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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100972.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100972
loop_
_publ_author_name
'Vlassi, M.'
'Brueckner, H.'
'Kokkinidis, M.'
_publ_section_title
;
 Peptide with built-in conformational constraints: structure of
 Z-(Aib)₇-OtBu
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              560
_journal_page_last               564
_journal_paper_doi               10.1107/S0108768192007171
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C40 H65 N7 O10.2(H2 O1)'
_chemical_formula_sum            'C40 H69 N7 O12'
_chemical_formula_weight         803.1
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.32(3)
_cell_angle_beta                 77.00(3)
_cell_angle_gamma                79.70(2)
_cell_formula_units_Z            2
_cell_length_a                   10.082(3)
_cell_length_b                   15.523(5)
_cell_length_c                   16.301(5)
_cell_volume                     2445.7(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.61
_exptl_crystal_density_diffrn    1.09
_exptl_crystal_F_000             868
_cod_data_source_file            mu0298.cif
_cod_database_code               2100972
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1z .7983(4) -.2319(3) -.4311(2)
C2z .8450(6) -.2345(5) -.3588(4)
C3z .9349(6) -.1768(6) -.3463(5)
C4z .9688(8) -.1212(6) -.4090(5)
C5z .9308(8) -.1157(4) -.4826(6)
C6z .8408(6) -.1697(3) -.4920(3)
C7z .7071(6) -.2913(4) -.4537(3)
O8z .6407(4) -.3356(2) -.3809(2)
C9z .5250(4) -.2889(2) -.3342(2)
O10z .4775(3) -.2147(2) -.3513(2)
N1 .4737(3) -.3352(2) -.2665(2)
C1a .3440(3) -.3013(2) -.2088(2)
C1bL .3299(4) -.3626(2) -.1320(3)
C1bR .2217(4) -.2976(3) -.2495(3)
C1 .3472(3) -.2110(2) -.1775(2)
O1a .2430(2) -.15450(10) -.1634(2)
N2 .4691(2) -.19700(10) -.1653(2)
C2a .4845(3) -.1161(2) -.1289(2)
C2bL .6398(4) -.1168(2) -.1393(3)
C2bR .4121(4) -.1097(3) -.0357(3)
C2 .4295(3) -.0359(2) -.1769(3)
O2 .3869(2) .03590(10) -.1430(2)
N3 .4364(3) -.0454(2) -.2606(2)
C3a .3911(4) .0249(2) -.3152(3)
C3bR .4906(5) .0899(3) -.3329(6)
C3bL .3851(7) -.0173(3) -.3984(3)
C3 .2426(4) .0721(2) -.2793(2)
O3 .2067(3) .14880(10) -.2991(2)
N4 .1590(3) .0250(2) -.2295(2)
C4a .0150(3) .0594(2) -.1885(2)
C4bL -.0371(3) -.0099(2) -.1273(3)
C4bR -.0740(5) .0803(3) -.2541(3)
C4 .0044(3) .1418(2) -.1380(2)
O4 -.1067(2) .19240(10) -.1197(2)
N5 .1166(2) .15490(10) -.1129(2)
C5a .1190(3) .2333(2) -.0667(2)
C5bL .2707(3) .2373(2) -.0717(2)
C5bR .0423(4) .2293(2) .0237(2)
C5 .0610(3) .3170(2) -.1104(2)
O5 .0003(2) .38220(10) -.06920(10)
N6 .0868(2) .31610(10) -.1953(2)
C6a .0466(3) .3913(2) -.2473(2)
C6bL .0926(4) .3607(3) -.3397(2)
C6bR .1159(4) .4692(2) -.2347(3)
C6 -.1119(3) .4199(2) -.2310(2)
O6 -.1608(2) .49220(10) -.2555(2)
N7 -.1882(2) .3601(2) -.1994(2)
C7a -.3375(3) .3764(2) -.1891(3)
C7bR -.3850(4) .2869(3) -.1745(5)
C7bL -.4072(4) .4407(3) -.1180(3)
C7 -.3731(3) .4108(2) -.2737(3)
O7 -.4657(3) .4707(2) -.2785(2)
O1' -.2985(3) .3615(2) -.3368(2)
C1' -.3201(6) .3743(3) -.4243(4)
C2' -.4641(7) .3635(5) -.4249(6)
C3' -.2148(8) .2988(5) -.4696(5)
C4' -.2811(8) .4605(5) -.4574(4)
O1w -.2792(4) -.3441(2) -.1602(3)
O2w -.1736(5) .5535(2) -.0286(3)
H2 -.8145(6) .2816(5) .3106(4)
H3 -.9733(6) .1794(6) .2893(5)
H4 -1.0330(8) .0758(6) .3989(5)
H5 -.9667(8) .0703(4) .5312(6)
H6 -.8026(6) .1645(3) .5492(3)
H7A -.6286(6) .2518(4) .4812(3)
H7B -.7696(6) .3393(4) .4987(3)
H11 -.510(4) .392(2) .268(3)
H13A -.2345(4) .3393(2) .0876(3)
H13B -.3287(4) .4278(2) .1519(3)
H13C -.4160(4) .3640(2) .1025(3)
H14A -.1277(4) .2721(3) .2048(3)
H14B -.2333(4) .2554(3) .3043(3)
H14C -.2168(4) .3626(3) .2680(3)
H17 -.537(3) .2367(17) .1756(18)
H19A -.6552(4) .0577(2) .1132(3)
H19B -.6844(4) .1730(2) .1068(3)
H19C -.6892(4) .1203(2) .2054(3)
H20A -.4252(4) .0495(3) .0103(3)
H20B -.3033(4) .1103(3) .0293(3)
H20C -.4565(4) .1646(3) .0017(3)
H23 -.481(7) .102(4) .287(5)
H25A -.4557(5) -.1418(3) .3736(6)
H25B -.4947(5) -.1173(3) .2740(6)
H25C -.5924(5) -.0567(3) .3630(6)
H26A -.3514(7) -.0330(3) .4409(3)
H26B -.4869(7) .0515(3) .4271(3)
H26C -.3137(7) .0630(3) .3852(3)
H29 -.196(3) .0324(19) .220(2)
H31A .1431(3) -.0135(2) .0962(3)
H31B .0313(3) .0691(2) .1612(3)
H31C -.0256(3) .0235(2) .0810(3)
H32A .1794(5) -.1055(3) .2230(3)
H32B .0340(5) -.1287(3) .2978(3)
H32C .0711(5) -.0214(3) .2877(3)
H35 -.197(3) -.1127(17) .1270(19)
H37A -.2776(3) -.2944(2) .0385(2)
H37B -.3179(3) -.1791(2) .0430(2)
H37C -.3240(3) -.2413(2) .1367(2)
H38A -.0462(4) -.2879(2) -.0556(2)
H38B .0642(4) -.2247(2) -.0260(2)
H38C -.0898(4) -.1727(2) -.0545(2)
H41 -.126(4) -.257(3) .221(3)
H43A -.0649(4) -.4145(3) .3806(2)
H43B -.2032(4) -.3392(3) .3553(2)
H43C -.0416(4) -.3072(3) .3480(2)
H44A -.0840(4) -.5233(2) .2740(3)
H44B -.0852(4) -.4888(2) .1695(3)
H44C -.2268(4) -.4499(2) .2518(3)
H47 .159(3) -.304(2) .190(2)
H49A .4950(4) -.2954(3) .1703(5)
H49B .3314(4) -.2439(3) .2262(5)
H49C .3617(4) -.2587(3) .1165(5)
H50A .5177(4) -.4516(3) .1122(3)
H50B .3830(4) -.4139(3) .0597(3)
H50C .3700(4) -.5020(3) .1317(3)
H55A .4815(7) -.3728(5) .4880(6)
H55B .4794(7) -.2985(5) .4028(6)
H55C .5359(7) -.4115(5) .3837(6)
H56A .2191(8) -.3005(5) .5352(5)
H56B .1128(8) -.3066(5) .4641(5)
H56C .2368(8) -.2368(5) .4422(5)
H57A .2964(8) -.4706(5) .5208(4)
H57B .3451(8) -.5127(5) .4177(4)
H57C .1739(8) -.4600(5) .4574(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1a C1bL 107.3(2)
C1 C1a C1bL 107.3(3)
N1 C1a C1bR 111.5(3)
C1 C1a C1bR 110.1(3)
N2 C2a C2bL 107.4(2)
C2 C2a C2bL 106.5(3)
N2 C2a C2bR 111.0(3)
C2 C2a C2bR 110.3(3)
N3 C3a C3bL 107.3(3)
C3 C3a C3bL 105.3(4)
N3 C3a C3bR 110.8(4)
C3 C3a C3bR 110.6(3)
N4 C4a C4bL 107.5(2)
C4 C4a C4bL 107.6(3)
N4 C4a C4bR 110.5(3)
C4 C4a C4bR 109.3(2)
N5 C5a C5bL 106.6(2)
C5 C5a C5bL 106.1(2)
N5 C5a C5bR 111.3(2)
C5 C5a C5bR 111.0(2)
N6 C6a C6bL 106.7(2)
C6 C6a C6bL 105.8(3)
N6 C6a C6bR 111.4(3)
C6 C6a C6bR 110.4(2)
N7 C7a C7bL 111.3(4)
C7 C7a C7bL 111.2(3)
N7 C7a C7bR 107.1(2)
C7 C7a C7bR 105.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1a 1.456(4)
C1a C1bL 1.533(5)
C1a C1bR 1.518(6)
C1a C1 1.522(4)
N2 C2a 1.462(4)
C2a C2bL 1.534(5)
C2a C2bR 1.529(5)
C2a C2 1.526(4)
N3 C3a 1.451(5)
C3a C3bL 1.551(7)
C3a C3bR 1.520(6)
C3a C3 1.541(5)
N4 C4a 1.470(3)
C4a C4bL 1.515(5)
C4a C4bR 1.532(6)
C4a C4 1.528(4)
N5 C5a 1.468(4)
C5a C5bL 1.526(4)
C5a C5bR 1.507(4)
C5a C5 1.539(4)
N6 C6a 1.463(4)
C6a C6bL 1.544(5)
C6a C6bR 1.543(5)
C6a C6 1.545(4)
N7 C7a 1.453(4)
C7a C7bL 1.525(6)
C7a C7bR 1.539(5)
C7a C7 1.549(7)
_cod_duplicate_entry 2100971
