0.1252(3) 0.0438(11) Uani 1 1 d . . .
H20A H -1.6386 0.0290 0.0746 0.053 Uiso 1 1 calc R . .
C21 C -1.6359(4) -0.1676(5) 0.1159(3) 0.0343(11) Uani 1 1 d . . .
H21A H -1.6622 -0.2060 0.0586 0.041 Uiso 1 1 calc R . .
C22 C -1.1993(4) -0.6395(6) 0.1440(4) 0.0436(14) Uani 1 1 d . . .
H22A H -1.2193 -0.6487 0.0804 0.065 Uiso 1 1 calc R . .
H22B H -1.1930 -0.7294 0.1706 0.065 Uiso 1 1 calc R . .
H22C H -1.1371 -0.5927 0.1700 0.065 Uiso 1 1 calc R . .
C23 C -1.2764(3) -0.5560(5) 0.1618(3) 0.0280(11) Uani 1 1 d . . .
H23A H -1.2815 -0.4647 0.1344 0.034 Uiso 1 1 calc R . .
C24 C -1.2501(3) -0.5364(8) 0.2613(3) 0.0303(9) Uani 1 1 d . . .
H24A H -1.2456 -0.6297 0.2859 0.036 Uiso 1 1 calc R . .
C25 C -1.1530(4) -0.4704(6) 0.3155(3) 0.0416(13) Uani 1 1 d . . .
C26 C -1.1002(4) -0.5080(8) 0.4049(4) 0.060(2) Uani 1 1 d . . .
H26A H -1.1237 -0.5789 0.4291 0.072 Uiso 1 1 calc R . .
C27 C -1.0140(5) -0.4426(12) 0.4584(5) 0.094(3) Uani 1 1 d . . .
H27A H -0.9819 -0.4669 0.5187 0.113 Uiso 1 1 calc R . .
C28 C -0.9760(5) -0.3450(10) 0.4249(6) 0.083(3) Uani 1 1 d . . .
H28A H -0.9159 -0.3052 0.4612 0.100 Uiso 1 1 calc R . .
C29 C -1.0250(5) -0.3024(9) 0.3364(6) 0.079(3) Uani 1 1 d . . .
H29A H -0.9994 -0.2324 0.3136 0.095 Uiso 1 1 calc R . .
C30 C -1.1147(4) -0.3671(7) 0.2815(4) 0.0517(15) Uani 1 1 d . . .
H30A H -1.1482 -0.3397 0.2220 0.062 Uiso 1 1 calc R . .
C31 C -1.3228(3) -0.2711(5) 0.2907(3) 0.0307(10) Uani 1 1 d . . .
C32 C -1.2509(4) -0.2171(6) 0.3692(3) 0.0397(12) Uani 1 1 d . . .
H32A H -1.2194 -0.2748 0.4183 0.048 Uiso 1 1 calc R . .
C33 C -1.2253(4) -0.0788(6) 0.3756(4) 0.0518(16) Uani 1 1 d . . .
H33A H -1.1784 -0.0436 0.4292 0.062 Uiso 1 1 calc R . .
C34 C -1.2698(5) 0.0066(6) 0.3021(4) 0.0553(17) Uani 1 1 d . . .
H34A H -1.2512 0.0988 0.3055 0.066 Uiso 1 1 calc R . .
C35 C -1.3420(4) -0.0444(8) 0.2233(4) 0.0441(12) Uani 1 1 d . . .
H35A H -1.3723 0.0133 0.1739 0.053 Uiso 1 1 calc R . .
C36 C -1.3689(4) -0.1815(5) 0.2185(3) 0.0333(11) Uani 1 1 d . . .
H36A H -1.4187 -0.2148 0.1660 0.040 Uiso 1 1 calc R . .
C37 C -1.3423(3) -0.5154(7) 0.3853(3) 0.0329(11) Uani 1 1 d . . .
C38 C -1.3330(4) -0.6564(6) 0.4007(3) 0.0400(13) Uani 1 1 d . . .
H38A H -1.3313 -0.7146 0.3561 0.048 Uiso 1 1 calc R . .
C39 C -1.3261(4) -0.7123(7) 0.4809(4) 0.0497(15) Uani 1 1 d . . .
H39A H -1.3195 -0.8072 0.4900 0.060 Uiso 1 1 calc R . .
C40 C -1.3291(5) -0.6269(7) 0.5477(4) 0.0592(19) Uani 1 1 d . . .
H40A H -1.3221 -0.6635 0.6026 0.071 Uiso 1 1 calc R . .
C41 C -1.3425(5) -0.4882(7) 0.5319(4) 0.059(2) Uani 1 1 d . . .
H41A H -1.3469 -0.4309 0.5757 0.071 Uiso 1 1 calc R . .
C42 C -1.3496(4) -0.4314(6) 0.4510(3) 0.0434(13) Uani 1 1 d . . .
H42A H -1.3592 -0.3370 0.4411 0.052 Uiso 1 1 calc R . .
C43 C -0.9482(7) 0.2496(10) 0.3574(6) 0.090(2) Uiso 1 1 d . . .
C44 C -0.8959(16) 0.137(2) 0.3342(14) 0.095(6) Uiso 0.50 1 d P . .
C44A C -0.9493(17) 0.114(2) 0.3201(15) 0.100(6) Uiso 0.50 1 d P . .
C46 C -0.9115(10) -0.011(2) 0.2143(9) 0.165(5) Uiso 1 1 d . . .
C47 C -0.8442(8) 0.0071(14) 0.1724(7) 0.141(4) Uiso 1 1 d . . .
H47A H -0.8205 -0.0813 0.1636 0.212 Uiso 1 1 calc R . .
H47B H -0.7897 0.0629 0.2104 0.212 Uiso 1 1 calc R . .
H47C H -0.8775 0.0520 0.1154 0.212 Uiso 1 1 calc R . .
H1RU H -1.477(3) -0.667(4) 0.221(3) 0.014(10) Uiso 1 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
Ru1 N1 2.168(4) . ?
Ru1 N2 2.184(4) . ?
Ru1 P2 2.2138(15) . ?
Ru1 P1 2.2160(12) . ?
Ru1 Cl1 2.5904(12) . ?
P1 C16 1.831(5) . ?
P1 C10 1.836(4) . ?
P1 C3 1.886(5) . ?
P2 C31 1.832(5) . ?
P2 C37 1.848(5) . ?
P2 C24 1.895(5) . ?
N1 C2 1.468(5) . ?
N2 C23 1.493(5) . ?
O1 O1A 0.790(14) . ?
O1 C44 1.17(2) . ?
O1 C44A 1.41(2) . ?
O1 C46 1.46(2) . ?
O1A C44A 1.38(2) . ?
O1A C46 1.47(2) . ?
O1A C44 1.55(3) . ?
C1 C2 1.523(7) . ?
C2 C3 1.530(6) . ?
C3 C4 1.514(6) . ?
C4 C5 1.389(7) . ?
C4 C9 1.393(6) . ?
C5 C6 1.381(7) . ?
C6 C7 1.391(9) . ?
C7 C8 1.363(8) . ?
C8 C9 1.381(7) . ?
C10 C15 1.385(7) . ?
C10 C11 1.395(7) . ?
C11 C12 1.395(7) . ?
C12 C13 1.395(7) . ?
C13 C14 1.378(8) . ?
C14 C15 1.396(7) . ?
C16 C17 1.398(7) . ?
C16 C21 1.407(6) . ?
C17 C18 1.414(8) . ?
C18 C19 1.366(8) . ?
C19 C20 1.390(8) . ?
C20 C21 1.380(9) . ?
C22 C23 1.531(6) . ?
C23 C24 1.519(5) . ?
C24 C25 1.494(7) . ?
C25 C30 1.378(9) . ?
C25 C26 1.392(7) . ?
C26 C27 1.375(10) . ?
C27 C28 1.332(13) . ?
C28 C29 1.386(11) . ?
C29 C30 1.414(9) . ?
C31 C32 1.391(7) . ?
C31 C36 1.396(7) . ?
C32 C33 1.385(8) . ?
C33 C34 1.382(8) . ?
C34 C35 1.384(8) . ?
C35 C36 1.380(9) . ?
C37 C38 1.385(8) . ?
C37 C42 1.386(7) . ?
C38 C39 1.382(7) . ?
C39 C40 1.385(9) . ?
C40 C41 1.367(9) . ?
C41 C42 1.395(7) . ?
C43 C44A 1.44(2) . ?
C43 C44 1.48(2) . ?
C44 C44A 0.77(3) . ?
C46 C47 1.442(15) . ?
