#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100218.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_4100218
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051104i
_journal_year                    2005
_chemical_formula_sum            'C20 H30 N2 O3 S'
_chemical_formula_weight         378.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.661(1)
_cell_angle_beta                 96.933(1)
_cell_angle_gamma                103.407(1)
_cell_formula_units_Z            4
_cell_length_a                   11.2030(2)
_cell_length_b                   13.3349(2)
_cell_length_c                   14.7243(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2105.74(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.194
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4100218
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.83631(15) 0.14320(15) 0.95735(12) 0.0280(4) Uani 1 1 d . . .
C2 C 0.74661(19) 0.17657(16) 0.90544(14) 0.0274(5) Uani 1 1 d . . .
C3 C 0.7959(2) 0.27502(17) 0.88706(15) 0.0338(5) Uani 1 1 d . . .
H3 H 0.7534 0.3163 0.8515 0.041 Uiso 1 1 d R . .
C4 C 0.92336(19) 0.30484(16) 0.93037(15) 0.0304(5) Uani 1 1 d . . .
C5 C 1.0214(2) 0.39311(17) 0.93566(16) 0.0372(6) Uani 1 1 d . . .
H5 H 1.0085 0.4527 0.9079 0.045 Uiso 1 1 d R . .
C6 C 1.1356(2) 0.39348(18) 0.98201(16) 0.0379(6) Uani 1 1 d . . .
H6 H 1.2028 0.4542 0.9863 0.045 Uiso 1 1 d R . .
C7 C 1.1560(2) 0.30765(18) 1.02297(15) 0.0361(6) Uani 1 1 d . . .
H7 H 1.2377 0.3098 1.0531 0.043 Uiso 1 1 d R . .
C8 C 1.06136(19) 0.21972(17) 1.01984(14) 0.0305(5) Uani 1 1 d . . .
H8 H 1.0748 0.1610 1.0487 0.037 Uiso 1 1 d R . .
C9 C 0.94536(18) 0.21960(16) 0.97316(14) 0.0269(5) Uani 1 1 d . . .
C10 C 0.62042(18) 0.10368(16) 0.87418(14) 0.0287(5) Uani 1 1 d . . .
H10 H 0.6188 0.0410 0.9015 0.034 Uiso 1 1 d R . .
C11 C 0.51678(18) 0.14919(16) 0.90705(14) 0.0258(5) Uani 1 1 d . . .
H11 H 0.5113 0.2080 0.8756 0.031 Uiso 1 1 d R . .
N12 N 0.39888(15) 0.06960(14) 0.88208(12) 0.0257(4) Uani 1 1 d . . .
S13 S 0.26897(5) 0.10219(4) 0.89998(4) 0.02557(14) Uani 1 1 d . . .
O14 O 0.22411(13) 0.05565(11) 0.98157(10) 0.0311(3) Uani 1 1 d . . .
C15 C 0.16591(19) 0.02361(16) 0.79814(14) 0.0292(5) Uani 1 1 d . . .
C16 C 0.2107(2) 0.06960(19) 0.71443(15) 0.0409(6) Uani 1 1 d . . .
H16A H 0.1606 0.0317 0.6586 0.061 Uiso 1 1 d R . .
H16B H 0.2057 0.1408 0.7190 0.061 Uiso 1 1 d R . .
H16C H 0.2954 0.0666 0.7137 0.061 Uiso 1 1 d R . .
C17 C 0.0374(2) 0.0390(2) 0.80951(17) 0.0452(6) Uani 1 1 d . . .
H17A H -0.0224 -0.0002 0.7587 0.068 Uiso 1 1 d R . .
H17B H 0.0149 0.0157 0.8662 0.068 Uiso 1 1 d R . .
H17C H 0.0393 0.1115 0.8111 0.068 Uiso 1 1 d R . .
C18 C 0.1685(2) -0.09024(16) 0.79438(16) 0.0374(6) Uani 1 1 d . . .
H18A H 0.1143 -0.1299 0.7409 0.056 Uiso 1 1 d R . .
H18B H 0.2518 -0.0960 0.7911 0.056 Uiso 1 1 d R . .
H18C H 0.1420 -0.1164 0.8490 0.056 Uiso 1 1 d R . .
C19 C 0.54594(18) 0.18412(16) 1.01057(14) 0.0252(5) Uani 1 1 d . . .
O20 O 0.56764(14) 0.12827(11) 1.06751(10) 0.0339(4) Uani 1 1 d . . .
O21 O 0.54272(13) 0.28230(10) 1.03174(9) 0.0302(3) Uani 1 1 d . . .
C22 C 0.5776(2) 0.32601(17) 1.12920(14) 0.0346(5) Uani 1 1 d . . .
H22A H 0.5420 0.2761 1.1673 0.042 Uiso 1 1 d R . .
H22B H 0.5463 0.3866 1.1402 0.042 Uiso 1 1 d R . .
C23 C 0.7160(2) 0.35515(18) 1.15395(17) 0.0433(6) Uani 1 1 d . . .
H23A H 0.7395 0.3841 1.2177 0.065 Uiso 1 1 d R . .
H23B H 0.7466 0.2941 1.1432 0.065 Uiso 1 1 d R . .
H23C H 0.7509 0.4055 1.1159 0.065 Uiso 1 1 d R . .
C24 C 0.5969(2) 0.07340(19) 0.76907(15) 0.0381(6) Uani 1 1 d . . .
H24A H 0.5984 0.1357 0.7412 0.046 Uiso 1 1 d R . .
H24B H 0.5152 0.0283 0.7520 0.046 Uiso 1 1 d R . .
C25 C 0.6901(2) 0.01872(18) 0.73164(16) 0.0396(6) Uani 1 1 d . . .
H25A H 0.7721 0.0634 0.7484 0.048 Uiso 1 1 d R . .
H25B H 0.6720 0.0067 0.6655 0.048 Uiso 1 1 d R . .
C26 C 0.6884(2) -0.08495(18) 0.76669(17) 0.0444(6) Uani 1 1 d . . .
H26A H 0.7479 -0.1168 0.7416 0.067 Uiso 1 1 d R . .
H26B H 0.7078 -0.0729 0.8328 0.067 Uiso 1 1 d R . .
H26C H 0.6068 -0.1301 0.7491 0.067 Uiso 1 1 d R . .
N1' N 1.30029(15) 0.43382(14) 0.63132(13) 0.0270(4) Uani 1 1 d . . .
C2' C 1.18735(18) 0.38475(16) 0.65402(14) 0.0257(5) Uani 1 1 d . . .
C3' C 1.20415(18) 0.36211(15) 0.74199(14) 0.0266(5) Uani 1 1 d . . .
H3' H 1.1403 0.3291 0.7750 0.032 Uiso 1 1 d R . .
C4' C 1.33444(18) 0.39613(15) 0.77631(14) 0.0239(5) Uani 1 1 d . . .
C5' C 1.40896(19) 0.39247(16) 0.85880(14) 0.0285(5) Uani 1 1 d . . .
H5' H 1.3722 0.3643 0.9093 0.034 Uiso 1 1 d R . .
C6' C 1.53547(19) 0.43158(16) 0.86695(15) 0.0305(5) Uani 1 1 d . . .
H6' H 1.5873 0.4288 0.9231 0.037 Uiso 1 1 d R . .
C7' C 1.59031(19) 0.47470(16) 0.79471(15) 0.0314(5) Uani 1 1 d . . .
H7' H 1.6788 0.5004 0.8023 0.038 Uiso 1 1 d R . .
C8' C 1.51973(18) 0.48037(16) 0.71274(15) 0.0295(5) Uani 1 1 d . . .
H8' H 1.5570 0.5109 0.6633 0.035 Uiso 1 1 d R . .
C9' C 1.39257(18) 0.44058(15) 0.70457(14) 0.0246(5) Uani 1 1 d . . .
C10' C 1.07466(18) 0.35750(16) 0.58100(14) 0.0285(5) Uani 1 1 d . . .
H10' H 1.0927 0.3998 0.5329 0.034 Uiso 1 1 d R . .
C11' C 0.96220(18) 0.38423(16) 0.61864(14) 0.0278(5) Uani 1 1 d . . .
H11' H 0.9418 0.3424 0.6667 0.033 Uiso 1 1 d R . .
N12' N 0.85575(15) 0.35735(15) 0.54395(13) 0.0295(4) Uani 1 1 d . . .
S13' S 0.71927(5) 0.37183(4) 0.56802(4) 0.03036(15) Uani 1 1 d . . .
O14' O 0.69852(13) 0.47203(12) 0.53992(10) 0.0352(4) Uani 1 1 d . . .
C15' C 0.6182(2) 0.26895(18) 0.48032(16) 0.0381(6) Uani 1 1 d . . .
C16' C 0.6514(2) 0.2820(2) 0.38468(16) 0.0449(6) Uani 1 1 d . . .
H16D H 0.5974 0.2276 0.3406 0.067 Uiso 1 1 d R . .
H16E H 0.6418 0.3483 0.3692 0.067 Uiso 1 1 d R . .
H16F H 0.7359 0.2786 0.3836 0.067 Uiso 1 1 d R . .
C17' C 0.4876(2) 0.2811(2) 0.4871(2) 0.0653(9) Uani 1 1 d . . .
H17D H 0.4290 0.2299 0.4429 0.098 Uiso 1 1 d R . .
H17E H 0.4699 0.2711 0.5482 0.098 Uiso 1 1 d R . .
H17F H 0.4816 0.3494 0.4751 0.098 Uiso 1 1 d R . .
C18' C 0.6351(3) 0.1652(2) 0.5086(2) 0.0599(8) Uani 1 1 d . . .
H18D H 0.5849 0.1082 0.4653 0.090 Uiso 1 1 d R . .
H18E H 0.7209 0.1645 0.5107 0.090 Uiso 1 1 d R . .
H18F H 0.6116 0.1587 0.5687 0.090 Uiso 1 1 d R . .
C19' C 0.99188(19) 0.49889(17) 0.65734(14) 0.0279(5) Uani 1 1 d . . .
O20' O 1.05139(13) 0.56842(12) 0.62213(10) 0.0349(4) Uani 1 1 d . . .
O21' O 0.93951(13) 0.51359(11) 0.73201(10) 0.0325(4) Uani 1 1 d . . .
C22' C 0.9573(2) 0.62149(18) 0.77374(16) 0.0384(6) Uani 1 1 d . . .
H22C H 1.0409 0.6591 0.7719 0.046 Uiso 1 1 d R . .
H22D H 0.9445 0.6230 0.8371 0.046 Uiso 1 1 d R . .
C23' C 0.8679(2) 0.67315(18) 0.72485(17) 0.0433(6) Uani 1 1 d . . .
H23D H 0.8804 0.7439 0.7522 0.065 Uiso 1 1 d R . .
H23E H 0.8816 0.6719 0.6617 0.065 Uiso 1 1 d R . .
H23F H 0.7845 0.6355 0.7274 0.065 Uiso 1 1 d R . .
C24' C 1.04801(19) 0.24342(17) 0.53893(15) 0.0331(5) Uani 1 1 d . . .
H24C H 0.9842 0.2302 0.4864 0.040 Uiso 1 1 d R . .
H24D H 1.0182 0.1999 0.5837 0.040 Uiso 1 1 d R . .
C25' C 1.16219(19) 0.21361(17) 0.50808(15) 0.0320(5) Uani 1 1 d . . .
H25C H 1.2219 0.2173 0.5616 0.038 Uiso 1 1 d R . .
H25D H 1.1987 0.2630 0.4699 0.038 Uiso 1 1 d R . .
C26' C 1.1320(2) 0.10630(19) 0.45382(17) 0.0454(6) Uani 1 1 d . . .
H26D H 1.2057 0.0903 0.4357 0.068 Uiso 1 1 d R . .
H26E H 1.0965 0.0568 0.4924 0.068 Uiso 1 1 d R . .
H26F H 1.0731 0.1030 0.3998 0.068 Uiso 1 1 d R . .
H2N H 0.405(2) 0.0106(17) 0.9037(15) 0.035(6) Uiso 1 1 d . . .
H1' H 1.3075(19) 0.4604(16) 0.5831(15) 0.027(6) Uiso 1 1 d . . .
H12' H 0.873(2) 0.3842(18) 0.4993(17) 0.038(7) Uiso 1 1 d . . .
H1N H 0.824(2) 0.0845(18) 0.9793(15) 0.034(7) Uiso 1 1 d . . .
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
N1 C2 1.371(3) . ?
N1 C9 1.375(3) . ?
N1 H1N 0.86(2) . ?
C2 C3 1.368(3) . ?
C2 C10 1.507(3) . ?
C3 C4 1.439(3) . ?
C3 H3 0.9600 . ?
C4 C5 1.400(3) . ?
C4 C9 1.408(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9601 . ?
C6 C7 1.397(3) . ?
C6 H6 0.9600 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9601 . ?
C8 C9 1.394(3) . ?
C8 H8 0.9599 . ?
C10 C11 1.535(3) . ?
C10 C24 1.535(3) . ?
C10 H10 0.9600 . ?
C11 N12 1.470(3) . ?
C11 C19 1.522(3) . ?
C11 H11 0.9600 . ?
N12 S13 1.6553(17) . ?
N12 H2N 0.89(2) . ?
S13 O14 1.4930(15) . ?
S13 C15 1.841(2) . ?
C15 C16 1.517(3) . ?
C15 C18 1.521(3) . ?
C15 C17 1.526(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9599 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9599 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O20 1.214(2) . ?
C19 O21 1.325(2) . ?
O21 C22 1.465(2) . ?
C22 C23 1.499(3) . ?
C22 H22A 0.9601 . ?
C22 H22B 0.9601 . ?
C23 H23A 0.9601 . ?
C23 H23B 0.9599 . ?
C23 H23C 0.9600 . ?
C24 C25 1.529(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1' C2' 1.379(3) . ?
N1' C9' 1.381(3) . ?
N1' H1' 0.83(2) . ?
C2' C3' 1.360(3) . ?
C2' C10' 1.505(3) . ?
C3' C4' 1.436(3) . ?
C3' H3' 0.9599 . ?
C4' C5' 1.400(3) . ?
C4' C9' 1.415(3) . ?
C5' C6' 1.378(3) . ?
C5' H5' 0.9601 . ?
C6' C7' 1.398(3) . ?
C6' H6' 0.9600 . ?
C7' C8' 1.379(3) . ?
C7' H7' 0.9600 . ?
C8' C9' 1.386(3) . ?
C8' H8' 0.9602 . ?
C10' C24' 1.532(3) . ?
C10' C11' 1.536(3) . ?
C10' H10' 0.9600 . ?
C11' N12' 1.472(3) . ?
C11' C19' 1.523(3) . ?
C11' H11' 0.9599 . ?
N12' S13' 1.6598(18) . ?
N12' H12' 0.80(2) . ?
S13' O14' 1.4969(15) . ?
S13' C15' 1.846(2) . ?
C15' C16' 1.515(3) . ?
C15' C17' 1.523(3) . ?
C15' C18' 1.529(3) . ?
C16' H16D 0.9601 . ?
C16' H16E 0.9599 . ?
C16' H16F 0.9601 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9599 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9601 . ?
C18' H18F 0.9600 . ?
C19' O20' 1.210(2) . ?
C19' O21' 1.326(2) . ?
O21' C22' 1.466(3) . ?
C22' C23' 1.496(3) . ?
C22' H22C 0.9600 . ?
C22' H22D 0.9599 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9601 . ?
C23' H23F 0.9599 . ?
C24' C25' 1.530(3) . ?
C24' H24C 0.9600 . ?
C24' H24D 0.9601 . ?
C25' C26' 1.512(3) . ?
C25' H25C 0.9601 . ?
C25' H25D 0.9600 . ?
C26' H26D 0.9601 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9599 . ?
