#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060443.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_4060443
loop_
_publ_author_name
'M. Doux'
'L. Ricard'
'P. Le Floch'
'Y. Jean'
_publ_section_title
;
 On the regioselectivity of the addition of O2 on SPS-based Rh(I) and
 Ir(I) complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0492045
_journal_year                    2005
_chemical_formula_moiety         'C41 H57 Li N2 O P2'
_chemical_formula_sum            'C41 H57 Li N2 O P2'
_chemical_formula_weight         662.77
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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                   18.489(4)
_cell_length_b                   18.933(4)
_cell_length_c                   22.152(4)
_cell_measurement_temperature    123(2)
_cell_volume                     7754(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.135
_cod_database_code               4060443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
P1 P 0.24276(3) 0.20789(3) 0.32321(2) 0.01957(13) Uani 1 1 d . . .
P2 P 0.18233(3) 0.16815(3) 0.40379(2) 0.01783(12) Uani 1 1 d . . .
N1 N 0.32096(9) 0.16706(9) 0.33633(7) 0.0209(4) Uani 1 1 d . . .
N2 N 0.21088(9) 0.09005(9) 0.41931(7) 0.0199(4) Uani 1 1 d . . .
Li1 Li 0.30424(19) 0.07656(19) 0.37771(16) 0.0269(8) Uani 1 1 d . . .
O1 O 0.35184(8) -0.01147(8) 0.36151(6) 0.0273(3) Uani 1 1 d . . .
C1 C 0.08505(11) 0.17301(11) 0.39306(10) 0.0247(4) Uani 1 1 d . . .
H1A H 0.0713 0.1446 0.3579 0.037 Uiso 1 1 calc R . .
H1B H 0.0708 0.2223 0.3864 0.037 Uiso 1 1 calc R . .
H1C H 0.0605 0.1548 0.4291 0.037 Uiso 1 1 calc R . .
C2 C 0.19286(11) 0.15160(11) 0.26919(9) 0.0220(4) Uani 1 1 d . . .
C3 C 0.12587(11) 0.17483(12) 0.24723(9) 0.0261(4) Uani 1 1 d . . .
H3 H 0.1068 0.2187 0.2607 0.031 Uiso 1 1 calc R . .
C4 C 0.08692(12) 0.13467(12) 0.20610(10) 0.0290(5) Uani 1 1 d . . .
H4 H 0.0411 0.1506 0.1922 0.035 Uiso 1 1 calc R . .
C5 C 0.11481(12) 0.07163(13) 0.18549(10) 0.0317(5) Uani 1 1 d . . .
H5 H 0.0883 0.0441 0.1573 0.038 Uiso 1 1 calc R . .
C6 C 0.18163(13) 0.04834(13) 0.20591(10) 0.0324(5) Uani 1 1 d . . .
H6 H 0.2010 0.0051 0.1914 0.039 Uiso 1 1 calc R . .
C7 C 0.22022(12) 0.08826(12) 0.24754(9) 0.0270(5) Uani 1 1 d . . .
H7 H 0.2659 0.0720 0.2614 0.032 Uiso 1 1 calc R . .
C8 C 0.19654(10) 0.23433(10) 0.46291(9) 0.0207(4) Uani 1 1 d . . .
C9 C 0.15428(11) 0.23286(11) 0.51504(9) 0.0258(4) Uani 1 1 d . . .
H9 H 0.1167 0.1989 0.5186 0.031 Uiso 1 1 calc R . .
C10 C 0.16629(13) 0.28025(12) 0.56174(10) 0.0309(5) Uani 1 1 d . . .
H10 H 0.1373 0.2785 0.5971 0.037 Uiso 1 1 calc R . .
C11 C 0.22081(12) 0.33015(12) 0.55663(10) 0.0318(5) Uani 1 1 d . . .
H11 H 0.2293 0.3626 0.5886 0.038 Uiso 1 1 calc R . .
C12 C 0.26287(12) 0.33279(12) 0.50497(10) 0.0309(5) Uani 1 1 d . . .
H12 H 0.2997 0.3675 0.5013 0.037 Uiso 1 1 calc R . .
C13 C 0.25132(11) 0.28479(11) 0.45837(9) 0.0246(4) Uani 1 1 d . . .
H13 H 0.2808 0.2864 0.4233 0.029 Uiso 1 1 calc R . .
C14 C 0.38299(10) 0.21094(11) 0.33259(9) 0.0203(4) Uani 1 1 d . . .
C15 C 0.40510(11) 0.24260(11) 0.27759(9) 0.0247(4) Uani 1 1 d . . .
C16 C 0.46621(12) 0.28578(12) 0.27684(11) 0.0315(5) Uani 1 1 d . . .
H16 H 0.4806 0.3071 0.2399 0.038 Uiso 1 1 calc R . .
C17 C 0.50617(12) 0.29828(12) 0.32810(11) 0.0326(5) Uani 1 1 d . . .
H17 H 0.5469 0.3288 0.3268 0.039 Uiso 1 1 calc R . .
C18 C 0.48642(11) 0.26595(12) 0.38135(10) 0.0280(5) Uani 1 1 d . . .
H18 H 0.5144 0.2741 0.4167 0.034 Uiso 1 1 calc R . .
C19 C 0.42623(10) 0.22141(11) 0.38465(9) 0.0221(4) Uani 1 1 d . . .
C20 C 0.36662(13) 0.22590(13) 0.21853(9) 0.0322(5) Uani 1 1 d . . .
H20 H 0.3141 0.2182 0.2271 0.039 Uiso 1 1 calc R . .
C21 C 0.39710(17) 0.16020(18) 0.19059(15) 0.0641(9) Uani 1 1 d . . .
H21A H 0.4480 0.1680 0.1801 0.096 Uiso 1 1 calc R . .
H21B H 0.3697 0.1485 0.1541 0.096 Uiso 1 1 calc R . .
H21C H 0.3936 0.1211 0.2194 0.096 Uiso 1 1 calc R . .
C22 C 0.3740(3) 0.2853(2) 0.17182(15) 0.0915(14) Uani 1 1 d . . .
H22A H 0.4253 0.2931 0.1629 0.137 Uiso 1 1 calc R . .
H22B H 0.3529 0.3288 0.1880 0.137 Uiso 1 1 calc R . .
H22C H 0.3486 0.2719 0.1347 0.137 Uiso 1 1 calc R . .
C23 C 0.41194(11) 0.18132(12) 0.44299(9) 0.0261(5) Uani 1 1 d . . .
H23 H 0.3594 0.1688 0.4441 0.031 Uiso 1 1 calc R . .
C24 C 0.42959(14) 0.22228(15) 0.50053(10) 0.0404(6) Uani 1 1 d . . .
H24A H 0.4821 0.2279 0.5040 0.061 Uiso 1 1 calc R . .
H24B H 0.4113 0.1963 0.5356 0.061 Uiso 1 1 calc R . .
H24C H 0.4066 0.2689 0.4989 0.061 Uiso 1 1 calc R . .
C25 C 0.45556(12) 0.11211(12) 0.44169(10) 0.0321(5) Uani 1 1 d . . .
H25A H 0.4425 0.0849 0.4056 0.048 Uiso 1 1 calc R . .
H25B H 0.4446 0.0843 0.4779 0.048 Uiso 1 1 calc R . .
H25C H 0.5074 0.1230 0.4407 0.048 Uiso 1 1 calc R . .
C26 C 0.16753(11) 0.04203(10) 0.45391(9) 0.0214(4) Uani 1 1 d . . .
C27 C 0.17607(11) 0.03771(11) 0.51752(9) 0.0250(4) Uani 1 1 d . . .
C28 C 0.13302(12) -0.00979(12) 0.54989(10) 0.0319(5) Uani 1 1 d . . .
H28 H 0.1382 -0.0125 0.5925 0.038 Uiso 1 1 calc R . .
C29 C 0.08344(12) -0.05260(12) 0.52172(11) 0.0342(5) Uani 1 1 d . . .
H29 H 0.0540 -0.0836 0.5448 0.041 Uiso 1 1 calc R . .
C30 C 0.07674(12) -0.05031(12) 0.45996(11) 0.0319(5) Uani 1 1 d . . .
H30 H 0.0433 -0.0810 0.4406 0.038 Uiso 1 1 calc R . .
C31 C 0.11818(11) -0.00363(11) 0.42485(10) 0.0238(4) Uani 1 1 d . . .
C32 C 0.11138(12) -0.00662(11) 0.35667(10) 0.0272(5) Uani 1 1 d . . .
H32 H 0.1355 0.0364 0.3398 0.033 Uiso 1 1 calc R . .
C33 C 0.15189(13) -0.07166(13) 0.33241(11) 0.0358(5) Uani 1 1 d . . .
H33A H 0.2032 -0.0681 0.3430 0.054 Uiso 1 1 calc R . .
H33B H 0.1469 -0.0737 0.2884 0.054 Uiso 1 1 calc R . .
H33C H 0.1314 -0.1145 0.3503 0.054 Uiso 1 1 calc R . .
C34 C 0.03267(13) -0.00675(13) 0.33437(11) 0.0356(5) Uani 1 1 d . . .
H34A H 0.0088 -0.0503 0.3475 0.053 Uiso 1 1 calc R . .
H34B H 0.0320 -0.0041 0.2902 0.053 Uiso 1 1 calc R . .
H34C H 0.0071 0.0341 0.3512 0.053 Uiso 1 1 calc R . .
C35 C 0.23393(12) 0.08032(12) 0.54958(9) 0.0297(5) Uani 1 1 d . . .
H35 H 0.2419 0.1245 0.5257 0.036 Uiso 1 1 calc R . .
C36 C 0.21165(16) 0.10218(16) 0.61347(11) 0.0456(7) Uani 1 1 d . . .
H36A H 0.1645 0.1257 0.6121 0.068 Uiso 1 1 calc R . .
H36B H 0.2478 0.1347 0.6301 0.068 Uiso 1 1 calc R . .
H36C H 0.2084 0.0602 0.6392 0.068 Uiso 1 1 calc R . .
C37 C 0.30578(13) 0.03921(13) 0.55045(11) 0.0360(5) Uani 1 1 d . . .
H37A H 0.2990 -0.0057 0.5718 0.054 Uiso 1 1 calc R . .
H37B H 0.3427 0.0673 0.5712 0.054 Uiso 1 1 calc R . .
H37C H 0.3214 0.0299 0.5089 0.054 Uiso 1 1 calc R . .
C38 C 0.39884(13) -0.01914(14) 0.31044(11) 0.0372(6) Uani 1 1 d . . .
H38A H 0.4463 -0.0372 0.3243 0.045 Uiso 1 1 calc R . .
H38B H 0.4069 0.0278 0.2920 0.045 Uiso 1 1 calc R . .
C39 C 0.36902(17) -0.06845(18) 0.26336(13) 0.0594(8) Uani 1 1 d . . .
H39A H 0.3691 -0.1168 0.2791 0.089 Uiso 1 1 calc R . .
H39B H 0.3992 -0.0661 0.2270 0.089 Uiso 1 1 calc R . .
H39C H 0.3194 -0.0545 0.2533 0.089 Uiso 1 1 calc R . .
C40 C 0.34282(13) -0.07431(12) 0.39788(11) 0.0345(5) Uani 1 1 d . . .
H40A H 0.3275 -0.1137 0.3714 0.041 Uiso 1 1 calc R . .
H40B H 0.3037 -0.0660 0.4275 0.041 Uiso 1 1 calc R . .
C41 C 0.40987(16) -0.09595(16) 0.43109(15) 0.0562(8) Uani 1 1 d . . .
H41A H 0.4466 -0.1116 0.4021 0.084 Uiso 1 1 calc R . .
H41B H 0.3984 -0.1348 0.4588 0.084 Uiso 1 1 calc R . .
H41C H 0.4285 -0.0557 0.4541 0.084 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
P1 N1 1.6650(17) . ?
P1 C2 1.849(2) . ?
P1 P2 2.2365(8) . ?
P2 N2 1.6073(17) . ?
P2 C1 1.817(2) . ?
P2 C8 1.831(2) . ?
N1 C14 1.419(3) . ?
N1 Li1 1.968(4) . ?
N2 C26 1.434(3) . ?
N2 Li1 1.973(4) . ?
Li1 O1 1.919(4) . ?
O1 C38 1.434(3) . ?
O1 C40 1.446(3) . ?
C2 C7 1.387(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.390(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.396(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.392(3) . ?
C14 C19 1.417(3) . ?
C14 C15 1.418(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.522(3) . ?
C16 C17 1.375(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.398(3) . ?
C19 C23 1.522(3) . ?
C20 C21 1.499(4) . ?
C20 C22 1.534(4) . ?
C23 C24 1.527(3) . ?
C23 C25 1.539(3) . ?
C26 C31 1.412(3) . ?
C26 C27 1.420(3) . ?
C27 C28 1.399(3) . ?
C27 C35 1.516(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.374(3) . ?
C30 C31 1.405(3) . ?
C31 C32 1.517(3) . ?
C32 C34 1.537(3) . ?
C32 C33 1.538(3) . ?
C35 C36 1.531(3) . ?
C35 C37 1.540(3) . ?
C38 C39 1.504(4) . ?
C40 C41 1.499(3) . ?
