#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200952.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_2200952
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o270
_journal_page_last  o271
_publ_section_title
;
(S)-2,2'-Bis[bis(3,5-dimethylphenyl)phosphinoyl]-5,5',6,6',7,7',8,8'-octahydro-
1,1'-binaphthyl
;
loop_
_publ_author_name
  'Guo, Rongwei'
  'Wu, Jing'
  'Kowk, Waihim'
  'Chen, Jian'
  'Choi, Michael C. K.'
  'Zhou, Zhongyuan'
_chemical_formula_moiety  'C52 H56 O2 P2'
_chemical_formula_sum  'C52 H56 O2 P2'
_chemical_formula_iupac  'C52 H56 O2 P2'
_chemical_formula_weight  774.91
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-x+1/2, y+1/2, -z'
  'x+1/2, -y+1/2, -z'
_cell_length_a  13.1983(18)
_cell_length_b  19.015(3)
_cell_length_c  8.8486(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2220.7(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.159
_diffrn_ambient_temperature  294(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  P1  .25399(5)  .04515(3)  .63295(8)  .04504(19) Uani d . 1 . . P
  O1  .37731(12)  .03915(9)  .6105(2)  .0479(5) Uani d . 1 . . O
  C1  .44142(18)  .07676(13)  .7069(3)  .0388(6) Uani d . 1 . . C
  C2  .50291(17)  .03932(12)  .8033(3)  .0357(6) Uani d . 1 . . C
  C3  .57059(17)  .07564(13)  .8971(3)  .0395(6) Uani d . 1 . . C
  C4  .57599(19)  .14848(13)  .8897(3)  .0452(7) Uani d . 1 . . C
  C5  .5118(2)  .18387(14)  .7915(4)  .0551(8) Uani d . 1 . . C
  H5A  .5142  .2327  .7880  .066 Uiso calc R 1 . . H
  C6  .4453(2)  .14923(14)  .7000(4)  .0551(8) Uani d . 1 . . C
  H6A  .4034  .1740  .6343  .066 Uiso calc R 1 . . H
  C7  .6382(2)  .03482(14) 1.0038(3)  .0531(8) Uani d D 1 . . C
  H7A  .5972  .0008 1.0580  .064 Uiso calc R 1 . . H
  H7B  .6877  .0090  .9449  .064 Uiso calc R 1 . . H
  C8  .6920(3)  .07922(18) 1.1146(5)  .0989(14) Uani d D 1 . . C
  H8A  .6475  .0870 1.2002  .119 Uiso calc R 1 . . H
  H8B  .7504  .0533 1.1511  .119 Uiso calc R 1 . . H
  C9  .7263(3)  .14666(16) 1.0607(5)  .1041(15) Uani d D 1 . . C
  H9A  .7535  .1728 1.1456  .125 Uiso calc R 1 . . H
  H9B  .7812  .1391  .9897  .125 Uiso calc R 1 . . H
  C10  .6488(2)  .18970(14)  .9872(4)  .0638(9) Uani d D 1 . . C
  H10A  .6820  .2248  .9250  .077 Uiso calc R 1 . . H
  H10B  .6105  .2143 1.0644  .077 Uiso calc R 1 . . H
  C11  .22009(19)  -.04828(14)  .6221(3)  .0469(6) Uani d . 1 . . C
  C12  .2805(2)  -.09767(14)  .5532(3)  .0517(7) Uani d . 1 . . C
  H12A  .3411  -.0839  .5087  .062 Uiso calc R 1 . . H
  C13  .2518(3)  -.16836(14)  .5493(3)  .0603(8) Uani d . 1 . . C
  C14  .1611(3)  -.18645(16)  .6172(4)  .0699(10) Uani d . 1 . . C
  H14A  .1411  -.2333  .6151  .084 Uiso calc R 1 . . H
  C15  .0987(2)  -.13820(18)  .6881(4)  .0643(9) Uani d . 1 . . C
  C16  .1307(2)  -.06902(16)  .6912(3)  .0565(8) Uani d . 1 . . C
  H16A  .0913  -.0356  .7408  .068 Uiso calc R 1 . . H
  C17  .3180(3)  -.22299(16)  .4754(5)  .0879(12) Uani d . 1 . . C
  H17A  .2862  -.2682  .4833  .132 Uiso calc R 1 . . H
  H17B  .3826  -.2242  .5251  .132 Uiso calc R 1 . . H
  H17C  .3273  -.2113  .3708  .132 Uiso calc R 1 . . H
  C18  .0027(3)  -.1618(2)  .7629(5)  .1041(14) Uani d . 1 . . C
  H18A  -.0060  -.2114  .7477  .156 Uiso calc R 1 . . H
  H18B  -.0537  -.1370  .7199  .156 Uiso calc R 1 . . H
  H18C  .0064  -.1521  .8693  .156 Uiso calc R 1 . . H
  C19  .21828(19)  .07338(12)  .4439(3)  .0438(7) Uani d . 1 . . C
  C20  .1160(2)  .07499(14)  .4076(3)  .0532(8) Uani d . 1 . . C
  H20A  .0688  .0594  .4782  .064 Uiso calc R 1 . . H
  C21  .0828(2)  .09904(15)  .2698(4)  .0612(9) Uani d . 1 . . C
  C22  .1542(2)  .12326(14)  .1666(4)  .0613(9) Uani d . 1 . . C
  H22A  .1326  .1392  .0726  .074 Uiso calc R 1 . . H
  C23  .2572(2)  .12426(13)  .2001(3)  .0537(7) Uani d . 1 . . C
  C24  .2871(2)  .09915(13)  .3400(3)  .0471(7) Uani d . 1 . . C
  H24A  .3556  .0996  .3648  .057 Uiso calc R 1 . . H
  C25  -.0300(2)  .1007(2)  .2327(5)  .0970(14) Uani d . 1 . . C
  H25A  -.0677  .0819  .3162  .146 Uiso calc R 1 . . H
  H25B  -.0426  .0728  .1442  .146 Uiso calc R 1 . . H
  H25C  -.0507  .1483  .2145  .146 Uiso calc R 1 . . H
  C26  .3327(3)  .15355(16)  .0901(4)  .0719(10) Uani d . 1 . . C
  H26A  .3997  .1495  .1316  .108 Uiso calc R 1 . . H
  H26B  .3177  .2022  .0712  .108 Uiso calc R 1 . . H
  H26C  .3291  .1277  -.0030  .108 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  P1  .0420(4)  .0433(3)  .0498(4)  .0021(4)  -.0049(4)  .0002(3)
  O1  .0413(9)  .0471(10)  .0554(12)  .0041(9)  -.0095(9)  -.0049(10)
  C1  .0364(13)  .0346(13)  .0454(16)  -.0021(11)  -.0025(12)  -.0012(12)
  C2  .0340(13)  .0309(12)  .0423(14)  -.0009(11)  .0028(11)  -.0006(11)
  C3  .0340(13)  .0385(13)  .0461(16)  -.0026(11)  .0027(12)  -.0028(12)
  C4  .0400(14)  .0371(14)  .0586(18)  -.0027(12)  .0067(14)  -.0063(14)
  C5  .0606(19)  .0305(14)  .074(2)  -.0027(14)  -.0019(17)  -.0033(14)
  C6  .0556(18)  .0422(16)  .068(2)  .0070(14)  -.0066(16)  .0076(15)
  C7  .0494(17)  .0507(16)  .059(2)  -.0009(14)  -.0105(15)  -.0018(14)
  C8  .110(3)  .084(2)  .103(3)  -.023(2)  -.062(3)  .007(2)
  C9  .093(3)  .073(2)  .146(4)  -.002(2)  -.059(3)  -.036(3)
  C10  .059(2)  .0508(17)  .082(3)  -.0116(16)  -.0077(18)  -.0160(17)
  C11  .0459(14)  .0498(14)  .0448(15)  -.0048(13)  -.0101(12)  .0092(15)
  C12  .0565(19)  .0470(16)  .0516(17)  -.0060(14)  -.0030(14)  .0024(14)
  C13  .077(2)  .0453(15)  .0583(18)  -.0033(18)  -.018(2)  .0002(14)
  C14  .086(3)  .0542(19)  .069(2)  -.0280(19)  -.016(2)  .0134(18)
  C15  .062(2)  .065(2)  .065(2)  -.0183(18)  -.0073(17)  .0180(17)
  C16  .0520(17)  .0593(18)  .058(2)  -.0034(15)  -.0019(15)  .0111(15)
  C17  .120(3)  .0550(19)  .089(3)  .002(2)  -.009(3)  -.0100(19)
  C18  .085(3)  .104(3)  .123(4)  -.036(2)  .022(3)  .015(3)
  C19  .0417(15)  .0309(12)  .0589(17)  .0006(11)  -.0051(13)  .0025(13)
  C20  .0444(16)  .0483(15)  .067(2)  -.0081(13)  -.0099(14)  .0153(15)
  C21  .0536(18)  .0512(17)  .079(2)  -.0046(15)  -.0190(17)  .0127(17)
  C22  .072(2)  .0481(17)  .063(2)  -.0026(15)  -.0194(18)  .0115(15)
  C23  .065(2)  .0373(14)  .0584(18)  .0095(15)  .0057(17)  .0019(12)
  C24  .0421(14)  .0422(14)  .0570(19)  .0055(12)  .0009(13)  -.0004(14)
  C25  .062(2)  .107(3)  .123(4)  -.022(2)  -.043(2)  .040(3)
  C26  .083(2)  .0602(19)  .072(2)  .0107(18)  .015(2)  .0082(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O1 . 1.6437(18) ?
  P1 C19 . 1.819(3) ?
  P1 C11 . 1.834(3) ?
  O1 C1 . 1.398(3) ?
  C1 C2 . 1.376(3) ?
  C1 C6 . 1.380(4) ?
  C2 C3 . 1.402(3) ?
  C2 C2 2_655 1.497(4) ?
  C3 C4 . 1.389(3) ?
  C3 C7 . 1.513(4) ?
  C4 C5 . 1.387(4) ?
  C4 C10 . 1.510(4) ?
  C5 C6 . 1.364(4) ?
  C5 H5A .  .9300 ?
  C6 H6A .  .9300 ?
  C7 C8 . 1.476(3) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C9 . 1.441(3) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.463(3) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 C12 . 1.374(4) ?
  C11 C16 . 1.387(4) ?
  C12 C13 . 1.397(4) ?
  C12 H12A .  .9300 ?
  C13 C14 . 1.383(5) ?
  C13 C17 . 1.506(5) ?
  C14 C15 . 1.384(5) ?
  C14 H14A .  .9300 ?
  C15 C16 . 1.382(4) ?
  C15 C18 . 1.498(5) ?
  C16 H16A .  .9300 ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C17 H17C .  .9600 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 C24 . 1.382(4) ?
  C19 C20 . 1.388(4) ?
  C20 C21 . 1.374(4) ?
  C20 H20A .  .9300 ?
  C21 C22 . 1.391(5) ?
  C21 C25 . 1.524(4) ?
  C22 C23 . 1.391(4) ?
  C22 H22A .  .9300 ?
  C23 C24 . 1.384(4) ?
  C23 C26 . 1.500(4) ?
  C24 H24A .  .9300 ?
  C25 H25A .  .9600 ?
  C25 H25B .  .9600 ?
  C25 H25C .  .9600 ?
  C26 H26A .  .9600 ?
  C26 H26B .  .9600 ?
  C26 H26C .  .9600 ?