#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008635.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_2008635
loop_
_publ_author_name
'Bolte, Michael'
'Benecke, Bernd'
'Egert, Ernst'
_publ_section_title
;
Bis-lactim ethers of cyclic dipeptides, part 1: compounds derived
from cyclo(Gly-L-Val)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              964
_journal_page_last               968
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H27 N3 O6'
_chemical_formula_weight         393.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.880(2)
_cell_length_b                   6.748(2)
_cell_length_c                   17.730(4)
_cell_measurement_temperature    293
_cell_volume                     1044.9(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.250
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
N1 .5987(7) .5084(10) .1033(3) .0584(17) Uani d . 1 . . N
C2 .4867(8) .5271(12) .1369(4) .055(2) Uani d . 1 . . C
O21 .3475(5) .5845(9) .1008(2) .0735(18) Uani d . 1 . . O
C22 .3372(9) .647(2) .0220(4) .111(4) Uani d . 1 . . C
H22A .2316 .6525 -.0025 .167 Uiso calc R 1 . . H
H22B .3911 .5551 -.0046 .167 Uiso calc R 1 . . H
H22C .3821 .7766 .0208 .167 Uiso calc R 1 . . H
C3 .4842(7) .4881(12) .2203(3) .0518(19) Uani d . 1 . . C
H3 .4729 .6169 .2442 .062 Uiso calc R 1 . . H
N4 .6233(6) .3995(9) .2620(3) .0542(16) Uani d . 1 . . N
C5 .7369(9) .3925(12) .2285(4) .056(2) Uani d . 1 . . C
O51 .8707(5) .3094(9) .2624(3) .0700(16) Uani d . 1 . . O
C52 .8746(9) .2325(15) .3372(5) .089(3) Uani d . 1 . . C
H52A .7940 .1370 .3361 .134 Uiso calc R 1 . . H
H52B .8607 .3385 .3714 .134 Uiso calc R 1 . . H
H52C .9716 .1699 .3548 .134 Uiso calc R 1 . . H
C6 .7468(8) .4593(13) .1490(4) .065(2) Uani d . 1 . . C
H6 .7882 .3482 .1236 .079 Uiso calc R 1 . . H
C61 .8574(9) .6323(15) .1498(4) .072(3) Uani d . 1 . . C
H61 .9530 .5968 .1840 .086 Uiso calc R 1 . . H
C62 .8943(10) .6660(18) .0704(5) .103(4) Uani d . 1 . . C
H62A .9344 .5461 .0526 .155 Uiso calc R 1 . . H
H62B .9690 .7697 .0727 .155 Uiso calc R 1 . . H
H62C .8028 .7035 .0357 .155 Uiso calc R 1 . . H
C63 .7958(9) .8180(15) .1815(4) .084(3) Uani d . 1 . . C
H63A .7755 .7916 .2319 .127 Uiso calc R 1 . . H
H63B .7027 .8577 .1485 .127 Uiso calc R 1 . . H
H63C .8701 .9223 .1841 .127 Uiso calc R 1 . . H
C1' .3440(7) .3601(12) .2313(3) .052(2) Uani d . 1 . . C
H1' .2517 .4252 .2036 .062 Uiso calc R 1 . . H
C2' .3297(7) .3482(12) .3158(4) .0514(19) Uani d . 1 . . C
C3' .4093(8) .2132(13) .3653(4) .064(2) Uani d . 1 . . C
H3' .4717 .1210 .3470 .077 Uiso calc R 1 . . H
C4' .3982(9) .2116(12) .4431(4) .065(2) Uani d . 1 . . C
H4' .4524 .1187 .4761 .078 Uiso calc R 1 . . H
C5' .3063(7) .3492(12) .4701(4) .0519(19) Uani d . 1 . . C
O5' .2881(6) .3589(9) .5454(2) .0692(16) Uani d . 1 . . O
C51' .3612(11) .2099(16) .5958(4) .103(4) Uani d . 1 . . C
H51A .3248 .0818 .5772 .154 Uiso calc R 1 . . H
H51B .3382 .2303 .6461 .154 Uiso calc R 1 . . H
H51C .4699 .2169 .5982 .154 Uiso calc R 1 . . H
C6' .2276(8) .4872(13) .4211(4) .0529(19) Uani d . 1 . . C
O6' .1404(6) .6159(9) .4536(3) .0789(18) Uani d . 1 . . O
C61' .0760(10) .7785(15) .4106(5) .097(3) Uani d . 1 . . C
H61A .0049 .7327 .3667 .146 Uiso calc R 1 . . H
H61B .1556 .8538 .3938 .146 Uiso calc R 1 . . H
H61C .0234 .8607 .4416 .146 Uiso calc R 1 . . H
C7' .2390(7) .4862(13) .3439(4) .053(2) Uani d . 1 . . C
H7' .1851 .5793 .3109 .064 Uiso calc R 1 . . H
C1" .3577(9) .1610(13) .1938(4) .069(2) Uani d . 1 . . C
H1"A .3783 .1809 .1425 .083 Uiso calc R 1 . . H
H1"B .4430 .0882 .2230 .083 Uiso calc R 1 . . H
N1" .2143(10) .0429(15) .1897(5) .092(3) Uani d . 1 . . N
O2" .2146(9) -.1044(13) .2275(4) .132(3) Uani d . 1 . . O
O3" .1033(9) .1091(15) .1453(5) .140(3) Uani d . 1 . . O
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
N1 .058(4) .073(5) .044(3) -.015(4) .010(3) -.008(4)
C2 .058(5) .061(6) .043(4) -.012(5) .002(3) .013(4)
O21 .057(3) .108(5) .053(3) -.007(3) .005(2) .028(3)
C22 .091(7) .183(13) .056(5) .002(8) .005(4) .044(7)
C3 .059(5) .053(5) .042(4) -.004(4) .006(3) -.003(4)
N4 .052(4) .058(5) .050(3) -.008(3) .002(3) -.002(3)
C5 .056(5) .052(5) .058(5) -.006(4) .006(4) -.009(4)
O51 .057(3) .074(4) .077(3) -.001(3) .005(3) .006(3)
C52 .071(6) .088(8) .100(7) -.001(6) -.006(5) .016(6)
C6 .065(5) .073(7) .060(5) -.008(5) .014(4) -.009(5)
C61 .057(5) .092(7) .070(5) -.029(5) .022(4) -.013(5)
C62 .106(7) .125(10) .097(6) -.035(7) .068(5) -.013(7)
C63 .099(6) .076(7) .084(5) -.038(6) .032(5) -.017(6)
C1' .047(4) .062(6) .045(4) -.004(4) .006(3) .006(4)
C2' .047(4) .057(5) .051(4) -.003(4) .010(3) .002(4)
C3' .072(5) .063(6) .059(5) .018(5) .021(4) .005(5)
C4' .080(5) .063(6) .054(5) .020(5) .019(4) .025(4)
C5' .050(4) .063(6) .045(4) .002(4) .015(3) .014(4)
O5' .078(3) .083(4) .052(3) .015(3) .026(2) .020(3)
C51' .139(8) .110(9) .067(5) .042(8) .037(5) .035(6)
C6' .047(4) .059(5) .055(4) .004(4) .015(3) .014(5)
O6' .093(4) .082(5) .070(3) .033(4) .037(3) .024(4)
C61' .111(7) .094(8) .097(6) .051(7) .049(6) .028(6)
C7' .041(4) .066(5) .053(4) .006(4) .010(3) .022(4)
C1" .069(5) .072(7) .069(5) -.024(5) .022(4) -.007(5)
N1" .096(6) .098(8) .080(5) -.033(6) .005(4) -.005(6)
O2" .162(7) .097(6) .139(6) -.048(6) .031(5) .030(6)
O3" .108(5) .141(8) .159(7) -.059(6) -.005(5) .008(7)
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
N1 C2 . 1.255(8) ?
N1 C6 . 1.453(8) ?
C2 O21 . 1.342(8) ?
C2 C3 . 1.506(8) ?
O21 C22 . 1.448(7) ?
C3 N4 . 1.448(8) ?
C3 C1' . 1.556(9) ?
N4 C5 . 1.260(8) ?
C5 O51 . 1.352(8) ?
C5 C6 . 1.498(9) ?
O51 C52 . 1.418(8) ?
C6 C61 . 1.525(10) ?
C61 C63 . 1.515(12) ?
C61 C62 . 1.518(10) ?
C1' C1" . 1.514(11) ?
C1' C2' . 1.528(8) ?
C2' C3' . 1.370(9) ?
C2' C7' . 1.382(9) ?
C3' C4' . 1.399(9) ?
C4' C5' . 1.379(9) ?
C5' O5' . 1.374(7) ?
C5' C6' . 1.376(9) ?
O5' C51' . 1.422(10) ?
C6' O6' . 1.359(8) ?
C6' C7' . 1.391(8) ?
O6' C61' . 1.399(9) ?
C1" N1" . 1.493(10) ?
N1" O2" . 1.198(10) ?
N1" O3" . 1.229(10) ?