#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100912.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_4100912
loop_
_publ_author_name
' Kimihisa Yamamoto '
_publ_section_title
;
Supplementary Information of X-ray Crystal Analysis of HAM4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C32 H56 N4 O7'
_chemical_formula_sum            'C32 H56 N4 O7'
_chemical_formula_weight         596.80
_chemical_name_common            Boc-Aib-Gpn-Aib-Gpn-OMe
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.285(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7261(18)
_cell_length_b                   15.372(2)
_cell_length_c                   17.492(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3619.3(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.095
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6954(3) 0.2500(3) 0.8168(3) 0.0790(15) Uani 1 1 d . . .
H1A H 0.7022 0.2016 0.8522 0.118 Uiso 1 1 calc R . .
H1B H 0.6595 0.2959 0.8363 0.118 Uiso 1 1 calc R . .
H1C H 0.7601 0.2706 0.8124 0.118 Uiso 1 1 calc R . .
C2 C 0.6282(4) 0.2967(4) 0.6818(3) 0.099(2) Uani 1 1 d . . .
H2A H 0.5967 0.3443 0.7030 0.149 Uiso 1 1 calc R . .
H2B H 0.5882 0.2793 0.6329 0.149 Uiso 1 1 calc R . .
H2C H 0.6925 0.3145 0.6739 0.149 Uiso 1 1 calc R . .
C3 C 0.6887(4) 0.1432(4) 0.7095(3) 0.0973(19) Uani 1 1 d . . .
H3A H 0.6941 0.0976 0.7476 0.146 Uiso 1 1 calc R . .
H3B H 0.7539 0.1589 0.7019 0.146 Uiso 1 1 calc R . .
H3C H 0.6496 0.1232 0.6611 0.146 Uiso 1 1 calc R . .
C4 C 0.6394(3) 0.2215(3) 0.7376(2) 0.0515(11) Uani 1 1 d . . .
O O 0.54197(17) 0.19696(17) 0.75433(13) 0.0487(7) Uani 1 1 d . . .
C0' C 0.4678(3) 0.1680(2) 0.6984(2) 0.0363(9) Uani 1 1 d . . .
O0 O 0.47370(18) 0.15581(17) 0.63109(14) 0.0500(7) Uani 1 1 d . . .
N1 N 0.3848(2) 0.15634(19) 0.72759(16) 0.0397(8) Uani 1 1 d . . .
H1 H 0.3857 0.1706 0.7752 0.048 Uiso 1 1 calc R . .
C1A C 0.2935(3) 0.1204(2) 0.6813(2) 0.0398(9) Uani 1 1 d . . .
C1' C 0.2551(2) 0.1771(3) 0.6095(2) 0.0365(9) Uani 1 1 d . . .
O1 O 0.21373(19) 0.14373(17) 0.54805(14) 0.0521(7) Uani 1 1 d . . .
C1B1 C 0.2147(3) 0.1225(3) 0.7327(2) 0.0519(11) Uani 1 1 d . . .
H1B1 H 0.2047 0.1815 0.7475 0.078 Uiso 1 1 calc R . .
H1B2 H 0.2369 0.0882 0.7786 0.078 Uiso 1 1 calc R . .
H1B3 H 0.1534 0.0993 0.7041 0.078 Uiso 1 1 calc R . .
C1B2 C 0.3090(3) 0.0271(3) 0.6577(2) 0.0561(11) Uani 1 1 d . . .
H1B4 H 0.3323 -0.0072 0.7035 0.084 Uiso 1 1 calc R . .
H1B5 H 0.3572 0.0258 0.6247 0.084 Uiso 1 1 calc R . .
H1B6 H 0.2472 0.0038 0.6300 0.084 Uiso 1 1 calc R . .
N2 N 0.2649(2) 0.2631(2) 0.61923(15) 0.0389(8) Uani 1 1 d . . .
H2 H 0.2955 0.2823 0.6637 0.047 Uiso 1 1 calc R . .
C2G C 0.2266(3) 0.3259(2) 0.5586(2) 0.0434(10) Uani 1 1 d . . .
H2G1 H 0.1721 0.3571 0.5739 0.052 Uiso 1 1 calc R . .
H2G2 H 0.1997 0.2943 0.5111 0.052 Uiso 1 1 calc R . .
C2B C 0.3021(2) 0.3926(2) 0.54025(18) 0.0348(9) Uani 1 1 d . . .
C2A C 0.3955(3) 0.3462(2) 0.52392(19) 0.0383(9) Uani 1 1 d . . .
H2A1 H 0.4439 0.3904 0.5180 0.046 Uiso 1 1 calc R . .
H2A2 H 0.4236 0.3121 0.5696 0.046 Uiso 1 1 calc R . .
C2' C 0.3826(2) 0.2873(3) 0.4541(2) 0.0368(9) Uani 1 1 d . . .
O2 O 0.36599(19) 0.31644(17) 0.38715(13) 0.0502(7) Uani 1 1 d . . .
C2B1 C 0.2486(3) 0.4455(3) 0.4702(2) 0.0473(10) Uani 1 1 d . . .
H2B1 H 0.2336 0.4074 0.4252 0.057 Uiso 1 1 calc R . .
H2B2 H 0.1860 0.4662 0.4811 0.057 Uiso 1 1 calc R . .
C2G1 C 0.3068(3) 0.5226(3) 0.4498(3) 0.0656(13) Uani 1 1 d . . .
H2G3 H 0.2668 0.5547 0.4072 0.079 Uiso 1 1 calc R . .
H2G4 H 0.3661 0.5023 0.4329 0.079 Uiso 1 1 calc R . .
C2D C 0.3361(4) 0.5821(3) 0.5198(3) 0.0750(14) Uani 1 1 d . . .
H2D1 H 0.2767 0.6074 0.5330 0.090 Uiso 1 1 calc R . .
H2D2 H 0.3769 0.6291 0.5066 0.090 Uiso 1 1 calc R . .
C2G2 C 0.3933(3) 0.5332(3) 0.5901(3) 0.0612(12) Uani 1 1 d . . .
H2G5 H 0.4068 0.5719 0.6347 0.073 Uiso 1 1 calc R . .
H2G6 H 0.4564 0.5137 0.5792 0.073 Uiso 1 1 calc R . .
C2B2 C 0.3341(3) 0.4547(2) 0.6094(2) 0.0482(10) Uani 1 1 d . . .
H2B3 H 0.2753 0.4753 0.6269 0.058 Uiso 1 1 calc R . .
H2B4 H 0.3742 0.4227 0.6521 0.058 Uiso 1 1 calc R . .
N3 N 0.3894(2) 0.2017(2) 0.46883(15) 0.0376(7) Uani 1 1 d . . .
H3 H 0.3987 0.1850 0.5166 0.045 Uiso 1 1 calc R . .
C3A C 0.3818(3) 0.1352(2) 0.4083(2) 0.0414(9) Uani 1 1 d . . .
C3' C 0.2871(3) 0.1497(2) 0.3456(2) 0.0409(9) Uani 1 1 d . . .
O3 O 0.28881(19) 0.14645(18) 0.27606(14) 0.0562(8) Uani 1 1 d . . .
C3B1 C 0.3712(3) 0.0466(3) 0.4468(2) 0.0594(12) Uani 1 1 d . . .
H3B1 H 0.3126 0.0469 0.4691 0.089 Uiso 1 1 calc R . .
H3B2 H 0.4284 0.0363 0.4871 0.089 Uiso 1 1 calc R . .
H3B3 H 0.3659 0.0015 0.4084 0.089 Uiso 1 1 calc R . .
C3B2 C 0.4738(3) 0.1364(3) 0.3719(2) 0.0625(12) Uani 1 1 d . . .
H3B4 H 0.5318 0.1267 0.4116 0.094 Uiso 1 1 calc R . .
H3B5 H 0.4789 0.1919 0.3478 0.094 Uiso 1 1 calc R . .
H3B6 H 0.4687 0.0914 0.3332 0.094 Uiso 1 1 calc R . .
N4 N 0.2038(2) 0.1618(2) 0.37322(17) 0.0464(8) Uani 1 1 d . . .
H4 H 0.2077 0.1617 0.4229 0.056 Uiso 1 1 calc R . .
C4G C 0.1072(3) 0.1750(3) 0.3234(2) 0.0560(11) Uani 1 1 d . . .
H4G1 H 0.1165 0.1848 0.2705 0.067 Uiso 1 1 calc R . .
H4G2 H 0.0778 0.2272 0.3402 0.067 Uiso 1 1 calc R . .
C4B C 0.0343(3) 0.0995(3) 0.3227(2) 0.0527(11) Uani 1 1 d . . .
C4A C 0.0143(3) 0.0819(3) 0.4047(3) 0.0662(13) Uani 1 1 d . . .
H4A1 H -0.0268 0.0303 0.4019 0.079 Uiso 1 1 calc R . .
H4A2 H 0.0774 0.0683 0.4384 0.079 Uiso 1 1 calc R . .
C4' C -0.0338(4) 0.1514(4) 0.4428(3) 0.0817(15) Uani 1 1 d . . .
O4 O -0.0257(4) 0.2275(3) 0.4351(3) 0.145(2) Uani 1 1 d . . .
C4B1 C -0.0636(3) 0.1231(3) 0.2669(3) 0.0746(14) Uani 1 1 d . . .
H4B1 H -0.1143 0.0816 0.2739 0.090 Uiso 1 1 calc R . .
H4B2 H -0.0850 0.1802 0.2807 0.090 Uiso 1 1 calc R . .
C4G1 C -0.0551(4) 0.1238(5) 0.1822(3) 0.101(2) Uani 1 1 d . . .
H4G3 H -0.0107 0.1704 0.1736 0.122 Uiso 1 1 calc R . .
H4G4 H -0.1199 0.1354 0.1502 0.122 Uiso 1 1 calc R . .
C4D C -0.0161(4) 0.0381(5) 0.1574(3) 0.116(2) Uani 1 1 d . . .
H4D1 H -0.0639 -0.0076 0.1603 0.139 Uiso 1 1 calc R . .
H4D2 H -0.0076 0.0424 0.1037 0.139 Uiso 1 1 calc R . .
C4G2 C 0.0822(4) 0.0154(4) 0.2093(3) 0.0914(17) Uani 1 1 d . . .
H4G5 H 0.1321 0.0571 0.2009 0.110 Uiso 1 1 calc R . .
H4G6 H 0.1031 -0.0417 0.1952 0.110 Uiso 1 1 calc R . .
C4B2 C 0.0751(3) 0.0155(3) 0.2948(3) 0.0677(13) Uani 1 1 d . . .
H4B3 H 0.1408 0.0052 0.3258 0.081 Uiso 1 1 calc R . .
H4B4 H 0.0329 -0.0324 0.3041 0.081 Uiso 1 1 calc R . .
O0M O -0.0915(4) 0.1200(3) 0.4866(3) 0.152(2) Uani 1 1 d . . .
C0M C -0.1401(8) 0.1813(6) 0.5299(5) 0.232(6) Uani 1 1 d . . .
H0M1 H -0.1794 0.1502 0.5606 0.347 Uiso 1 1 calc R . .
H0M2 H -0.1822 0.2192 0.4942 0.347 Uiso 1 1 calc R . .
H0M3 H -0.0908 0.2153 0.5636 0.347 Uiso 1 1 calc R . .
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
C1 C4 1.512(5) . ?
C2 C4 1.500(6) . ?
C3 C4 1.510(6) . ?
C4 O 1.473(4) . ?
O C0' 1.343(4) . ?
C0' O0 1.209(4) . ?
C0' N1 1.349(4) . ?
N1 C1A 1.462(4) . ?
C1A C1B2 1.518(5) . ?
C1A C1' 1.535(5) . ?
C1A C1B1 1.536(5) . ?
C1' O1 1.225(4) . ?
C1' N2 1.337(4) . ?
N2 C2G 1.454(4) . ?
C2G C2B 1.536(5) . ?
C2B C2B1 1.533(5) . ?
C2B C2B2 1.536(5) . ?
C2B C2A 1.542(5) . ?
C2A C2' 1.502(5) . ?
C2' O2 1.233(4) . ?
C2' N3 1.341(4) . ?
C2B1 C2G1 1.510(6) . ?
C2G1 C2D 1.518(6) . ?
C2D C2G2 1.521(6) . ?
C2G2 C2B2 1.529(5) . ?
N3 C3A 1.461(4) . ?
C3A C3B2 1.522(5) . ?
C3A C3B1 1.538(5) . ?
C3A C3' 1.545(5) . ?
C3' O3 1.222(4) . ?
C3' N4 1.339(4) . ?
N4 C4G 1.452(4) . ?
C4G C4B 1.530(5) . ?
C4B C4B2 1.526(6) . ?
C4B C4A 1.536(6) . ?
C4B C4B1 1.541(5) . ?
C4A C4' 1.481(7) . ?
C4' O4 1.186(6) . ?
C4' O0M 1.297(6) . ?
C4B1 C4G1 1.509(7) . ?
C4G1 C4D 1.517(8) . ?
C4D C4G2 1.512(7) . ?
C4G2 C4B2 1.518(6) . ?
O0M C0M 1.450(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122853
