#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008233.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_2008233
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  439
_journal_page_last  441
_publ_section_title
;
 Dipeptide (Z)-Pro\y[CO-N(NH~2~)]-Ala-NH^i^Pr
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Aubry, Andre '
  'Del Duca, Valerio'
  'Pedone, Carlo'
  'Zerkout, Said'
  'Marraud, Michel'
_chemical_name_common  Z-Pro\y[CO-N(NH2)]-Ala-NH^i^Pr
_chemical_formula_sum  'C19 H28 N4 O4'
_chemical_formula_weight  376.45
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  30.968(2)
_cell_length_b  6.003(2)
_cell_length_c  11.394(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.260(10)
_cell_angle_gamma  90.00
_cell_volume  2022.7(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.236
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0543
_refine_ls_wR_factor_obs  0.1163
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
  CZ1 0.2800(2) 0.2679(15) 0.2091(5) 0.053(2) Uani d . 1 . C
  CZ2 0.2593(3) 0.0700(18) 0.2134(7) 0.081(2) Uani d . 1 . C
  H1 0.2755(3) -0.0447(18) 0.2617(7) 0.106 Uiso calc R 1 . H
  CZ3 0.2151(3) 0.037(2)  0.1480(8) 0.098(3) Uani d . 1 . C
  H2 0.2014(3) -0.099(2)  0.1548(8) 0.127 Uiso calc R 1 . H
  CZ4 0.1904(3) 0.198(2)  0.0727(9) 0.101(3) Uani d . 1 . C
  H3 0.1604(3) 0.174(2)  0.0274(9) 0.132 Uiso calc R 1 . H
  CZ5 0.2110(3) 0.392(2)  0.0665(7) 0.092(3) Uani d . 1 . C
  H4 0.1950(3) 0.504(2)  0.0150(7) 0.119 Uiso calc R 1 . H
  CZ6 0.2551(2) 0.4311(15) 0.1340(6) 0.070(2) Uani d . 1 . C
  H5 0.2682(2) 0.5689(15) 0.1290(6) 0.091 Uiso calc R 1 . H
  CZ7 0.3282(2) 0.3084(17) 0.2801(6) 0.077(2) Uani d . 1 . C
  H6 0.3325(2) 0.4653(17) 0.3006(6) 0.100 Uiso calc R 1 . H
  H7 0.3356(2) 0.2245(17) 0.3562(6) 0.100 Uiso calc R 1 . H
  OZ1 0.35807(13) 0.2426(12) 0.2097(4) 0.0651(13) Uani d . 1 . O
  CZ8 0.3805(2) 0.0470(16) 0.2392(6) 0.054(2) Uani d . 1 . C
  OZ2 0.37701(13) -0.0744(12) 0.3223(4) 0.0674(13) Uani d . 1 . O
  N1 0.40451(14) 0.0070 0.1635(4) 0.0502(12) Uani d . 1 . N
  C1A 0.4335(2) -0.1899(15) 0.1778(4) 0.0475(15) Uani d . 1 . C
  H8 0.4169(2) -0.3253(15) 0.1859(4) 0.062 Uiso calc R 1 . H
  C1B 0.4460(2) -0.1908(16) 0.0573(5) 0.060(2) Uani d . 1 . C
  H9 0.4761(2) -0.2516(16) 0.0699(5) 0.078 Uiso calc R 1 . H
  H10 0.4246(2) -0.2785(16) -0.0050(5) 0.078 Uiso calc R 1 . H
  C1G 0.4443(2) 0.0486(17) 0.0201(6) 0.073(2) Uani d . 1 . C
  H11 0.4377(2) 0.0621(17) -0.0683(6) 0.095 Uiso calc R 1 . H
  H12 0.4730(2) 0.1214(17) 0.0591(6) 0.095 Uiso calc R 1 . H
  C1D 0.4069(2) 0.1514(14) 0.0628(5) 0.057(2) Uani d . 1 . C
  H14 0.4143(2) 0.3031(14) 0.0910(5) 0.074 Uiso calc R 1 . H
  H13 0.3784(2) 0.1514(14) -0.0027(5) 0.074 Uiso calc R 1 . H
  C'1 0.4753(2) -0.1609(15) 0.2875(5) 0.0454(14) Uani d . 1 . C
  O1 0.48580(14) 0.0166(12) 0.3405(4) 0.0612(12) Uani d . 1 . O
  N2 0.50174(14) -0.3442(13) 0.3257(4) 0.0480(13) Uani d . 1 . N
  N'2 0.4914(2) -0.5349(12) 0.2475(5) 0.0611(15) Uani d D 1 . N
  H15 0.5153(12) -0.544(13)  0.222(5)  0.079 Uiso d D 1 . H
  H16 0.486(2)  -0.634(9)  0.297(5)  0.079 Uiso d D 1 . H
  C2A 0.5460(2) -0.3193(13) 0.4116(5) 0.0458(14) Uani d . 1 . C
  H17 0.5449(2) -0.1987(13) 0.4686(5) 0.060 Uiso calc R 1 . H
  C2B 0.5616(2) -0.5323(15) 0.4865(5) 0.064(2) Uani d . 1 . C
  H18 0.5402(2) -0.5716(15) 0.5289(5) 0.084 Uiso calc R 1 . H
  H19 0.5907(2) -0.5074(15) 0.5452(5) 0.084 Uiso calc R 1 . H
  H20 0.5638(2) -0.6513(15) 0.4323(5) 0.084 Uiso calc R 1 . H
  C'2 0.5798(2) -0.2573(15) 0.3457(5) 0.057(2) Uani d . 1 . C
  O2 0.57266(15) -0.2996(14) 0.2370(4) 0.094(2) Uani d . 1 . O
  NT 0.6182(2) -0.1637(14) 0.4136(4) 0.068(2) Uani d D 1 . N
  H21 0.6159(19) -0.112(12)  0.497(3)  0.088 Uiso d D 1 . H
  CT 0.6555(2) -0.110(2)  0.3637(7) 0.095(3) Uani d . 1 . C
  H22 0.6494(2) -0.181(2)  0.2832(7) 0.124 Uiso calc R 1 . H
  CT1 0.6579(4) 0.136(2)  0.3459(12) 0.159(5) Uani d . 1 . C
  H23 0.6297(4) 0.188(2)  0.2918(12) 0.206 Uiso calc R 1 . H
  H24 0.6818(4) 0.169(2)  0.3107(12) 0.206 Uiso calc R 1 . H
  H25 0.6639(4) 0.210(2)  0.4238(12) 0.206 Uiso calc R 1 . H
  CT2 0.6983(2) -0.209(3)  0.4478(8) 0.127(4) Uani d . 1 . C
  H28 0.6944(2) -0.366(3)  0.4551(8) 0.165 Uiso calc R 1 . H
  H29 0.7049(2) -0.141(3)  0.5275(8) 0.165 Uiso calc R 1 . H
  H30 0.7229(2) -0.182(3)  0.4144(8) 0.165 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
  CZ1 0.048(3) 0.056(4) 0.056(3) 0.010(3) 0.016(3) 0.002(3)
  CZ2 0.086(5) 0.082(7) 0.075(5) 0.015(5) 0.023(4) 0.012(4)
  CZ3 0.091(6) 0.095(7) 0.122(7) -0.027(6) 0.053(6) -0.005(6)
  CZ4 0.052(4) 0.135(10) 0.114(7) 0.005(6) 0.019(5) -0.026(7)
  CZ5 0.064(5) 0.112(8) 0.092(5) 0.040(5) 0.010(4) 0.014(6)
  CZ6 0.068(4) 0.060(5) 0.087(5) 0.024(4) 0.029(4) 0.015(4)
  CZ7 0.055(4) 0.089(6) 0.085(4) 0.015(4) 0.017(3) -0.026(5)
  OZ1 0.051(2) 0.062(3) 0.083(3) 0.020(2) 0.021(2) 0.003(2)
  CZ8 0.032(3) 0.070(5) 0.054(3) 0.013(3) 0.004(3) -0.001(4)
  OZ2 0.068(3) 0.081(4) 0.060(2) 0.017(3) 0.029(2) 0.013(3)
  N1 0.044(2) 0.058(3) 0.050(3) 0.015(3) 0.015(2) 0.006(3)
  C1A 0.035(3) 0.054(4) 0.050(3) 0.008(3) 0.007(2) -0.001(3)
  C1B 0.060(4) 0.069(5) 0.050(3) 0.012(4) 0.015(3) 0.004(4)
  C1G 0.085(5) 0.074(5) 0.068(4) 0.006(5) 0.034(4) 0.013(4)
  C1D 0.045(3) 0.057(4) 0.060(3) 0.002(3) 0.003(3) 0.011(4)
  C'1 0.049(3) 0.044(4) 0.043(3) 0.000(3) 0.014(2) 0.002(3)
  O1 0.068(3) 0.041(3) 0.063(3) 0.006(2) 0.002(2) -0.001(2)
  N2 0.041(3) 0.041(3) 0.052(3) 0.001(2) -0.001(2) -0.006(3)
  N'2 0.059(3) 0.038(4) 0.079(4) -0.001(3) 0.009(3) -0.008(3)
  C2A 0.047(3) 0.043(4) 0.044(3) 0.006(3) 0.007(3) 0.006(3)
  C2B 0.052(3) 0.074(5) 0.065(4) 0.005(4) 0.015(3) 0.016(4)
  C'2 0.054(3) 0.067(5) 0.049(3) 0.000(4) 0.013(3) -0.002(3)
  O2 0.091(3) 0.139(6) 0.054(2) -0.037(4) 0.027(2) -0.015(3)
  NT 0.052(3) 0.099(5) 0.058(3) -0.020(3) 0.026(3) -0.019(3)
  CT 0.064(4) 0.152(10) 0.081(5) -0.039(6) 0.040(4) -0.024(6)
  CT1 0.191(12) 0.140(11) 0.182(11) -0.057(10) 0.112(10) 0.019(10)
  CT2 0.068(5) 0.178(11) 0.148(7) -0.015(7) 0.051(5) -0.029(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
  CZ1 CZ2 . 1.358(10) ?
  CZ1 CZ6 . 1.378(9) ?
  CZ1 CZ7 . 1.491(8) ?
  CZ2 CZ3 . 1.366(10) ?
  CZ2 H1 . 0.93 ?
  CZ3 CZ4 . 1.369(12) ?
  CZ3 H2 . 0.93 ?
  CZ4 CZ5 . 1.339(12) ?
  CZ4 H3 . 0.93 ?
  CZ5 CZ6 . 1.373(10) ?
  CZ5 H4 . 0.93 ?
  CZ6 H5 . 0.93 ?
  CZ7 OZ1 . 1.447(7) ?
  CZ7 H6 . 0.97 ?
  CZ7 H7 . 0.97 ?
  OZ1 CZ8 . 1.355(8) ?
  CZ8 OZ2 . 1.225(7) ?
  CZ8 N1 . 1.318(7) ?
  N1 C1D . 1.457(7) ?
  N1 C1A . 1.463(8) ?
  C1A C'1 . 1.519(7) ?
  C1A C1B . 1.534(7) ?
  C1A H8 . 0.98 ?
  C1B C1G . 1.495(10) ?
  C1B H9 . 0.97 ?
  C1B H10 . 0.97 ?
  C1G C1D . 1.516(8) ?
  C1G H11 . 0.97 ?
  C1G H12 . 0.97 ?
  C1D H14 . 0.97 ?
  C1D H13 . 0.97 ?
  C'1 O1 . 1.221(8) ?
  C'1 N2 . 1.364(7) ?
  N2 N'2 . 1.428(7) ?
  N2 C2A . 1.436(6) ?
  N'2 H15 . 0.874(11) ?
  N'2 H16 . 0.868(11) ?
  C2A C'2 . 1.504(8) ?
  C2A C2B . 1.534(8) ?
  C2A H17 . 0.98 ?
  C2B H18 . 0.96 ?
  C2B H19 . 0.96 ?
  C2B H20 . 0.96 ?
  C'2 O2 . 1.219(6) ?
  C'2 NT . 1.336(7) ?
  NT CT . 1.467(8) ?
  NT H21 . 1.024(11) ?
  CT CT1 . 1.493(14) ?
  CT CT2 . 1.508(12) ?
  CT H22 . 0.98 ?
  CT1 H23 . 0.96 ?
  CT1 H24 . 0.96 ?
  CT1 H25 . 0.96 ?
  CT2 H28 . 0.96 ?
  CT2 H29 . 0.96 ?
  CT2 H30 . 0.96 ?