#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011911.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_2011911
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  446
_journal_page_last  451
_publ_section_title
;
Packing considerations of bis-dimedone derivatives
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Bolte, Michael'
  'Degen, Alexander'
  'R\"uhl, Stephan'
_chemical_formula_moiety  'C25 H33 N O4'
_chemical_formula_sum  'C25 H33 N O4'
_chemical_formula_weight  411.52
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.2230(10)
_cell_length_b  12.0120(10)
_cell_length_c  20.6610(10)
_cell_angle_alpha  90.00
_cell_angle_beta  101.420(10)
_cell_angle_gamma  90.00
_cell_volume  2243.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.218
_diffrn_ambient_temperature  173(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
  C1  .8657(2)  .53018(17)  .74095(9)  .0231(4) Uani d . 1 . . C
  H1  .9160  .6005  .7590  .028 Uiso calc R 1 . . H
  C11  .8191(2)  .47659(16)  .80095(9)  .0231(4) Uani d . 1 . . C
  C12  .8884(2)  .50323(17)  .86411(10)  .0261(4) Uani d . 1 . . C
  O12 1.00785(16)  .56829(13)  .87822(7)  .0355(4) Uani d . 1 . . O
  H12 1.061(4)  .579(3)  .8393(17)  .099(12) Uiso d . 1 . . H
  C13  .8402(2)  .46069(19)  .92446(10)  .0310(5) Uani d . 1 . . C
  H13A  .8560  .5198  .9585  .037 Uiso calc R 1 . . H
  H13B  .9033  .3966  .9421  .037 Uiso calc R 1 . . H
  C14  .6771(2)  .42407(18)  .91232(10)  .0284(5) Uani d . 1 . . C
  C17  .5740(2)  .5256(2)  .90163(11)  .0376(5) Uani d . 1 . . C
  H17A  .5937  .5729  .9410  .056 Uiso calc R 1 . . H
  H17B  .4708  .5005  .8936  .056 Uiso calc R 1 . . H
  H17C  .5915  .5681  .8634  .056 Uiso calc R 1 . . H
  C18  .6518(3)  .3580(2)  .97282(10)  .0401(6) Uani d . 1 . . C
  H18A  .6696  .4064 1.0118  .060 Uiso calc R 1 . . H
  H18B  .7200  .2946  .9803  .060 Uiso calc R 1 . . H
  H18C  .5496  .3308  .9650  .060 Uiso calc R 1 . . H
  C15  .6493(2)  .34879(17)  .85144(9)  .0267(4) Uani d . 1 . . C
  H15A  .6969  .2759  .8638  .032 Uiso calc R 1 . . H
  H15B  .5415  .3357  .8383  .032 Uiso calc R 1 . . H
  C16  .7044(2)  .39282(17)  .79255(9)  .0234(4) Uani d . 1 . . C
  O16  .65153(15)  .35120(12)  .73719(6)  .0287(3) Uani d . 1 . . O
  C21  .9861(2)  .46661(16)  .71509(9)  .0240(4) Uani d . 1 . . C
  C22  .9634(2)  .37295(17)  .67564(9)  .0235(4) Uani d . 1 . . C
  O22  .83501(15)  .32114(12)  .65923(7)  .0276(3) Uani d . 1 . . O
  H22  .760(4)  .346(3)  .6886(16)  .083(10) Uiso d . 1 . . H
  C23 1.0843(2)  .31913(17)  .64714(10)  .0273(4) Uani d . 1 . . C
  H23A 1.0415  .2902  .6026  .033 Uiso calc R 1 . . H
  H23B 1.1243  .2550  .6752  .033 Uiso calc R 1 . . H
  C24 1.2118(2)  .39863(18)  .64194(10)  .0284(5) Uani d . 1 . . C
  C27 1.3422(2)  .3344(2)  .62404(11)  .0388(6) Uani d . 1 . . C
  H27A 1.3109  .2993  .5807  .058 Uiso calc R 1 . . H
  H27B 1.3751  .2769  .6574  .058 Uiso calc R 1 . . H
  H27C 1.4238  .3859  .6226  .058 Uiso calc R 1 . . H
  C28 1.1606(3)  .4871(2)  .58831(11)  .0406(6) Uani d . 1 . . C
  H28A 1.1298  .4505  .5454  .061 Uiso calc R 1 . . H
  H28B 1.2423  .5384  .5864  .061 Uiso calc R 1 . . H
  H28C 1.0771  .5288  .5990  .061 Uiso calc R 1 . . H
  C25 1.2610(2)  .45332(19)  .70986(10)  .0328(5) Uani d . 1 . . C
  H25A 1.3123  .3968  .7411  .039 Uiso calc R 1 . . H
  H25B 1.3333  .5127  .7062  .039 Uiso calc R 1 . . H
  C26 1.1367(2)  .50313(18)  .73830(10)  .0276(4) Uani d . 1 . . C
  O26 1.17034(16)  .57352(14)  .78376(8)  .0390(4) Uani d . 1 . . O
  C31  .7331(2)  .57102(16)  .68954(9)  .0235(4) Uani d . 1 . . C
  C32  .6268(2)  .63590(17)  .71198(10)  .0261(4) Uani d . 1 . . C
  H32  .6337  .6440  .7582  .031 Uiso calc R 1 . . H
  C33  .5124(2)  .68855(17)  .66985(10)  .0279(4) Uani d . 1 . . C
  H33  .4435  .7321  .6875  .034 Uiso calc R 1 . . H
  C34  .4967(2)  .67821(17)  .60064(10)  .0275(4) Uani d . 1 . . C
  N34  .3856(2)  .73441(17)  .55816(9)  .0375(5) Uani d . 1 . . N
  C341  .2822(3)  .8036(2)  .58426(12)  .0428(6) Uani d . 1 . . C
  H34D  .2188  .8436  .5480  .064 Uiso calc R 1 . . H
  H34E  .3369  .8574  .6156  .064 Uiso calc R 1 . . H
  H34F  .2208  .7568  .6069  .064 Uiso calc R 1 . . H
  C342  .3579(3)  .7116(2)  .48829(11)  .0468(6) Uani d . 1 . . C
  H34A  .2671  .7495  .4667  .070 Uiso calc R 1 . . H
  H34B  .3465  .6311  .4810  .070 Uiso calc R 1 . . H
  H34C  .4412  .7385  .4697  .070 Uiso calc R 1 . . H
  C35  .6014(2)  .61094(17)  .57772(10)  .0281(4) Uani d . 1 . . C
  H35  .5929  .6002  .5316  .034 Uiso calc R 1 . . H
  C36  .7164(2)  .56017(17)  .62113(9)  .0262(4) Uani d . 1 . . C
  H36  .7858  .5167  .6038  .031 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
  C1  .0225(9)  .0233(10)  .0231(9)  -.0021(8)  .0038(7)  -.0009(8)
  C11  .0214(9)  .0245(10)  .0233(9)  .0037(8)  .0041(7)  .0022(8)
  C12  .0231(10)  .0268(11)  .0274(10)  .0036(8)  .0029(8)  -.0025(8)
  O12  .0309(8)  .0436(9)  .0307(8)  -.0093(7)  .0027(6)  -.0081(7)
  C13  .0286(11)  .0396(12)  .0237(10)  .0039(9)  .0024(8)  -.0016(9)
  C14  .0251(10)  .0366(12)  .0242(10)  .0058(9)  .0063(8)  .0008(9)
  C17  .0335(12)  .0441(14)  .0370(12)  .0099(10)  .0112(10)  -.0030(10)
  C18  .0386(13)  .0571(16)  .0268(11)  .0040(11)  .0119(9)  .0052(11)
  C15  .0240(10)  .0298(11)  .0271(10)  .0019(9)  .0066(8)  .0027(8)
  C16  .0198(9)  .0280(10)  .0216(9)  .0054(8)  .0022(7)  .0019(8)
  O16  .0255(7)  .0354(8)  .0243(7)  -.0032(6)  .0025(6)  -.0014(6)
  C21  .0246(10)  .0246(10)  .0225(9)  -.0003(8)  .0044(8)  .0009(8)
  C22  .0238(10)  .0257(10)  .0203(9)  -.0008(8)  .0029(7)  .0042(8)
  O22  .0252(7)  .0315(8)  .0255(7)  -.0057(6)  .0037(6)  -.0019(6)
  C23  .0280(10)  .0260(10)  .0275(10)  -.0002(9)  .0050(8)  -.0031(8)
  C24  .0234(10)  .0350(12)  .0271(10)  -.0004(9)  .0059(8)  -.0035(9)
  C27  .0287(11)  .0516(15)  .0372(12)  -.0019(10)  .0093(9)  -.0129(11)
  C28  .0378(13)  .0475(14)  .0378(12)  -.0048(11)  .0107(10)  .0071(11)
  C25  .0246(10)  .0408(13)  .0326(11)  -.0034(9)  .0048(8)  -.0076(10)
  C26  .0257(10)  .0302(11)  .0266(10)  -.0025(9)  .0044(8)  -.0024(9)
  O26  .0302(8)  .0459(10)  .0409(9)  -.0107(7)  .0072(7)  -.0194(8)
  C31  .0250(10)  .0205(9)  .0250(10)  -.0020(8)  .0049(8)  .0019(8)
  C32  .0288(10)  .0252(10)  .0256(10)  .0001(8)  .0083(8)  -.0007(8)
  C33  .0259(10)  .0284(11)  .0308(11)  .0014(9)  .0085(8)  -.0005(9)
  C34  .0245(10)  .0277(11)  .0296(10)  -.0021(8)  .0033(8)  .0030(9)
  N34  .0312(10)  .0479(12)  .0308(10)  .0097(9)  .0000(8)  .0023(9)
  C341  .0323(12)  .0486(15)  .0446(14)  .0117(11)  .0007(10)  .0053(11)
  C342  .0538(15)  .0460(15)  .0330(13)  .0093(12)  -.0094(11)  .0002(11)
  C35  .0337(11)  .0287(11)  .0214(9)  -.0037(9)  .0044(8)  -.0014(8)
  C36  .0279(10)  .0250(10)  .0264(10)  .0020(8)  .0069(8)  -.0019(8)
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
  C1 C21 . 1.529(3) ?
  C1 C11 . 1.532(3) ?
  C1 C31 . 1.532(3) ?
  C1 H1 . 1.0000 ?
  C11 C12 . 1.373(3) ?
  C11 C16 . 1.445(3) ?
  C12 O12 . 1.335(2) ?
  C12 C13 . 1.494(3) ?
  O12 H12 . 1.03(4) ?
  C13 C14 . 1.540(3) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 C15 . 1.529(3) ?
  C14 C17 . 1.536(3) ?
  C14 C18 . 1.537(3) ?
  C17 H17A .  .9800 ?
  C17 H17B .  .9800 ?
  C17 H17C .  .9800 ?
  C18 H18A .  .9800 ?
  C18 H18B .  .9800 ?
  C18 H18C .  .9800 ?
  C15 C16 . 1.505(3) ?
  C15 H15A .  .9900 ?
  C15 H15B .  .9900 ?
  C16 O16 . 1.255(2) ?
  C21 C22 . 1.381(3) ?
  C21 C26 . 1.445(3) ?
  C22 O22 . 1.321(2) ?
  C22 C23 . 1.507(3) ?
  O22 H22 . 1.05(3) ?
  C23 C24 . 1.535(3) ?
  C23 H23A .  .9900 ?
  C23 H23B .  .9900 ?
  C24 C27 . 1.534(3) ?
  C24 C25 . 1.534(3) ?
  C24 C28 . 1.541(3) ?
  C27 H27A .  .9800 ?
  C27 H27B .  .9800 ?
  C27 H27C .  .9800 ?
  C28 H28A .  .9800 ?
  C28 H28B .  .9800 ?
  C28 H28C .  .9800 ?
  C25 C26 . 1.511(3) ?
  C25 H25A .  .9900 ?
  C25 H25B .  .9900 ?
  C26 O26 . 1.256(2) ?
  C31 C36 . 1.397(3) ?
  C31 C32 . 1.402(3) ?
  C32 C33 . 1.381(3) ?
  C32 H32 .  .9500 ?
  C33 C34 . 1.414(3) ?
  C33 H33 .  .9500 ?
  C34 N34 . 1.386(3) ?
  C34 C35 . 1.411(3) ?
  N34 C342 . 1.442(3) ?
  N34 C341 . 1.448(3) ?
  C341 H34D .  .9800 ?
  C341 H34E .  .9800 ?
  C341 H34F .  .9800 ?
  C342 H34A .  .9800 ?
  C342 H34B .  .9800 ?
  C342 H34C .  .9800 ?
  C35 C36 . 1.387(3) ?
  C35 H35 .  .9500 ?
  C36 H36 .  .9500 ?