#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100258.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_8100258
loop_
_publ_author_name
'Makker, J.'
'Sahini, G.'
'Goel, V.'
'Dey, S.'
'Singh, T.P.'
_publ_section_title
;
Crystal structure of tertiary butyloxycarbonyl-L-Ala-\DPhe-\DPhe-
L-Ala-OCH₃, C₃₀H₃₆N₄O₇
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C30 H36 N4 O7'
_chemical_formula_structural     'C30 H36 N4 O7'
_chemical_formula_sum            'C30 H36 N4 O7'
_chemical_formula_weight         564.63
_chemical_name_common
;
N-tert-butyloxy-carbonyl-alanyl-dehydro-phenylalanyl-
dehydro-phenylalanyl-alanine methyl ester
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00(5)
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            6
_cell_length_a                   15.132(5)
_cell_length_b                   15.132(5)
_cell_length_c                   24.230(20)
_cell_measurement_temperature    293(2)
_cell_volume                     4805(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.172
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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               8100258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C01 C -0.0013(4) 0.3226(4) -0.1254(3) 0.1069(16) Uani 1 d . . .
C02 C -0.0838(5) 0.3319(6) -0.1562(4) 0.135(2) Uani 1 d . . .
H02A H -0.0752 0.3279 -0.1953 0.080 Uiso 1 calc . . .
H02B H -0.0785 0.3963 -0.1476 0.080 Uiso 1 calc . . .
H02C H -0.1497 0.2775 -0.1452 0.080 Uiso 1 calc . . .
C03 C -0.0013(7) 0.2263(7) -0.1383(5) 0.167(4) Uani 1 d . . .
H03A H 0.0490 0.2222 -0.1159 0.080 Uiso 1 calc . . .
H03B H 0.0146 0.2257 -0.1766 0.080 Uiso 1 calc . . .
H03C H -0.0675 0.1689 -0.1305 0.080 Uiso 1 calc . . .
C04 C -0.0076(6) 0.3300(8) -0.0663(4) 0.169(4) Uani 1 d . . .
H04A H 0.0398 0.3142 -0.0488 0.080 Uiso 1 calc . . .
H04B H -0.0756 0.2826 -0.0542 0.080 Uiso 1 calc . . .
H04C H 0.0090 0.3981 -0.0567 0.080 Uiso 1 calc . . .
O0 O 0.0931(2) 0.4092(3) -0.14796(14) 0.0984(10) Uani 1 d . . .
C0P C 0.1856(3) 0.4375(4) -0.12939(18) 0.0844(10) Uani 1 d . . .
O0P O 0.2044(3) 0.3960(3) -0.09081(13) 0.0930(9) Uani 1 d . . .
N1 N 0.2576(2) 0.5140(3) -0.15762(15) 0.0843(9) Uani 1 d . . .
H1 H 0.2413 0.5396 -0.1848 0.080 Uiso 1 calc . . .
C1A C 0.3644(3) 0.5557(4) -0.14314(18) 0.0840(11) Uani 1 d . . .
H1A H 0.392(4) 0.504(4) -0.1516(19) 0.080 Uiso 1 d . . .
C1B C 0.4296(4) 0.6397(7) -0.1828(2) 0.127(2) Uani 1 d . . .
H1BA H 0.4152 0.6138 -0.2198 0.080 Uiso 1 calc . . .
H1BB H 0.5003 0.6647 -0.1746 0.080 Uiso 1 calc . . .
H1BC H 0.4149 0.6943 -0.1791 0.080 Uiso 1 calc . . .
C1P C 0.3832(3) 0.5983(3) -0.08477(16) 0.0701(8) Uani 1 d . . .
O1P O 0.3507(2) 0.6525(2) -0.06762(12) 0.0853(8) Uani 1 d . . .
N2 N 0.4366(2) 0.5689(2) -0.05237(13) 0.0652(7) Uani 1 d . . .
H2 H 0.460(4) 0.551(4) -0.067(2) 0.080 Uiso 1 d . . .
C2A C 0.4561(2) 0.5948(3) 0.00344(16) 0.0643(7) Uani 1 d . . .
C2B C 0.5471(3) 0.6356(3) 0.02671(17) 0.0717(9) Uani 1 d . . .
H2B H 0.561(3) 0.648(3) 0.066(2) 0.080 Uiso 1 d . . .
C2G C 0.6440(3) 0.6717(3) -0.0052(2) 0.0825(10) Uani 1 d . . .
C2D1 C 0.6683(4) 0.7312(4) -0.0510(3) 0.1036(16) Uani 1 d . . .
H2DA H 0.6204 0.7462 -0.0655 0.080 Uiso 1 calc . . .
C2D2 C 0.7129(4) 0.6404(5) 0.0102(3) 0.1155(19) Uani 1 d . . .
H2DB H 0.6976 0.5942 0.0389 0.080 Uiso 1 calc . . .
C2E1 C 0.7612(5) 0.7699(5) -0.0765(3) 0.118(2) Uani 1 d . . .
H2EA H 0.7779 0.8164 -0.1053 0.080 Uiso 1 calc . . .
C2E2 C 0.8068(5) 0.6802(8) -0.0187(5) 0.145(3) Uani 1 d . . .
H2EB H 0.8547 0.6623 -0.0077 0.080 Uiso 1 calc . . .
C2Z C 0.8268(5) 0.7423(6) -0.0611(4) 0.125(2) Uani 1 d . . .
H2Z H 0.8880 0.7667 -0.0801 0.080 Uiso 1 calc . . .
C2P C 0.3638(2) 0.5612(3) 0.04033(15) 0.0634(7) Uani 1 d . . .
O2P O 0.3713(2) 0.5994(2) 0.08577(12) 0.0834(8) Uani 1 d . . .
N3 N 0.2749(2) 0.4890(2) 0.02022(12) 0.0625(6) Uani 1 d . . .
H3 H 0.2746 0.4606 -0.0106 0.080 Uiso 1 calc . . .
C3A C 0.1798(3) 0.4564(3) 0.04781(15) 0.0653(8) Uani 1 d . . .
C3B C 0.1237(3) 0.3656(3) 0.07011(19) 0.0776(9) Uani 1 d . . .
H3B H 0.070(4) 0.356(4) 0.087(2) 0.080 Uiso 1 d . . .
C3G C 0.1425(4) 0.2801(4) 0.0756(3) 0.0998(14) Uani 1 d . . .
C3D1 C 0.2386(5) 0.2870(5) 0.0660(3) 0.1114(16) Uani 1 d . . .
H3DA H 0.2932 0.3483 0.0537 0.080 Uiso 1 calc . . .
C3E1 C 0.2521(8) 0.2062(7) 0.0743(5) 0.162(4) Uani 1 d . . .
H3EA H 0.3138 0.2103 0.0653 0.080 Uiso 1 calc . . .
C3E2 C 0.0820(17) 0.1056(7) 0.0985(13) 0.335(14) Uani 1 d . . .
H3EB H 0.0277 0.0399 0.1039 0.080 Uiso 1 calc . . .
C3Z C 0.1761(13) 0.1205(9) 0.0956(7) 0.195(6) Uani 1 d . . .
H3Z H 0.1892 0.0703 0.1086 0.080 Uiso 1 calc . . .
C3D2 C 0.0614(7) 0.1911(5) 0.0934(6) 0.179(5) Uani 1 d . . .
H3DB H -0.0016 0.1846 0.1016 0.080 Uiso 1 calc . . .
C3P C 0.1407(2) 0.5301(3) 0.04691(16) 0.0671(8) Uani 1 d . . .
O3P O 0.0689(2) 0.5159(2) 0.07636(18) 0.0977(10) Uani 1 d . . .
N4 N 0.1852(2) 0.6074(2) 0.01332(14) 0.0735(8) Uani 1 d . . .
H4 H 0.2351 0.6133 -0.0064 0.080 Uiso 1 calc . . .
C4A C 0.1548(3) 0.6845(3) 0.00724(19) 0.0727(9) Uani 1 d . . .
H4A H 0.101(4) 0.678(3) 0.038(2) 0.080 Uiso 1 d . . .
C4B C 0.2479(4) 0.7914(4) 0.0084(3) 0.0960(13) Uani 1 d . . .
H4BA H 0.266(4) 0.782(4) 0.052(2) 0.080 Uiso 1 d . . .
H4BB H 0.214(3) 0.838(4) 0.010(2) 0.080 Uiso 1 d . . .
H4BC H 0.290(4) 0.799(4) -0.019(2) 0.080 Uiso 1 d . . .
C4P C 0.0940(3) 0.6699(3) -0.0444(2) 0.0800(10) Uani 1 d . . .
O4P O 0.0201(4) 0.6797(5) -0.0472(2) 0.149(2) Uani 1 d . . .
O5 O 0.1311(3) 0.6523(5) -0.08689(17) 0.1280(16) Uani 1 d . . .
C5 C 0.0867(7) 0.6501(8) -0.1398(3) 0.139(3) Uani 1 d . . .
H5C H 0.1242 0.6389 -0.1683 0.080 Uiso 1 calc . . .
H5D H 0.0894 0.7140 -0.1461 0.080 Uiso 1 calc . . .
H5A H 0.0170 0.5959 -0.1404 0.080 Uiso 1 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C01 C04 1.442(11) . ?
C01 O0 1.478(6) . ?
C01 C03 1.490(13) . ?
C01 C02 1.519(11) . ?
C02 H02A 0.9600 . ?
C02 H02B 0.9600 . ?
C02 H02C 0.9600 . ?
C03 H03A 0.9600 . ?
C03 H03B 0.9600 . ?
C03 H03C 0.9600 . ?
C04 H04A 0.9600 . ?
C04 H04B 0.9600 . ?
C04 H04C 0.9600 . ?
O0 C0P 1.321(5) . ?
C0P O0P 1.235(6) . ?
C0P N1 1.316(6) . ?
N1 C1A 1.455(5) . ?
N1 H1 0.8600 . ?
C1A C1B 1.501(8) . ?
C1A C1P 1.520(6) . ?
C1A H1A 1.08(5) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1P O1P 1.221(4) . ?
C1P N2 1.351(5) . ?
N2 C2A 1.397(5) . ?
N2 H2 0.64(5) . ?
C2A C2B 1.321(5) . ?
C2A C2P 1.516(5) . ?
C2B C2G 1.497(6) . ?
C2B H2B 0.97(6) . ?
C2G C2D1 1.359(8) . ?
C2G C2D2 1.393(7) . ?
C2D1 C2E1 1.370(8) . ?
C2D1 H2DA 0.9300 . ?
C2D2 C2E2 1.420(10) . ?
C2D2 H2DB 0.9300 . ?
C2E1 C2Z 1.309(10) . ?
C2E1 H2EA 0.9300 . ?
C2E2 C2Z 1.320(13) . ?
C2E2 H2EB 0.9300 . ?
C2Z H2Z 0.9300 . ?
C2P O2P 1.221(4) . ?
C2P N3 1.330(4) . ?
N3 C3A 1.432(4) . ?
N3 H3 0.8600 . ?
C3A C3B 1.316(6) . ?
C3A C3P 1.502(5) . ?
C3B C3G 1.464(6) . ?
C3B H3B 0.85(5) . ?
C3G C3D2 1.360(9) . ?
C3G C3D1 1.425(9) . ?
C3D1 C3E1 1.351(9) . ?
C3D1 H3DA 0.9300 . ?
C3E1 C3Z 1.334(18) . ?
C3E1 H3EA 0.9300 . ?
C3E2 C3Z 1.33(2) . ?
C3E2 C3D2 1.480(19) . ?
C3E2 H3EB 0.9300 . ?
C3Z H3Z 0.9300 . ?
C3D2 H3DB 0.9300 . ?
C3P O3P 1.226(4) . ?
C3P N4 1.301(5) . ?
N4 C4A 1.460(4) . ?
N4 H4 0.8600 . ?
C4A C4P 1.503(7) . ?
C4A C4B 1.525(7) . ?
C4A H4A 1.07(5) . ?
C4B H4BA 1.13(5) . ?
C4B H4BB 1.06(5) . ?
C4B H4BC 0.89(5) . ?
C4P O4P 1.201(5) . ?
C4P O5 1.261(6) . ?
O5 C5 1.440(8) . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C5 H5A 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653808
