#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/06/2010657.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_2010657
loop_
_publ_author_name
'G\"orbitz, Carl Henrik'
_publ_section_title
;
L-Methionyl-L-alanine--2-propanol (1/2)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e64
_journal_page_last               e65
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C8 H16 N2 O3 S, 2C3 H8 O1'
_chemical_formula_sum            'C14 H32 N2 O5 S'
_chemical_formula_weight         340.48
_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                 97.5940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9277(2)
_cell_length_b                   16.4556(3)
_cell_length_c                   12.4895(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2022.47(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.118
_[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               2010657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1A .2282(2) .17232(14) .84163(16) .0915(6) Uani d D 1 . . S
O1A -.0601(3) .1049(2) .4775(4) .0619(11) Uani d D 1 . . O
O2A .2888(3) -.0977(2) .5129(4) .0611(11) Uani d D 1 . . O
O3A .1201(3) -.18671(18) .5102(4) .0618(11) Uani d D 1 . . O
N1A .1041(4) .2411(2) .4313(3) .0439(10) Uani d D 1 . . N
H1A .1704 .2791 .4301 .066 Uiso calc R 1 . . H
H2A .0297 .2645 .4540 .066 Uiso calc R 1 . . H
H3A .0813 .2204 .3638 .066 Uiso calc R 1 . . H
N2A .1305(3) .02973(19) .4767(3) .0426(10) Uani d D 1 . . N
H4A .2193 .0313 .4783 .051 Uiso calc R 1 . . H
C1A .1548(4) .1741(2) .5073(4) .0432(12) Uani d D 1 . . C
H11A .2500 .1600 .4965 .052 Uiso calc R 1 . . H
C2A .1533(5) .2042(3) .6219(4) .0480(12) Uani d D 1 . . C
H21A .0582 .2105 .6363 .058 Uiso calc R 1 . . H
H22A .1980 .2580 .6305 .058 Uiso calc R 1 . . H
C3A .2290(7) .1430(3) .7041(5) .0744(18) Uani d D 1 . . C
H31A .3243 .1379 .6897 .089 Uiso calc R 1 . . H
H32A .1857 .0890 .6927 .089 Uiso calc R 1 . . H
C4A .3376(8) .2583(5) .8515(6) .097(2) Uani d D 1 . . C
H41A .3473 .2797 .9253 .145 Uiso calc R 1 . . H
H42A .2990 .3003 .8010 .145 Uiso calc R 1 . . H
H43A .4270 .2422 .8335 .145 Uiso calc R 1 . . H
C5A .0644(4) .0993(2) .4851(4) .0420(12) Uani d D 1 . . C
C6A .0628(4) -.0490(2) .4651(4) .0474(13) Uani d D 1 . . C
H61A -.0095 -.0504 .5136 .057 Uiso calc R 1 . . H
C7A -.0025(6) -.0630(3) .3503(5) .0719(18) Uani d D 1 . . C
H71A -.0611 -.0167 .3264 .108 Uiso calc R 1 . . H
H72A -.0572 -.1127 .3469 .108 Uiso calc R 1 . . H
H73A .0683 -.0686 .3030 .108 Uiso calc R 1 . . H
C8A .1668(4) -.1154(2) .5006(4) .0490(13) Uani d D 1 . . C
S1B .2703(2) .66958(15) .16478(17) .0916(6) Uani d D 1 . . S
O1B .5559(3) .6103(2) .5374(3) .0586(11) Uani d D 1 . . O
O2B .2226(3) .4381(2) .4017(3) .0586(10) Uani d D 1 . . O
O3B .3336(3) .33245(18) .4827(3) .0549(10) Uani d D 1 . . O
N1B .4242(4) .7599(2) .5637(3) .0458(11) Uani d D 1 . . N
H1B .3760 .8066 .5499 .069 Uiso calc R 1 . . H
H2B .5095 .7667 .5459 .069 Uiso calc R 1 . . H
H3B .4294 .7476 .6352 .069 Uiso calc R 1 . . H
N2B .3525(3) .54732(19) .5299(4) .0470(11) Uani d D 1 . . N
H4B .2641 .5542 .5260 .056 Uiso calc R 1 . . H
C1B .3547(4) .6919(2) .4980(4) .0440(13) Uani d D 1 . . C
H11B .2590 .6867 .5140 .053 Uiso calc R 1 . . H
C2B .3545(5) .7129(3) .3797(4) .0520(13) Uani d D 1 . . C
H21B .4487 .7114 .3619 .062 Uiso calc R 1 . . H
H22B .3190 .7687 .3660 .062 Uiso calc R 1 . . H
C3B .2648(6) .6517(3) .3058(5) .0714(17) Uani d D 1 . . C
H31B .1696 .6560 .3207 .086 Uiso calc R 1 . . H
H32B .2965 .5957 .3239 .086 Uiso calc R 1 . . H
C4B .1806(9) .7636(5) .1482(7) .118(3) Uani d D 1 . . C
H41B .1719 .7803 .0722 .177 Uiso calc R 1 . . H
H42B .2306 .8053 .1932 .177 Uiso calc R 1 . . H
H43B .0899 .7569 .1699 .177 Uiso calc R 1 . . H
C5B .4308(4) .6124(2) .5257(4) .0437(13) Uani d D 1 . . C
C6B .4068(4) .4650(2) .5406(4) .0481(14) Uani d D 1 . . C
H61B .4965 .4652 .5124 .058 Uiso calc R 1 . . H
C7B .4315(6) .4376(3) .6569(5) .0687(17) Uani d D 1 . . C
H71B .5002 .4725 .6973 .103 Uiso calc R 1 . . H
H72B .4636 .3812 .6601 .103 Uiso calc R 1 . . H
H73B .3466 .4411 .6887 .103 Uiso calc R 1 . . H
C8B .3124(4) .4089(2) .4687(4) .0448(12) Uani d D 1 . . C
O1C .4489(5) .7337(3) .7847(4) .0997(17) Uani d PD .677(18) A 1 O
H1C .4850 .7703 .8272 .150 Uiso d R 1 A 1 H
C1C .2379(11) .6617(11) .7601(11) .135(6) Uani d PDU .677(18) A 1 C
H11C .2754 .6147 .7259 .203 Uiso calc PR .677(18) A 1 H
H12C .2070 .7023 .7048 .203 Uiso calc PR .677(18) A 1 H
H13C .1610 .6443 .7962 .203 Uiso calc PR .677(18) A 1 H
C2C .3459(9) .6983(7) .8417(9) .090(7) Uani d PDU .677(18) A 1 C
H21C .3056 .7407 .8853 .108 Uiso calc PR .677(18) A 1 H
C3C .4142(15) .6342(8) .9137(11) .123(6) Uani d PDU .677(18) A 1 C
H31C .4580 .5950 .8704 .185 Uiso calc PR .677(18) A 1 H
H32C .3467 .6063 .9510 .185 Uiso calc PR .677(18) A 1 H
H33C .4830 .6593 .9671 .185 Uiso calc PR .677(18) A 1 H
O12C .4489(5) .7337(3) .7847(4) .0997(17) Uani d PD .323(18) A 2 O
C12C .2162(14) .7400(19) .807(3) .156(16) Uiso d PD .323(18) A 2 C
H14C .2148 .7991 .8159 .234 Uiso calc PR .323(18) A 2 H
H15C .1451 .7153 .8435 .234 Uiso calc PR .323(18) A 2 H
H16C .1998 .7268 .7295 .234 Uiso calc PR .323(18) A 2 H
C22C .3523(15) .7074(12) .8542(14) .108(19) Uiso d PD .323(18) A 2 C
H22C .3780 .7290 .9289 .130 Uiso calc PR .323(18) A 2 H
C32C .352(3) .6171(12) .855(3) .131(13) Uiso d PD .323(18) A 2 C
H34C .4441 .5971 .8778 .196 Uiso calc PR .323(18) A 2 H
H35C .3191 .5968 .7827 .196 Uiso calc PR .323(18) A 2 H
H36C .2916 .5978 .9060 .196 Uiso calc PR .323(18) A 2 H
O1D .5978(4) -.1430(2) .8885(3) .0759(12) Uani d D 1 . . O
H1D .6699 -.1342 .8604 .114 Uiso d R 1 . . H
C1D .4878(8) -.0328(5) .7862(6) .115(3) Uani d D 1 . . C
H11D .5651 -.0176 .7491 .172 Uiso calc R 1 . . H
H12D .4297 .0148 .7915 .172 Uiso calc R 1 . . H
H13D .4353 -.0757 .7453 .172 Uiso calc R 1 . . H
C2D .5387(7) -.0632(4) .8970(6) .093(2) Uani d D 1 . . C
H21D .6106 -.0253 .9313 .111 Uiso calc R 1 . . H
C3D .4306(8) -.0697(6) .9676(7) .123(3) Uani d D 1 . . C
H31D .4719 -.0784 1.0424 .184 Uiso calc R 1 . . H
H32D .3712 -.1157 .9441 .184 Uiso calc R 1 . . H
H33D .3771 -.0195 .9629 .184 Uiso calc R 1 . . H
O1E .1652(4) .3782(2) .2026(3) .0696(11) Uani d PD .896(13) B 1 O
H1E .1821 .3987 .2654 .104 Uiso d R 1 B 1 H
C1E -.0471(9) .4478(8) .1984(10) .144(5) Uani d PDU .896(13) B 1 C
H11E -.0260 .4860 .2584 .216 Uiso calc PR .896(13) B 1 H
H12E -.0750 .3956 .2263 .216 Uiso calc PR .896(13) B 1 H
H13E -.1212 .4697 .1468 .216 Uiso calc PR .896(13) B 1 H
C2E .0755(8) .4357(5) .1434(6) .098(3) Uani d PD .896(13) B 1 C
H21E .1239 .4888 .1409 .117 Uiso calc PR .896(13) B 1 H
C3E .0437(11) .4037(6) .0316(6) .122(4) Uani d PDU .896(13) B 1 C
H31E .1134 .4219 -.0118 .182 Uiso calc PR .896(13) B 1 H
H32E -.0453 .4239 -.0006 .182 Uiso calc PR .896(13) B 1 H
H33E .0422 .3442 .0336 .182 Uiso calc PR .896(13) B 1 H
O12E .1652(4) .3782(2) .2026(3) .0696(11) Uani d PD .104(13) B 2 O
C12E -.003(7) .482(4) .209(9) .140 Uiso d PD .104(13) B 2 C
H14E .0663 .5228 .2324 .210 Uiso calc PR .104(13) B 2 H
H15E -.0300 .4543 .2724 .210 Uiso calc PR .104(13) B 2 H
H16E -.0820 .5077 .1681 .210 Uiso calc PR .104(13) B 2 H
C22E .055(4) .420(3) .139(4) .096 Uiso d PD .104(13) B 2 C
H22E .0903 .4488 .0774 .115 Uiso calc PR .104(13) B 2 H
C32E -.048(5) .359(5) .096(7) .120 Uiso d PD .104(13) B 2 C
H34E -.0067 .3204 .0501 .180 Uiso calc PR .104(13) B 2 H
H35E -.1246 .3863 .0533 .180 Uiso calc PR .104(13) B 2 H
H36E -.0797 .3299 .1562 .180 Uiso calc PR .104(13) B 2 H
O1F .1040(7) .2156(3) .2105(5) .090(2) Uani d PD .806(7) C 1 O
H1F .0939 .2593 .1742 .136 Uiso d PR .806(7) C 1 H
C1F .0579(10) .1151(7) .0724(9) .119(4) Uani d PDU .806(7) C 1 C
H11F -.0019 .1537 .0294 .178 Uiso calc PR .806(7) C 1 H
H12F .0049 .0833 .1183 .178 Uiso calc PR .806(7) C 1 H
H13F .0992 .0785 .0240 .178 Uiso calc PR .806(7) C 1 H
C2F .1679(7) .1609(5) .1421(6) .077(3) Uani d PD .806(7) C 1 C
H21F .2253 .1919 .0962 .116 Uiso calc PR .806(7) C 1 H
C3F .2533(13) .1028(7) .2137(10) .146(5) Uani d PDU .806(7) C 1 C
H31F .3318 .1317 .2518 .219 Uiso calc PR .806(7) C 1 H
H32F .2850 .0592 .1699 .219 Uiso calc PR .806(7) C 1 H
H33F .1992 .0796 .2664 .219 Uiso calc PR .806(7) C 1 H
O12F .228(3) .1562(15) .2713(19) .092 Uiso d PD .194(7) C 2 O
H2F .3021 .1328 .2963 .138 Uiso d PR .194(7) C 2 H
C12F .259(5) .055(2) .140(3) .120 Uiso d PD .194(7) C 2 C
H34F .3538 .0481 .1724 .180 Uiso calc PR .194(7) C 2 H
H35F .2513 .0436 .0623 .180 Uiso calc PR .194(7) C 2 H
H36F .2010 .0175 .1739 .180 Uiso calc PR .194(7) C 2 H
C22F .215(3) .1408(16) .1567(19) .080 Uiso d PD .194(7) C 2 C
H22F .2736 .1794 .1217 .120 Uiso calc PR .194(7) C 2 H
C32F .070(5) .154(3) .113(4) .150 Uiso d PD .194(7) C 2 C
H37F .0445 .2101 .1250 .225 Uiso calc PR .194(7) C 2 H
H38F .0127 .1170 .1489 .225 Uiso calc PR .194(7) C 2 H
H39F .0570 .1424 .0349 .225 Uiso calc PR .194(7) C 2 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
S1A .1140(15) .1014(13) .0610(12) -.0102(11) .0188(11) .0088(10)
O1A .0345(18) .0431(16) .109(4) -.0002(14) .011(2) -.002(2)
O2A .0407(19) .0439(17) .099(3) -.0004(14) .011(2) .0034(19)
O3A .047(2) .0397(17) .102(3) -.0004(14) .022(2) .0054(19)
N1A .041(2) .0417(19) .050(3) -.0014(16) .009(2) -.0027(18)
N2A .0286(18) .0379(19) .062(3) .0023(15) .0075(19) .0002(19)
C1A .030(2) .039(2) .061(4) .0011(18) .009(2) .003(2)
C2A .051(3) .046(2) .045(4) .001(2) .003(3) .001(2)
C3A .088(4) .060(3) .077(5) -.004(3) .018(4) .000(3)
C4A .116(6) .108(5) .064(6) -.010(5) .005(5) -.011(4)
C5A .030(2) .040(2) .056(4) .0013(18) .006(2) -.002(2)
C6A .036(2) .038(2) .069(4) -.0021(18) .010(3) .002(2)
C7A .063(3) .056(3) .091(5) -.007(3) -.012(3) .005(3)
C8A .039(3) .043(2) .068(4) -.0029(19) .015(3) .002(2)
S1B .1044(14) .1030(13) .0684(13) .0003(11) .0158(11) -.0068(11)
O1B .0354(18) .0421(16) .098(3) .0005(14) .0091(19) .0030(19)
O2B .050(2) .0557(19) .068(3) .0024(16) -.001(2) -.0111(18)
O3B .0479(19) .0415(18) .077(3) -.0033(14) .0141(19) -.0047(17)
N1B .042(2) .0383(19) .057(3) -.0043(15) .008(2) -.0017(19)
N2B .0316(19) .0384(19) .070(3) -.0002(15) .004(2) -.0010(19)
C1B .029(2) .042(2) .061(4) -.0045(17) .005(2) -.006(2)
C2B .046(3) .050(3) .057(4) -.001(2) .000(3) .001(3)
C3B .081(4) .065(3) .070(5) -.004(3) .019(4) -.006(3)
C4B .143(7) .118(6) .085(7) .021(6) -.017(6) .023(5)
C5B .033(2) .033(2) .065(4) .0003(18) .007(2) .001(2)
C6B .034(2) .035(2) .073(4) .0008(18) .000(3) -.004(2)
C7B .080(4) .058(3) .065(5) .009(3) -.002(3) -.002(3)
C8B .032(2) .049(2) .055(4) .0028(19) .010(2) -.005(2)
O1C .140(4) .104(4) .060(3) -.049(3) .031(3) -.010(3)
C1C .107(8) .175(11) .129(10) -.031(7) .038(7) .003(8)
C2C .117(11) .090(9) .073(9) -.014(5) .049(7) -.021(6)
C3C .148(9) .139(9) .086(8) -.004(7) .026(7) .016(7)
O12C .140(4) .104(4) .060(3) -.049(3) .031(3) -.010(3)
O1D .094(3) .076(2) .057(3) .000(2) .006(2) .003(2)
C1D .116(7) .114(7) .110(8) .033(5) -.004(6) .019(6)
C2D .102(5) .080(4) .092(6) .010(4) -.002(5) -.017(4)
C3D .135(7) .140(8) .101(8) .007(6) .044(6) -.011(6)
O1E .073(2) .065(2) .065(3) .0094(19) -.014(2) -.009(2)
C1E .116(7) .161(8) .151(8) .049(6) -.001(6) .001(7)
C2E .098(6) .096(6) .085(7) .029(5) -.036(5) -.013(5)
C3E .136(7) .125(7) .085(7) .025(6) -.053(5) -.016(5)
O12E .073(2) .065(2) .065(3) .0094(19) -.014(2) -.009(2)
O1F .150(6) .067(3) .061(4) -.012(3) .040(4) -.015(3)
C1F .108(6) .141(7) .106(7) -.016(6) .008(6) -.026(6)
C2F .086(7) .086(6) .064(6) -.007(5) .023(5) -.007(5)
C3F .161(8) .160(8) .119(8) .048(7) .028(7) .010(7)
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
S1A C4A . 1.778(7) ?
S1A C3A . 1.785(6) ?
O1A C5A . 1.230(4) ?
O2A C8A . 1.236(4) ?
O3A C8A . 1.274(4) ?
N1A C1A . 1.497(5) ?
N1A H1A . .9100 ?
N1A H2A . .9100 ?
N1A H3A . .9100 ?
N2A C5A . 1.331(4) ?
N2A C6A . 1.458(5) ?
N2A H4A . .8800 ?
C1A C2A . 1.516(6) ?
C1A C5A . 1.527(5) ?
C1A H11A . 1.0000 ?
C2A C3A . 1.559(6) ?
C2A H21A . .9900 ?
C2A H22A . .9900 ?
C3A H31A . .9900 ?
C3A H32A . .9900 ?
C4A H41A . .9800 ?
C4A H42A . .9800 ?
C4A H43A . .9800 ?
C6A C7A . 1.511(7) ?
C6A C8A . 1.527(5) ?
C6A H61A . 1.0000 ?
C7A H71A . .9800 ?
C7A H72A . .9800 ?
C7A H73A . .9800 ?
S1B C4B . 1.784(7) ?
S1B C3B . 1.794(6) ?
O1B C5B . 1.232(4) ?
O2B C8B . 1.237(5) ?
O3B C8B . 1.284(4) ?
N1B C1B . 1.500(5) ?
N1B H1B . .9100 ?
N1B H2B . .9100 ?
N1B H3B . .9100 ?
N2B C5B . 1.329(4) ?
N2B C6B . 1.457(4) ?
N2B H4B . .8800 ?
C1B C2B . 1.517(6) ?
C1B C5B . 1.527(5) ?
C1B H11B . 1.0000 ?
C2B C3B . 1.562(6) ?
C2B H21B . .9900 ?
C2B H22B . .9900 ?
C3B H31B . .9900 ?
C3B H32B . .9900 ?
C4B H41B . .9800 ?
C4B H42B . .9800 ?
C4B H43B . .9800 ?
C6B C7B . 1.510(7) ?
C6B C8B . 1.521(5) ?
C6B H61B . 1.0000 ?
C7B H71B . .9800 ?
C7B H72B . .9800 ?
C7B H73B . .9800 ?
O1C C2C . 1.443(6) ?
O1C H1C . .8511 ?
C1C C2C . 1.504(9) ?
C1C H11C . .9800 ?
C1C H12C . .9800 ?
C1C H13C . .9800 ?
C2C C3C . 1.490(9) ?
C2C H21C . 1.0000 ?
C3C H31C . .9800 ?
C3C H32C . .9800 ?
C3C H33C . .9800 ?
C12C C22C . 1.501(9) ?
C12C H14C . .9800 ?
C12C H15C . .9800 ?
C12C H16C . .9800 ?
C22C C32C . 1.487(9) ?
C22C H22C . 1.0000 ?
C32C H34C . .9800 ?
C32C H35C . .9800 ?
C32C H36C . .9800 ?
O1D C2D . 1.449(6) ?
O1D H1D . .8504 ?
C1D C2D . 1.495(7) ?
C1D H11D . .9800 ?
C1D H12D . .9800 ?
C1D H13D . .9800 ?
C2D C3D . 1.480(8) ?
C2D H21D . 1.0000 ?
C3D H31D . .9800 ?
C3D H32D . .9800 ?
C3D H33D . .9800 ?
O1E C2E . 1.436(6) ?
O1E H1E . .8502 ?
C1E C2E . 1.488(8) ?
C1E H11E . .9800 ?
C1E H12E . .9800 ?
C1E H13E . .9800 ?
C2E C3E . 1.486(8) ?
C2E H21E . 1.0000 ?
C3E H31E . .9800 ?
C3E H32E . .9800 ?
C3E H33E . .9800 ?
C12E C22E . 1.498(9) ?
C12E H14E . .9800 ?
C12E H15E . .9800 ?
C12E H16E . .9800 ?
C22E C32E . 1.486(9) ?
C22E H22E . 1.0000 ?
C32E H34E . .9800 ?
C32E H35E . .9800 ?
C32E H36E . .9800 ?
O1F C2F . 1.445(6) ?
O1F H1F . .8491 ?
C1F C2F . 1.505(8) ?
C1F H11F . .9800 ?
C1F H12F . .9800 ?
C1F H13F . .9800 ?
C2F C3F . 1.493(8) ?
C2F H21F . 1.0000 ?
C3F H31F . .9800 ?
C3F H32F . .9800 ?
C3F H33F . .9800 ?
C3F H2F . 1.1882 ?
O12F C22F . 1.442(8) ?
O12F H2F . .8497 ?
C12F C22F . 1.500(9) ?
C12F H34F . .9800 ?
C12F H35F . .9800 ?
C12F H36F . .9800 ?
C22F C32F . 1.487(9) ?
C22F H22F . 1.0000 ?
C32F H37F . .9800 ?
C32F H38F . .9800 ?
C32F H39F . .9800 ?