#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008298.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_2008298
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  450
_journal_page_last  452
_publ_section_title
;
(+-)-6,6'-Dinitro-1,1'-binaphthyl 2,2'-diacetate
;
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_[local]_cod_cif_authors_sg_H-M  'I a'
loop_
_publ_author_name
  'Meetsma, Auke'
  'Keller, Erik'
  'Feringa, Ben L.'
_chemical_formula_moiety  'C24 H16 N2 O8'
_chemical_formula_sum  'C24 H16 N2 O8'
_chemical_formula_weight  460.40
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2+x,-y,z
  1/2+x,1/2+y,1/2+z
  x,1/2-y,1/2+z
_cell_length_a  7.5060(10)
_cell_length_b  29.143(2)
_cell_length_c  9.8320(10)
_cell_angle_alpha  90
_cell_angle_beta  99.040(10)
_cell_angle_gamma  90
_cell_volume  2124.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  130
_exptl_crystal_density_diffrn  1.440
_diffrn_ambient_temperature  130
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  O1 .77772(18) .10867(4) .98581(13) .0233(4) Uani 1.000
  O2 .37187(17) .12749(4) .81868(14) .0245(4) Uani 1.000
  O3 .6869(2) -.09097(5) .37833(17) .0375(5) Uani 1.000
  O4 .5428(3) -.04402(6) .23338(16) .0620(7) Uani 1.000
  O5 1.1620(4) .22331(7) .3454(3) .0774(9) Uani 1.000
  O6 1.0103(3) .28357(7) .3803(2) .0588(7) Uani 1.000
  O7 .5903(2) .07331(5) 1.10919(15) .0367(5) Uani 1.000
  O8 .4260(2) .17496(5) 1.00062(16) .0334(4) Uani 1.000
  N1 .6229(3) -.05334(6) .34759(17) .0315(5) Uani 1.000
  N2 1.0463(3) .24333(7) .3977(2) .0447(7) Uani 1.000
  C1 .7531(2) .07403(6) .88593(18) .0198(5) Uani 1.000
  C2 .8113(3) .02909(6) .92360(18) .0225(5) Uani 1.000
  C3 .7998(3) -.00406(6) .82547(19) .0227(5) Uani 1.000
  C4 .7273(2) .00611(6) .68678(18) .0188(5) Uani 1.000
  C5 .7081(3) -.02845(6) .58523(19) .0211(5) Uani 1.000
  C6 .6409(3) -.01694(6) .45222(19) .0221(5) Uani 1.000
  C7 .5906(3) .02787(6) .41170(19) .0232(5) Uani 1.000
  C8 .6070(3) .06152(6) .50857(18) .0209(5) Uani 1.000
  C9 .6747(2) .05193(6) .64929(17) .0178(5) Uani 1.000
  C10 .6886(2) .08669(6) .75296(18) .0175(5) Uani 1.000
  C11 .6379(3) .13514(6) .71595(18) .0191(5) Uani 1.000
  C12 .7453(3) .16243(6) .63961(18) .0212(5) Uani 1.000
  C13 .9095(3) .14608(6) .60311(19) .0236(5) Uani 1.000
  C14 1.0077(3) .17260(7) .5264(2) .0287(6) Uani 1.000
  C15 .9435(3) .21601(7) .4849(2) .0331(6) Uani 1.000
  C16 .7892(3) .23405(7) .5185(2) .0323(6) Uani 1.000
  C17 .6867(3) .20746(6) .5983(2) .0265(5) Uani 1.000
  C18 .5257(3) .22504(7) .6366(2) .0325(6) Uani 1.000
  C19 .4282(3) .19920(7) .7129(2) .0300(6) Uani 1.000
  C20 .4850(3) .15441(6) .75050(19) .0225(5) Uani 1.000
  C21 .6978(3) .10294(7) 1.10057(19) .0279(6) Uani 1.000
  C22 .7628(4) .13839(9) 1.2057(2) .0409(7) Uani 1.000
  C23 .3422(3) .14375(6) .9444(2) .0265(6) Uani 1.000
  C24 .1975(4) .11749(9) .9968(3) .0423(8) Uani 1.000
  H2 .864(3) .0228(7) 1.010(2) .018(5) Uiso 1.000
  H3 .844(3) -.0344(8) .854(2) .022(5) Uiso 1.000
  H5 .742(3) -.0584(8) .611(2) .014(5) Uiso 1.000
  H7 .539(4) .0344(8) .317(3) .035(6) Uiso 1.000
  H8 .570(3) .0930(8) .485(2) .028(6) Uiso 1.000
  H13 .953(3) .1166(7) .635(2) .012(4) Uiso 1.000
  H14 1.109(3) .1620(7) .503(2) .018(5) Uiso 1.000
  H16 .761(4) .2662(9) .487(3) .043(7) Uiso 1.000
  H18 .488(3) .2557(8) .605(2) .029(6) Uiso 1.000
  H19 .325(4) .2093(9) .745(3) .038(7) Uiso 1.000
  H22 .702(6) .1410(12) 1.280(4) .078(11) Uiso 1.000
  H22' .737(7) .1682(18) 1.161(6) .117(16) Uiso 1.000
  H22" .882(8) .1449(16) 1.211(5) .112(16) Uiso 1.000
  H24 .170(6) .1277(14) 1.087(4) .090(12) Uiso 1.000
  H24' .222(5) .0897(13) 1.010(4) .063(9) Uiso 1.000
  H24" .087(9) .1169(18) .930(6) .14(2) Uiso 1.000
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
  O1 .0300(7) .0229(6) .0169(6) -.0021(5) .0038(5) -.0030(5)
  O2 .0239(7) .0217(6) .0297(7) -.0021(5) .0096(6) -.0050(5)
  O3 .0514(10) .0226(7) .0374(8) -.0005(7) .0033(8) -.0083(6)
  O4 .1072(18) .0440(10) .0252(8) .0133(11) -.0197(10) -.0112(7)
  O5 .0953(19) .0677(13) .0847(16) -.0203(13) .0625(16) .0101(12)
  O6 .0617(13) .0513(11) .0614(12) -.0198(10) .0030(10) .0309(9)
  O7 .0482(9) .0368(8) .0285(7) -.0022(7) .0166(7) .0041(6)
  O8 .0410(9) .0268(7) .0332(7) -.0036(6) .0084(7) -.0073(6)
  N1 .0423(10) .0268(9) .0251(8) -.0033(8) .0040(8) -.0056(7)
  N2 .0526(12) .0462(12) .0359(10) -.0264(10) .0087(10) .0087(9)
  C1 .0206(8) .0205(8) .0190(8) -.0027(7) .0049(7) -.0017(7)
  C2 .0256(10) .0249(9) .0159(8) .0012(8) -.0006(7) .0056(7)
  C3 .0266(9) .0179(8) .0237(8) .0032(7) .0039(7) .0025(7)
  C4 .0180(9) .0176(8) .0214(8) -.0014(6) .0050(7) .0024(7)
  C5 .0232(9) .0165(8) .0245(9) -.0005(7) .0064(7) -.0013(7)
  C6 .0232(9) .0208(8) .0225(8) -.0031(7) .0041(8) -.0050(7)
  C7 .0269(10) .0244(9) .0180(8) -.0017(7) .0029(8) -.0003(7)
  C8 .0246(9) .0184(8) .0198(8) .0020(7) .0035(8) .0026(7)
  C9 .0185(8) .0177(8) .0181(8) -.0015(7) .0055(7) .0007(6)
  C10 .0170(8) .0170(8) .0193(8) .0000(6) .0053(7) .0011(6)
  C11 .0240(9) .0165(8) .0166(7) -.0009(7) .0024(7) -.0024(6)
  C12 .0272(9) .0182(8) .0175(8) -.0032(7) .0010(7) -.0014(6)
  C13 .0273(10) .0217(9) .0228(9) -.0026(8) .0067(8) -.0013(7)
  C14 .0306(11) .0336(10) .0231(9) -.0104(9) .0078(8) -.0035(8)
  C15 .0428(13) .0332(10) .0239(10) -.0192(9) .0068(9) .0017(8)
  C16 .0457(13) .0221(9) .0274(10) -.0070(9) .0009(9) .0072(8)
  C17 .0341(10) .0199(9) .0245(9) -.0019(8) .0014(8) .0032(7)
  C18 .0389(12) .0181(9) .0390(11) .0046(9) .0017(10) .0073(8)
  C19 .0293(11) .0239(9) .0367(11) .0066(8) .0051(9) -.0034(9)
  C20 .0252(10) .0199(8) .0226(9) -.0024(7) .0041(8) -.0030(7)
  C21 .0348(11) .0308(10) .0185(9) .0044(9) .0058(8) .0017(8)
  C22 .0520(15) .0454(13) .0249(10) .0026(12) .0045(10) -.0087(10)
  C23 .0261(10) .0241(9) .0314(10) .0022(8) .0106(9) -.0046(8)
  C24 .0407(14) .0399(13) .0523(15) -.0073(11) .0257(13) -.0070(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.400(2) yes
  O1 C21 . . 1.369(2) yes
  O2 C20 . . 1.402(2) yes
  O2 C23 . . 1.374(2) yes
  O3 N1 . . 1.216(2) yes
  O4 N1 . . 1.218(2) yes
  O5 N2 . . 1.224(4) yes
  O6 N2 . . 1.210(3) yes
  O7 C21 . . 1.194(3) yes
  O8 C23 . . 1.191(2) yes
  N1 C6 . . 1.469(2) yes
  N2 C15 . . 1.474(3) yes
  C1 C2 . . 1.412(2) no
  C1 C10 . . 1.371(2) no
  C2 C3 . . 1.358(3) no
  C3 C4 . . 1.418(3) no
  C4 C5 . . 1.410(3) no
  C4 C9 . . 1.424(2) no
  C5 C6 . . 1.367(3) no
  C6 C7 . . 1.400(3) no
  C7 C8 . . 1.359(3) no
  C8 C9 . . 1.425(2) no
  C9 C10 . . 1.429(2) no
  C10 C11 . . 1.492(2) no
  C11 C12 . . 1.427(3) no
  C11 C20 . . 1.368(3) no
  C12 C13 . . 1.419(3) no
  C12 C17 . . 1.423(3) no
  C13 C14 . . 1.373(3) no
  C14 C15 . . 1.392(3) no
  C15 C16 . . 1.359(3) no
  C16 C17 . . 1.413(3) no
  C17 C18 . . 1.417(3) no
  C18 C19 . . 1.356(3) no
  C19 C20 . . 1.405(3) no
  C21 C22 . . 1.488(3) no
  C23 C24 . . 1.485(4) no
  C2 H2 . . .90(2) no
  C3 H3 . . .97(2) no
  C5 H5 . . .93(2) no
  C7 H7 . . .97(3) no
  C8 H8 . . .98(2) no
  C13 H13 . . .95(2) no
  C14 H14 . . .88(2) no
  C16 H16 . . 1.00(3) no
  C18 H18 . . .97(2) no
  C19 H19 . . .93(3) no
  C22 H22 . . .92(4) no
  C22 H22' . . .98(5) no
  C22 H22" . . .91(6) no
  C24 H24 . . .99(4) no
  C24 H24' . . .84(4) no
  C24 H24" . . .97(6) no
_cod_database_code 2008298