data_2007029
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  264
_journal_page_last  266
_publ_section_title
;
(2R,3R)-2,3-Dibenzyloxy-1,4-bis(diphenylphosphino)butane
;
loop_
_publ_author_name
  'Matos Beja, A.'
  'Paix\~ao, J. A.'
  'Ramos Silva, M.'
  'Alte da Veiga, L.'
  "Gonsalves, A. M. A. D'A. Rocha"
  'Pereira, M. M.'
  'Serra, M. Elisa Silva'
_chemical_formula_moiety  'C42 H40 O2 P2'
_chemical_formula_sum  'C42 H40 O2 P2'
_chemical_formula_weight  638.68
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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'
_cell_length_a  9.545(2)
_cell_length_b  16.271(4)
_cell_length_c  22.797(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3540.5(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.198
_diffrn_ambient_temperature  293(2)
_refine_ls_wR_factor_obs  .0741
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  .08615(8)  .59740(5)  .44117(3)  .0522(2) Uani d . 1 . . P
  P2  .34649(9)  .53118(5)  .17778(3)  .0530(2) Uani d . 1 . . P
  O1  .27914(19)  .46123(11)  .37729(8)  .0519(5) Uani d . 1 . . O
  O2  .06391(19)  .52025(11)  .25202(9)  .0545(5) Uani d . 1 . . O
  C1  .1573(3)  .58659(16)  .36621(11)  .0490(7) Uani d . 1 . . C
  H1A  .0980  .6170  .3393  .059 Uiso calc R 1 . . H
  H1B  .2499  .6111  .3650  .059 Uiso calc R 1 . . H
  C2  .1674(3)  .49796(15)  .34536(11)  .0455(7) Uani d . 1 . . C
  H2  .0802  .4696  .3556  .055 Uiso calc R 1 . . H
  C3  .1892(3)  .49087(16)  .27903(12)  .0468(7) Uani d . 1 . . C
  H3  .2022  .4329  .2688  .056 Uiso calc R 1 . . H
  C4  .3150(3)  .53961(17)  .25738(12)  .0507(7) Uani d . 1 . . C
  H4A  .3979  .5207  .2780  .061 Uiso calc R 1 . . H
  H4B  .3013  .5971  .2672  .061 Uiso calc R 1 . . H
  C5  .2755(4)  .37448(19)  .38004(17)  .0915(13) Uani d . 1 . . C
  H5A  .3179  .3517  .3450  .110 Uiso calc R 1 . . H
  H5B  .1790  .3559  .3818  .110 Uiso calc R 1 . . H
  C6  -.0050(3)  .46144(19)  .21497(14)  .0630(9) Uani d . 1 . . C
  H6A  .0601  .4438  .1848  .076 Uiso calc R 1 . . H
  H6B  -.0831  .4882  .1956  .076 Uiso calc R 1 . . H
  C7  .0594(3)  .70870(18)  .44423(12)  .0512(7) Uani d . 1 . . C
  C8  -.0435(4)  .7421(2)  .47973(15)  .0715(10) Uani d . 1 . . C
  H8  -.1053  .7075  .4993  .086 Uiso calc R 1 . . H
  C9  -.0556(4)  .8262(2)  .48649(17)  .0832(11) Uani d . 1 . . C
  H9  -.1260  .8475  .5102  .100 Uiso calc R 1 . . H
  C10  .0345(4)  .8780(2)  .45885(18)  .0779(11) Uani d . 1 . . C
  H10  .0260  .9345  .4639  .094 Uiso calc R 1 . . H
  C11  .1365(4)  .8473(2)  .42400(16)  .0784(10) Uani d . 1 . . C
  H11  .1977  .8828  .4049  .094 Uiso calc R 1 . . H
  C12  .1502(4)  .76307(19)  .41660(14)  .0672(9) Uani d . 1 . . C
  H12  .2212  .7427  .3928  .081 Uiso calc R 1 . . H
  C13  -.0928(3)  .56017(18)  .42853(14)  .0577(8) Uani d . 1 . . C
  C14  -.1370(4)  .4915(2)  .45833(15)  .0835(11) Uani d . 1 . . C
  H14  -.0773  .4659  .4849  .100 Uiso calc R 1 . . H
  C15  -.2730(6)  .4596(3)  .4488(2)  .1155(19) Uani d . 1 . . C
  H15  -.3039  .4134  .4690  .139 Uiso calc R 1 . . H
  C16  -.3571(6)  .4980(4)  .4095(3)  .127(2) Uani d . 1 . . C
  H16  -.4466  .4772  .4031  .153 Uiso calc R 1 . . H
  C17  -.3167(4)  .5646(3)  .3795(2)  .1067(16) Uani d . 1 . . C
  H17  -.3766  .5892  .3526  .128 Uiso calc R 1 . . H
  C18  -.1842(3)  .5961(2)  .38924(17)  .0777(10) Uani d . 1 . . C
  H18  -.1559  .6427  .3688  .093 Uiso calc R 1 . . H
  C19  .5213(3)  .57807(18)  .17242(13)  .0530(8) Uani d . 1 . . C
  C20  .5709(4)  .6347(2)  .21179(14)  .0729(9) Uani d . 1 . . C
  H20  .5148  .6503  .2432  .087 Uiso calc R 1 . . H
  C21  .7037(4)  .6694(2)  .20565(16)  .0832(11) Uani d . 1 . . C
  H21  .7361  .7072  .2331  .100 Uiso calc R 1 . . H
  C22  .7858(4)  .6475(3)  .15926(17)  .0804(11) Uani d . 1 . . C
  H22  .8748  .6701  .1550  .096 Uiso calc R 1 . . H
  C23  .7368(4)  .5921(2)  .11886(17)  .0789(10) Uani d . 1 . . C
  H23  .7924  .5773  .0871  .095 Uiso calc R 1 . . H
  C24  .6056(4)  .55851(19)  .12518(14)  .0690(9) Uani d . 1 . . C
  H24  .5728  .5218  .0971  .083 Uiso calc R 1 . . H
  C25  .3988(3)  .42344(16)  .17016(12)  .0496(7) Uani d . 1 . . C
  C26  .5050(3)  .3876(2)  .20278(14)  .0648(9) Uani d . 1 . . C
  H26  .5480  .4177  .2324  .078 Uiso calc R 1 . . H
  C27  .5483(4)  .3080(2)  .19207(17)  .0772(10) Uani d . 1 . . C
  H27  .6206  .2853  .2141  .093 Uiso calc R 1 . . H
  C28  .4856(4)  .2630(2)  .14966(19)  .0804(11) Uani d . 1 . . C
  H28  .5147  .2093  .1428  .096 Uiso calc R 1 . . H
  C29  .3801(4)  .2958(2)  .11687(17)  .0786(11) Uani d . 1 . . C
  H29  .3371  .2646  .0878  .094 Uiso calc R 1 . . H
  C30  .3368(4)  .37640(19)  .12719(13)  .0643(8) Uani d . 1 . . C
  H30  .2650  .3987  .1047  .077 Uiso calc R 1 . . H
  C31  -.0582(3)  .38735(18)  .24666(14)  .0541(8) Uani d . 1 . . C
  C32  -.0140(4)  .3095(2)  .23061(16)  .0711(10) Uani d . 1 . . C
  H32  .0499  .3032  .2001  .085 Uiso calc R 1 . . H
  C33  -.0645(5)  .2411(2)  .2598(2)  .0840(12) Uani d . 1 . . C
  H33  -.0356  .1889  .2483  .101 Uiso calc R 1 . . H
  C34  -.1555(5)  .2496(3)  .30470(19)  .0938(13) Uani d . 1 . . C
  H34  -.1885  .2033  .3243  .113 Uiso calc R 1 . . H
  C35  -.1994(4)  .3263(3)  .32158(18)  .0932(12) Uani d . 1 . . C
  H35  -.2611  .3321  .3529  .112 Uiso calc R 1 . . H
  C36  -.1522(4)  .3944(2)  .29220(15)  .0730(9) Uani d . 1 . . C
  H36  -.1841  .4462  .3032  .088 Uiso calc R 1 . . H
  C37  .3527(3)  .34487(18)  .43277(14)  .0601(8) Uani d . 1 . . C
  C38  .3342(4)  .3807(2)  .48647(17)  .0771(10) Uani d . 1 . . C
  H38  .2749  .4257  .4903  .092 Uiso calc R 1 . . H
  C39  .4029(5)  .3505(3)  .53477(17)  .0995(13) Uani d . 1 . . C
  H39  .3901  .3753  .5711  .119 Uiso calc R 1 . . H
  C40  .4893(6)  .2848(3)  .5300(3)  .1212(19) Uani d . 1 . . C
  H40  .5339  .2640  .5631  .145 Uiso calc R 1 . . H
  C41  .5107(5)  .2496(3)  .4771(3)  .1149(17) Uani d . 1 . . C
  H41  .5713  .2051  .4735  .138 Uiso calc R 1 . . H
  C42  .4418(4)  .2801(2)  .42821(18)  .0797(11) Uani d . 1 . . C
  H42  .4567  .2558  .3918  .096 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  .0535(5)  .0559(5)  .0471(4)  .0021(4)  -.0004(4)  .0000(4)
  P2  .0598(5)  .0506(5)  .0487(4)  .0020(4)  -.0016(4)  .0006(4)
  O1  .0495(11)  .0447(11)  .0616(13)  .0016(10)  -.0070(10)  .0057(10)
  O2  .0524(12)  .0436(11)  .0675(12)  .0030(10)  -.0140(11)  -.0001(10)
  C1  .0473(16)  .0494(17)  .0504(16)  -.0007(15)  .0073(14)  -.0003(14)
  C2  .0402(16)  .0428(16)  .0535(17)  -.0068(13)  -.0021(14)  .0009(13)
  C3  .0448(18)  .0418(16)  .0539(17)  .0026(13)  -.0073(14)  -.0009(13)
  C4  .0476(17)  .0481(16)  .0565(17)  -.0015(14)  .0056(14)  -.0057(14)
  C5  .126(3)  .050(2)  .099(3)  .005(2)  -.044(3)  .006(2)
  C6  .059(2)  .062(2)  .068(2)  -.0005(18)  -.0185(17)  -.0007(18)
  C7  .0507(18)  .0596(19)  .0432(16)  .0001(16)  -.0044(16)  -.0073(16)
  C8  .072(2)  .072(2)  .071(2)  -.0036(19)  .0141(19)  -.0131(19)
  C9  .081(3)  .078(3)  .091(3)  .009(2)  .010(2)  -.029(2)
  C10  .093(3)  .053(2)  .089(3)  .002(2)  -.018(2)  -.020(2)
  C11  .085(3)  .064(2)  .086(3)  -.007(2)  .003(2)  -.009(2)
  C12  .068(2)  .059(2)  .075(2)  -.0011(19)  .008(2)  -.0101(17)
  C13  .059(2)  .0517(18)  .063(2)  -.0090(17)  .0167(18)  -.0094(15)
  C14  .104(3)  .081(3)  .065(2)  -.022(2)  .025(2)  -.009(2)
  C15  .144(5)  .099(4)  .104(4)  -.074(4)  .060(3)  -.032(3)
  C16  .082(4)  .131(5)  .169(6)  -.035(3)  .048(4)  -.070(4)
  C17  .059(3)  .089(3)  .172(5)  .002(2)  -.009(3)  -.042(3)
  C18  .055(2)  .061(2)  .117(3)  .0022(19)  -.003(2)  -.017(2)
  C19  .066(2)  .0461(18)  .0467(17)  -.0023(15)  .0052(16)  .0055(15)
  C20  .081(3)  .076(2)  .062(2)  -.015(2)  .016(2)  -.0052(18)
  C21  .091(3)  .093(3)  .065(2)  -.032(2)  .000(2)  .000(2)
  C22  .064(2)  .096(3)  .081(3)  -.014(2)  .006(2)  .026(2)
  C23  .077(3)  .085(3)  .075(3)  .000(2)  .018(2)  .005(2)
  C24  .086(3)  .063(2)  .057(2)  -.0054(19)  .0125(19)  -.0042(16)
  C25  .0584(19)  .0477(17)  .0427(16)  -.0045(15)  .0033(15)  -.0025(14)
  C26  .072(2)  .059(2)  .064(2)  -.0016(18)  -.0092(18)  -.0027(17)
  C27  .077(3)  .059(2)  .095(3)  .010(2)  -.002(2)  .007(2)
  C28  .085(3)  .049(2)  .106(3)  .003(2)  .018(3)  -.010(2)
  C29  .085(3)  .066(2)  .085(3)  -.014(2)  .011(2)  -.027(2)
  C30  .065(2)  .067(2)  .0602(19)  -.0024(18)  .0009(18)  -.0130(17)
  C31  .0494(19)  .052(2)  .0609(19)  -.0067(16)  -.0173(16)  -.0048(16)
  C32  .073(2)  .073(3)  .068(2)  .005(2)  -.0211(19)  -.017(2)
  C33  .108(3)  .058(2)  .087(3)  .002(2)  -.041(3)  -.009(2)
  C34  .125(4)  .071(3)  .086(3)  -.040(3)  -.033(3)  .006(2)
  C35  .099(3)  .100(3)  .081(3)  -.044(3)  .010(2)  -.012(3)
  C36  .067(2)  .063(2)  .089(2)  -.010(2)  .005(2)  -.021(2)
  C37  .062(2)  .0459(17)  .072(2)  -.0082(17)  -.0190(18)  .0084(17)
  C38  .067(2)  .083(3)  .081(3)  -.004(2)  -.005(2)  .007(2)
  C39  .129(4)  .105(3)  .065(2)  -.026(3)  -.008(3)  .012(2)
  C40  .154(5)  .088(4)  .121(4)  -.013(3)  -.072(4)  .031(3)
  C41  .117(4)  .070(3)  .157(5)  .010(3)  -.062(4)  .001(3)
  C42  .091(3)  .052(2)  .097(3)  .003(2)  -.025(2)  -.0047(19)
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 C7 . 1.830(3) yes
  P1 C13 . 1.835(3) yes
  P1 C1 . 1.847(3) yes
  P2 C25 . 1.831(3) yes
  P2 C19 . 1.839(3) yes
  P2 C4 . 1.844(3) yes
  O1 C5 . 1.413(3) yes
  O1 C2 . 1.423(3) yes
  O2 C3 . 1.428(3) yes
  O2 C6 . 1.436(3) yes
  C1 C2 . 1.522(3) yes
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.531(4) yes
  C2 H2 .  .9800 ?
  C3 C4 . 1.521(4) yes
  C3 H3 .  .9800 ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C37 . 1.490(4) ?
  C5 H5A .  .9700 ?
  C5 H5B .  .9700 ?
  C6 C31 . 1.494(4) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 C8 . 1.384(4) ?
  C7 C12 . 1.389(4) ?
  C8 C9 . 1.382(5) ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.359(5) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.352(5) ?
  C10 H10 .  .9300 ?
  C11 H11 .  .9300 ?
  C12 C11 . 1.387(4) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.374(4) ?
  C13 C18 . 1.380(4) ?
  C14 C15 . 1.414(6) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.356(7) ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.337(6) ?
  C16 H16 .  .9300 ?
  C17 C18 . 1.383(5) ?
  C17 H17 .  .9300 ?
  C18 H18 .  .9300 ?
  C19 C20 . 1.371(4) ?
  C19 C24 . 1.381(4) ?
  C20 C21 . 1.395(5) ?
  C20 H20 .  .9300 ?
  C21 C22 . 1.364(5) ?
  C21 H21 .  .9300 ?
  C22 C23 . 1.371(5) ?
  C22 H22 .  .9300 ?
  C23 C24 . 1.374(5) ?
  C23 H23 .  .9300 ?
  C24 H24 .  .9300 ?
  C25 C30 . 1.377(4) ?
  C25 C26 . 1.386(4) ?
  C26 C27 . 1.381(4) ?
  C26 H26 .  .9300 ?
  C27 C28 . 1.352(5) ?
  C27 H27 .  .9300 ?
  C28 C29 . 1.363(5) ?
  C28 H28 .  .9300 ?
  C29 C30 . 1.394(4) ?
  C29 H29 .  .9300 ?
  C30 H30 .  .9300 ?
  C31 C36 . 1.377(4) ?
  C31 C32 . 1.384(4) ?
  C32 C33 . 1.383(5) ?
  C32 H32 .  .9300 ?
  C33 C34 . 1.350(6) ?
  C33 H33 .  .9300 ?
  C34 C35 . 1.371(5) ?
  C34 H34 .  .9300 ?
  C35 C36 . 1.371(5) ?
  C35 H35 .  .9300 ?
  C36 H36 .  .9300 ?
  C37 C42 . 1.359(4) ?
  C37 C38 . 1.367(4) ?
  C38 C39 . 1.373(5) ?
  C38 H38 .  .9300 ?
  C39 C40 . 1.354(6) ?
  C39 H39 .  .9300 ?
  C40 C41 . 1.351(6) ?
  C40 H40 .  .9300 ?
  C41 C42 . 1.386(6) ?
  C41 H41 .  .9300 ?
  C42 H42 .  .9300 ?