#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008991.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_2008991
loop_
_publ_author_name
'Banumathi, S.'
'Velmurugan, D.'
'Ravikumar, K.'
'Vijayalakshmi, S.'
'Balaji Rao, R.'
'Balaram, P.'
_publ_section_title
;
Methyl 1-(tert-butoxycarbonyl-L-alanyl-L-leucylamino)cyclooctane-1-carboxylate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1575
_journal_page_last               1577
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C24 H33 N3 O6'
_chemical_formula_weight         459.53
_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                 115.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.375(3)
_cell_length_b                   10.438(3)
_cell_length_c                   12.577(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1344.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.135
_[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               2008991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.0595(13) 0.0460(15) 0.0658(13) -0.0002(12) 0.0223(11) -0.0093(12)
C2 0.089(2) 0.059(2) 0.084(2) 0.006(2) 0.021(2) -0.025(2)
C3 0.0629(15) 0.072(2) 0.104(2) -0.015(2) 0.031(2) -0.006(2)
C4 0.107(2) 0.075(3) 0.068(2) 0.007(2) 0.037(2) 0.002(2)
O1 0.0522(8) 0.0394(9) 0.0657(9) 0.0071(8) 0.0218(7) -0.0060(8)
C0' 0.0531(10) 0.0334(12) 0.0638(12) 0.0037(10) 0.0296(9) 0.0033(10)
O0' 0.0605(9) 0.0487(11) 0.0694(10) 0.0172(9) 0.0201(8) -0.0012(9)
N1 0.0449(8) 0.0275(9) 0.0659(10) 0.0058(8) 0.0246(8) 0.0020(8)
C1A 0.0411(9) 0.0270(10) 0.0657(12) -0.0036(9) 0.0224(9) 0.0012(10)
C1B 0.0499(13) 0.046(2) 0.089(2) 0.0021(13) 0.0173(13) -0.0081(15)
C1' 0.0427(9) 0.0299(10) 0.0530(10) -0.0005(9) 0.0189(8) -0.0017(9)
O1' 0.0661(9) 0.0273(9) 0.0989(12) -0.0032(8) 0.0461(9) -0.0043(9)
N2 0.0430(8) 0.0248(9) 0.0630(9) 0.0010(7) 0.0245(7) -0.0009(8)
C2A 0.0489(10) 0.0302(11) 0.0583(11) -0.0011(9) 0.0271(8) -0.0026(9)
C2B 0.0645(11) 0.0344(13) 0.094(2) 0.0044(12) 0.0487(11) 0.0092(12)
C2G 0.0593(11) 0.055(2) 0.095(2) -0.0027(13) 0.0474(11) 0.0053(14)
C2D1 0.083(2) 0.180(6) 0.093(2) 0.001(3) 0.0591(14) -0.013(3)
C2D2 0.127(2) 0.069(3) 0.261(4) -0.019(2) 0.144(2) 0.008(3)
C2' 0.0398(8) 0.0308(11) 0.0620(11) -0.0060(9) 0.0263(8) -0.0053(9)
O2' 0.0498(7) 0.0388(9) 0.0704(9) 0.0084(8) 0.0281(7) -0.0042(8)
N3 0.0487(9) 0.0317(10) 0.0610(10) 0.0047(9) 0.0207(8) -0.0023(9)
C3A 0.0549(12) 0.0456(14) 0.0590(12) 0.0090(12) 0.0185(10) -0.0050(12)
C3B1 0.0626(14) 0.051(2) 0.0678(14) 0.0001(13) 0.0237(12) -0.0119(13)
C3G1 0.076(2) 0.121(4) 0.071(2) 0.019(3) 0.022(2) -0.006(2)
C3G2 0.115(3) 0.063(2) 0.149(4) -0.006(3) 0.049(3) 0.034(3)
C3B2 0.114(3) 0.041(2) 0.072(2) 0.016(2) 0.033(2) 0.0028(14)
C3' 0.0566(14) 0.100(3) 0.0632(14) 0.023(2) 0.0139(12) -0.020(2)
O3' 0.0793(14) 0.158(3) 0.117(2) 0.067(2) 0.0296(15) 0.015(2)
O4 0.0541(9) 0.092(2) 0.0964(14) -0.0093(13) 0.0320(9) -0.025(2)
C4M 0.069(2) 0.172(5) 0.131(3) -0.036(3) 0.054(2) -0.076(3)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 -0.4352(3) 0.0026(3) -0.6436(3) 0.0589(7) Uani d . 1 . C
C2 -0.4884(4) 0.1298(4) -0.6220(3) 0.0832(12) Uani d . 1 . C
H2A -0.5635(4) 0.1137(4) -0.6079(3) 0.125 Uiso calc R 1 . H
H2B -0.5128(4) 0.1837(4) -0.6902(3) 0.125 Uiso calc R 1 . H
H2C -0.4223(4) 0.1716(4) -0.5545(3) 0.125 Uiso calc R 1 . H
C3 -0.3186(3) 0.0234(5) -0.6657(4) 0.0816(11) Uani d . 1 . C
H3A -0.3404(3) 0.0811(5) -0.7310(4) 0.122 Uiso calc R 1 . H
H3B -0.2907(3) -0.0570(5) -0.6840(4) 0.122 Uiso calc R 1 . H
H3C -0.2495(3) 0.0594(5) -0.5965(4) 0.122 Uiso calc R 1 . H
C4 -0.4077(4) -0.0881(5) -0.5408(3) 0.0838(12) Uani d . 1 . C
H4A -0.4855(4) -0.0988(5) -0.5298(3) 0.126 Uiso calc R 1 . H
H4B -0.3396(4) -0.0532(5) -0.4703(3) 0.126 Uiso calc R 1 . H
H4C -0.3806(4) -0.1697(5) -0.5576(3) 0.126 Uiso calc R 1 . H
O1 -0.54439(13) -0.0425(2) -0.75300(14) 0.0538(5) Uani d R 1 . O
C0' -0.53431(13) -0.1574(2) -0.79872(14) 0.0486(6) Uani d R 1 . C
O0' -0.4493(2) -0.2355(2) -0.7501(2) 0.0624(6) Uani d . 1 . O
N1 -0.6309(2) -0.1739(2) -0.9074(2) 0.0459(5) Uani d . 1 . N
H1 -0.6813(2) -0.1112(2) -0.9440(2) 0.055 Uiso calc R 1 . H
C1A -0.6491(2) -0.2992(2) -0.9624(2) 0.0449(6) Uani d . 1 . C
H1A -0.6586(2) -0.3609(2) -0.9079(2) 0.054 Uiso calc R 1 . H
C1B -0.7752(3) -0.3019(3) -1.0754(3) 0.0660(9) Uani d . 1 . C
H1B1 -0.8459(3) -0.2731(3) -1.0592(3) 0.099 Uiso calc R 1 . H
H1B2 -0.7923(3) -0.3878(3) -1.1055(3) 0.099 Uiso calc R 1 . H
H1B3 -0.7673(3) -0.2466(3) -1.1329(3) 0.099 Uiso calc R 1 . H
C1' -0.5353(2) -0.3451(2) -0.9867(2) 0.0425(5) Uani d . 1 . C
O1' -0.5203(2) -0.4601(2) -0.9962(2) 0.0604(5) Uani d . 1 . O
N2 -0.4573(2) -0.2575(2) -1.0001(2) 0.0431(5) Uani d . 1 . N
H2 -0.4733(2) -0.1773(2) -0.9977(2) 0.052 Uiso calc R 1 . H
C2A -0.3450(2) -0.2975(2) -1.0189(2) 0.0444(5) Uani d . 1 . C
H2A1 -0.3757(2) -0.3488(2) -1.0913(2) 0.053 Uiso calc R 1 . H
C2B -0.2751(3) -0.1788(3) -1.0337(3) 0.0591(7) Uani d . 1 . C
H2B1 -0.2524(3) -0.1247(3) -0.9649(3) 0.071 Uiso calc R 1 . H
H2B2 -0.3359(3) -0.1312(3) -1.1017(3) 0.071 Uiso calc R 1 . H
C2G -0.1507(3) -0.2036(4) -1.0500(3) 0.0648(8) Uani d . 1 . C
H2G -0.0944(3) -0.2598(4) -0.9854(3) 0.078 Uiso calc R 1 . H
C2D1 -0.1766(3) -0.2705(9) -1.1631(3) 0.111(2) Uani d . 1 . C
H2D1 -0.2230(3) -0.3488(9) -1.1679(3) 0.167 Uiso calc R 1 . H
H2D2 -0.0952(3) -0.2894(9) -1.1655(3) 0.167 Uiso calc R 1 . H
H2D3 -0.2283(3) -0.2162(9) -1.2284(3) 0.167 Uiso calc R 1 . H
C2D2 -0.0780(4) -0.0787(5) -1.0371(6) 0.131(2) Uani d . 1 . C
H2D4 -0.0634(4) -0.0388(5) -0.9637(6) 0.197 Uiso calc R 1 . H
H2D5 -0.1289(4) -0.0227(5) -1.1013(6) 0.197 Uiso calc R 1 . H
H2D6 0.0044(4) -0.0954(5) -1.0383(6) 0.197 Uiso calc R 1 . H
C2' -0.2483(2) -0.3784(2) -0.9148(2) 0.0427(5) Uani d . 1 . C
O2' -0.1890(2) -0.4665(2) -0.9335(2) 0.0523(5) Uani d . 1 . O
N3 -0.2282(2) -0.3391(2) -0.8072(2) 0.0483(5) Uani d . 1 . N
H3 -0.2754(2) -0.2774(2) -0.8018(2) 0.058 Uiso calc R 1 . H
C3A -0.1302(3) -0.3954(3) -0.6977(2) 0.0554(7) Uani d . 1 . C
C3B1 -0.1226(3) -0.3056(4) -0.5966(3) 0.0623(8) Uani d . 1 . C
H3B1 -0.0936(3) -0.2221(4) -0.6095(3) 0.075 Uiso calc R 1 . H
H3B2 -0.2104(3) -0.2951(4) -0.6035(3) 0.075 Uiso calc R 1 . H
C3D1' -0.1314(8) -0.4197(10) -0.4147(7) 0.098(2) Uiso d P 0.40 . C
C3E' -0.2304(9) -0.5478(12) -0.4818(8) 0.073(2) Uiso d P 0.40 . C
C3D2' -0.3311(8) -0.5178(11) -0.5974(7) 0.101(2) Uiso d P 0.40 . C
C3D1 -0.0519(10) -0.4515(12) -0.4069(9) 0.083(2) Uiso d PD 0.60 . C
C3E -0.19593(13) -0.4781(2) -0.43940(14) 0.090(2) Uiso d PR 0.60 . C
C3D2 -0.2635(9) -0.5757(12) -0.5361(8) 0.078(2) Uiso d PD 0.60 . C
C3G1 -0.0354(4) -0.3457(6) -0.4710(3) 0.0927(14) Uani d D 1 . C
C3G2 -0.2952(6) -0.5518(5) -0.6745(6) 0.112(2) Uani d D 1 . C
C3B2 -0.1677(4) -0.5349(4) -0.6837(3) 0.0784(11) Uani d . 1 . C
H3B3 -0.1722(4) -0.5843(4) -0.7507(3) 0.094 Uiso calc R 1 . H
H3B4 -0.0982(4) -0.5711(4) -0.6134(3) 0.094 Uiso calc R 1 . H
C3' 0.0041(3) -0.3936(5) -0.6988(3) 0.0775(11) Uani d . 1 . C
O3' 0.0843(3) -0.4747(5) -0.6552(3) 0.1230(13) Uani d . 1 . O
O4 0.0250(2) -0.2881(3) -0.7467(2) 0.0812(8) Uani d . 1 . O
C4M 0.14900(13) -0.2788(2) -0.74923(14) 0.120(2) Uani d . 1 . C
H4M1 0.15404(13) -0.1994(2) -0.78552(14) 0.181 Uiso calc R 1 . H
H4M2 0.15926(13) -0.3490(2) -0.79383(14) 0.181 Uiso calc R 1 . H
H4M3 0.21706(13) -0.2818(2) -0.67002(14) 0.181 Uiso calc R 1 . H
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 O1 . 1.473(3) ?
C1 C3 . 1.485(6) ?
C1 C4 . 1.521(6) ?
C1 C2 . 1.531(5) ?
O0' C0' . 1.209(3) ?
N1 C0' . 1.341(3) ?
N1 C1A . 1.451(4) ?
C1A C1B . 1.518(4) ?
C1A C1' . 1.531(4) ?
C1' O1' . 1.226(4) ?
C1' N2 . 1.335(3) ?
N2 C2A . 1.458(3) ?
C2A C2B . 1.527(4) ?
C2A C2' . 1.544(4) ?
C2B C2G . 1.538(4) ?
C2G C2D1 . 1.494(7) ?
C2G C2D2 . 1.515(6) ?
C2' O2' . 1.222(3) ?
C2' N3 . 1.335(4) ?
N3 C3A . 1.465(4) ?
C3A C3' . 1.534(5) ?
C3A C3B2 . 1.549(5) ?
C3A C3B1 . 1.551(5) ?
C3' O3' . 1.189(6) ?
C3' O4 . 1.326(6) ?
O4 C4M . 1.427(3) ?
C3B1 C3G1 . 1.513(5) ?
C3D1' C3E . 0.899(9) ?
C3D1' C3D1 . 0.927(13) ?
C3D1' C3E' . 1.71(2) ?
C3D1' C3G1 . 1.722(11) ?
C3E' C3D2 . 0.685(15) ?
C3E' C3E . 0.887(15) ?
C3E' C3D2' . 1.440(13) ?
C3D2' C3D2 . 1.017(14) ?
C3D2' C3G2 . 1.257(11) ?
C3D2' C3E . 1.955(8) ?
C3D1 C3G1 . 1.428(14) ?
C3D1 C3E . 1.531(11) ?
C3D2 C3E . 1.515(14) ?
C3D2 C3G2 . 1.636(14) ?
C3G2 C3B2 . 1.514(8) ?
O1 C0' . 1.36 ?