#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/10/4101080.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_4101080
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C25 H34 N2 O3 S'
_chemical_formula_weight         442.60
_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                 102.725(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.318(4)
_cell_length_b                   10.207(3)
_cell_length_c                   16.772(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2391.0(11)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.230
_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'
_cod_database_code               4101080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
S1A S -0.17749(6) 0.65697(7) 0.14287(5) 0.0447(2) Uani 1 1 d . A 1
S1B S 0.32440(5) 0.42323(6) 0.13621(4) 0.03417(17) Uani 1 1 d . . .
O1A O 0.0512(2) -0.0285(3) 0.01818(19) 0.0759(10) Uani 1 1 d . A 1
O2A O -0.24947(19) 0.6580(3) 0.19006(18) 0.0616(7) Uani 1 1 d . A 1
O3A O -0.1776(2) 0.7535(3) 0.08052(17) 0.0696(9) Uani 1 1 d . A 1
O1B O 0.5224(2) -0.2685(3) -0.00555(17) 0.0583(7) Uani 1 1 d . . .
O2B O 0.25144(16) 0.4320(3) 0.18114(14) 0.0465(5) Uani 1 1 d . . .
O3B O 0.3288(2) 0.5186(2) 0.07400(15) 0.0532(6) Uani 1 1 d . . .
N1A N -0.16472(16) 0.4052(2) 0.14498(13) 0.0288(4) Uani 1 1 d . A 1
N2A N -0.18501(18) 0.5161(2) 0.09298(14) 0.0343(5) Uani 1 1 d . A 1
H2A H -0.2001 0.5105 0.0393 0.041 Uiso 1 1 calc R A 1
N1B N 0.33058(15) 0.1716(2) 0.13676(12) 0.0273(4) Uani 1 1 d . . .
N2B N 0.31344(18) 0.2833(2) 0.08712(13) 0.0316(5) Uani 1 1 d . . .
H2B H 0.2979 0.2787 0.0334 0.038 Uiso 1 1 calc R . .
C1A C 0.2126(3) 0.6127(5) 0.3693(3) 0.0681(12) Uani 1 1 d . A 1
H1A1 H 0.2507 0.5528 0.3436 0.102 Uiso 1 1 calc R A 1
H1A2 H 0.2062 0.5765 0.4219 0.102 Uiso 1 1 calc R A 1
H1A3 H 0.2446 0.6980 0.3781 0.102 Uiso 1 1 calc R A 1
C2A C 0.1145(2) 0.6292(4) 0.31419(19) 0.0440(7) Uani 1 1 d . A 1
C3A C 0.1046(3) 0.6830(4) 0.2359(2) 0.0542(9) Uani 1 1 d . A 1
H3A H 0.1598 0.7117 0.2182 0.065 Uiso 1 1 calc R A 1
C4A C 0.0159(3) 0.6945(4) 0.1843(2) 0.0500(8) Uani 1 1 d . A 1
H4A H 0.0101 0.7291 0.1309 0.060 Uiso 1 1 calc R A 1
C5A C -0.0654(2) 0.6553(3) 0.21092(16) 0.0364(6) Uani 1 1 d . A 1
C6A C -0.0579(2) 0.6036(3) 0.28825(18) 0.0412(7) Uani 1 1 d . A 1
H6A H -0.1134 0.5765 0.3062 0.049 Uiso 1 1 calc R A 1
C7A C 0.0323(3) 0.5919(4) 0.33922(18) 0.0449(7) Uani 1 1 d . A 1
H7A H 0.0379 0.5573 0.3927 0.054 Uiso 1 1 calc R A 1
C8A C -0.12612(18) 0.3117(3) 0.11553(15) 0.0288(5) Uani 1 1 d . A 1
H8A H -0.1126 0.3226 0.0630 0.035 Uiso 1 1 calc R A 1
C9A C -0.10001(17) 0.1829(2) 0.15908(14) 0.0249(5) Uani 1 1 d . A 1
C10A C -0.14204(17) 0.1764(3) 0.23671(15) 0.0287(5) Uani 1 1 d . A 1
H10A H -0.1255 0.2580 0.2686 0.034 Uiso 1 1 calc R A 1
H10B H -0.2127 0.1711 0.2200 0.034 Uiso 1 1 calc R A 1
C11A C -0.10553(18) 0.0612(3) 0.29016(16) 0.0315(5) Uani 1 1 d . A 1
H11A H -0.1058 -0.0209 0.2634 0.038 Uiso 1 1 calc R A 1
C12A C -0.0730(2) 0.0612(3) 0.37044(17) 0.0359(6) Uani 1 1 d . A 1
C13A C -0.0748(3) 0.1769(4) 0.42510(19) 0.0486(8) Uani 1 1 d . A 1
H13A H -0.0787 0.2577 0.3930 0.073 Uiso 1 1 calc R A 1
H13B H -0.0163 0.1780 0.4683 0.073 Uiso 1 1 calc R A 1
H13C H -0.1307 0.1708 0.4497 0.073 Uiso 1 1 calc R A 1
C14A C -0.0215(3) -0.0591(4) 0.4120(2) 0.0477(8) Uani 1 1 d . A 1
H14A H -0.0337 -0.1342 0.3738 0.057 Uiso 1 1 calc R A 1
H14B H -0.0476 -0.0815 0.4603 0.057 Uiso 1 1 calc R A 1
C15A C 0.0882(3) -0.0365(4) 0.4396(2) 0.0536(9) Uani 1 1 d . A 1
H15A H 0.1018 0.0205 0.4886 0.064 Uiso 1 1 calc R A 1
H15B H 0.1208 -0.1214 0.4544 0.064 Uiso 1 1 calc R A 1
C16A C 0.1259(2) 0.0266(4) 0.3720(2) 0.0477(8) Uani 1 1 d . A 1
H16A H 0.1310 -0.0283 0.3274 0.057 Uiso 1 1 calc R A 1
C17A C 0.1528(2) 0.1505(4) 0.36753(19) 0.0425(7) Uani 1 1 d . A 1
C18A C 0.1692(3) 0.2453(5) 0.4379(2) 0.0599(10) Uani 1 1 d . A 1
H18A H 0.1564 0.2016 0.4864 0.090 Uiso 1 1 calc R A 1
H18B H 0.1261 0.3204 0.4238 0.090 Uiso 1 1 calc R A 1
H18C H 0.2357 0.2756 0.4493 0.090 Uiso 1 1 calc R A 1
C19A C 0.16380(19) 0.2114(4) 0.28835(19) 0.0431(7) Uani 1 1 d . A 1
H19A H 0.1880 0.1447 0.2550 0.052 Uiso 1 1 calc R A 1
H19B H 0.2115 0.2830 0.3001 0.052 Uiso 1 1 calc R A 1
C20A C 0.06751(19) 0.2668(3) 0.23916(17) 0.0329(6) Uani 1 1 d . A 1
H20A H 0.0283 0.2959 0.2777 0.039 Uiso 1 1 calc R A 1
H20B H 0.0803 0.3442 0.2076 0.039 Uiso 1 1 calc R A 1
C21A C 0.01112(17) 0.1660(3) 0.18054(15) 0.0269(5) Uani 1 1 d . A 1
H21A H 0.0241 0.0791 0.2083 0.032 Uiso 1 1 calc R A 1
C22A C 0.0525(2) 0.1583(3) 0.10249(17) 0.0396(6) Uani 1 1 d . A 1
H22A H 0.0438 0.2439 0.0741 0.047 Uiso 1 1 calc R A 1
H22B H 0.1220 0.1399 0.1183 0.047 Uiso 1 1 calc R A 1
C23A C 0.0042(3) 0.0534(4) 0.04532(18) 0.0466(8) Uani 1 1 d . A 1
C24A C -0.1014(3) 0.0543(4) 0.02445(18) 0.0484(8) Uani 1 1 d . A 1
H24A H -0.1247 -0.0287 -0.0034 0.058 Uiso 1 1 calc R A 1
H24B H -0.1238 0.1270 -0.0141 0.058 Uiso 1 1 calc R A 1
C25A C -0.1440(2) 0.0707(3) 0.10051(16) 0.0341(6) Uani 1 1 d . A 1
H25A H -0.1356 -0.0127 0.1315 0.041 Uiso 1 1 calc R A 1
H25B H -0.2136 0.0865 0.0822 0.041 Uiso 1 1 calc R A 1
C1B C 0.7062(3) 0.4027(7) 0.3779(4) 0.100(2) Uani 1 1 d . . .
H1B1 H 0.7491 0.3410 0.3589 0.150 Uiso 1 1 calc R . .
H1B2 H 0.6971 0.3750 0.4316 0.150 Uiso 1 1 calc R . .
H1B3 H 0.7346 0.4905 0.3822 0.150 Uiso 1 1 calc R . .
C2B C 0.6097(3) 0.4052(5) 0.3172(3) 0.0635(12) Uani 1 1 d . . .
C3B C 0.6034(3) 0.4511(6) 0.2375(3) 0.0745(15) Uani 1 1 d . . .
H3B H 0.6600 0.4771 0.2210 0.089 Uiso 1 1 calc R . .
C4B C 0.5166(3) 0.4592(4) 0.1828(2) 0.0570(10) Uani 1 1 d . . .
H4B H 0.5128 0.4921 0.1292 0.068 Uiso 1 1 calc R . .
C5B C 0.4347(2) 0.4185(3) 0.20704(16) 0.0344(6) Uani 1 1 d . . .
C6B C 0.4394(2) 0.3714(4) 0.28484(19) 0.0420(7) Uani 1 1 d . . .
H6B H 0.3829 0.3432 0.3007 0.050 Uiso 1 1 calc R . .
C7B C 0.5273(3) 0.3654(4) 0.3398(2) 0.0524(9) Uani 1 1 d . . .
H7B H 0.5307 0.3335 0.3936 0.063 Uiso 1 1 calc R . .
C8B C 0.38062(17) -0.0573(2) 0.14527(14) 0.0236(5) Uani 1 1 d . . .
C9B C 0.33932(18) -0.0616(3) 0.22371(15) 0.0296(5) Uani 1 1 d . . .
H9B1 H 0.3552 0.0215 0.2542 0.036 Uiso 1 1 calc R . .
H9B2 H 0.2687 -0.0684 0.2075 0.036 Uiso 1 1 calc R . .
C10B C 0.3776(2) -0.1746(3) 0.27920(16) 0.0329(6) Uani 1 1 d . . .
H10C H 0.3798 -0.2575 0.2539 0.039 Uiso 1 1 calc R . .
C11B C 0.4086(2) -0.1701(3) 0.36009(17) 0.0366(6) Uani 1 1 d . . .
C12B C 0.4009(3) -0.0498(4) 0.41092(19) 0.0534(9) Uani 1 1 d . . .
H12A H 0.4041 0.0290 0.3783 0.080 Uiso 1 1 calc R . .
H12B H 0.4538 -0.0491 0.4593 0.080 Uiso 1 1 calc R . .
H12C H 0.3398 -0.0514 0.4281 0.080 Uiso 1 1 calc R . .
C13B C 0.4599(2) -0.2869(4) 0.4048(2) 0.0461(8) Uani 1 1 d . . .
H13D H 0.4492 -0.3644 0.3685 0.055 Uiso 1 1 calc R . .
H13E H 0.4332 -0.3063 0.4532 0.055 Uiso 1 1 calc R . .
C14B C 0.5688(3) -0.2610(4) 0.4327(2) 0.0486(8) Uani 1 1 d . . .
H14C H 0.5807 -0.1974 0.4783 0.058 Uiso 1 1 calc R . .
H14D H 0.6022 -0.3437 0.4525 0.058 Uiso 1 1 calc R . .
C15B C 0.6072(2) -0.2081(4) 0.36301(19) 0.0444(7) Uani 1 1 d . . .
H15C H 0.6134 -0.2689 0.3216 0.053 Uiso 1 1 calc R . .
C16B C 0.63382(19) -0.0851(4) 0.35254(17) 0.0407(7) Uani 1 1 d . . .
C17B C 0.6482(3) 0.0195(5) 0.4179(2) 0.0637(11) Uani 1 1 d . . .
H17A H 0.6431 -0.0198 0.4701 0.096 Uiso 1 1 calc R . .
H17B H 0.5991 0.0873 0.4026 0.096 Uiso 1 1 calc R . .
H17C H 0.7117 0.0589 0.4234 0.096 Uiso 1 1 calc R . .
C18B C 0.6458(2) -0.0344(4) 0.27084(18) 0.0457(8) Uani 1 1 d . . .
H18D H 0.6667 -0.1068 0.2395 0.055 Uiso 1 1 calc R . .
H18E H 0.6958 0.0342 0.2794 0.055 Uiso 1 1 calc R . .
C19B C 0.5506(2) 0.0230(3) 0.22162(16) 0.0350(6) Uani 1 1 d . . .
H19C H 0.5128 0.0568 0.2600 0.042 Uiso 1 1 calc R . .
H19D H 0.5646 0.0974 0.1883 0.042 Uiso 1 1 calc R . .
C20B C 0.49142(17) -0.0791(3) 0.16555(14) 0.0264(5) Uani 1 1 d . . .
H20C H 0.5034 -0.1652 0.1945 0.032 Uiso 1 1 calc R . .
C21B C 0.53100(19) -0.0909(3) 0.08728(16) 0.0358(6) Uani 1 1 d . . .
H21B H 0.5260 -0.0046 0.0598 0.043 Uiso 1 1 calc R . .
H21C H 0.5997 -0.1145 0.1029 0.043 Uiso 1 1 calc R . .
C22B C 0.4797(2) -0.1907(3) 0.02829(16) 0.0367(6) Uani 1 1 d . . .
C23B C 0.3723(2) -0.1857(3) 0.01007(16) 0.0358(6) Uani 1 1 d . . .
H23A H 0.3465 -0.2679 -0.0175 0.043 Uiso 1 1 calc R . .
H23B H 0.3501 -0.1124 -0.0281 0.043 Uiso 1 1 calc R . .
C24B C 0.3324(2) -0.1674(3) 0.08718(16) 0.0310(5) Uani 1 1 d . . .
H24C H 0.3395 -0.2510 0.1179 0.037 Uiso 1 1 calc R . .
H24D H 0.2630 -0.1483 0.0703 0.037 Uiso 1 1 calc R . .
C25B C 0.35718(18) 0.0719(3) 0.10273(14) 0.0264(5) Uani 1 1 d . . .
H25C H 0.3626 0.0792 0.0475 0.032 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
S1A O2A 1.431(3) . ?
S1A O3A 1.437(3) . ?
S1A N2A 1.655(3) . ?
S1A C5A 1.753(3) . ?
S1B O2B 1.419(2) . ?
S1B O3B 1.438(2) . ?
S1B N2B 1.638(2) . ?
S1B C5B 1.755(3) . ?
O1A C23A 1.222(4) . ?
O1B C22B 1.215(4) . ?
N1A C8A 1.257(4) . ?
N1A N2A 1.420(3) . ?
N2A H2A 0.8800 . ?
N1B C25B 1.265(3) . ?
N1B N2B 1.402(3) . ?
N2B H2B 0.8800 . ?
C1A C2A 1.512(5) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C7A 1.387(5) . ?
C2A C3A 1.401(5) . ?
C3A C4A 1.375(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.383(4) . ?
C6A C7A 1.388(5) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.510(3) . ?
C8A H8A 0.9500 . ?
C9A C25A 1.550(4) . ?
C9A C10A 1.551(3) . ?
C9A C21A 1.562(3) . ?
C10A C11A 1.501(4) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.324(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.499(5) . ?
C12A C14A 1.520(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A C15A 1.554(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.505(5) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.329(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.504(5) . ?
C17A C19A 1.506(5) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.549(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.525(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.553(3) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.501(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.475(5) . ?
C24A C25A 1.540(4) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C1B C2B 1.525(5) . ?
C1B H1B1 0.9801 . ?
C1B H1B2 0.9801 . ?
C1B H1B3 0.9801 . ?
C2B C7B 1.378(6) . ?
C2B C3B 1.399(7) . ?
C3B C4B 1.376(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.378(4) . ?
C6B C7B 1.388(5) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C8B C25B 1.502(3) . ?
C8B C24B 1.547(3) . ?
C8B C9B 1.557(3) . ?
C8B C20B 1.563(3) . ?
C9B C10B 1.508(4) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.332(4) . ?
C10B H10C 0.9500 . ?
C11B C13B 1.510(4) . ?
C11B C12B 1.513(5) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B C14B 1.548(5) . ?
C13B H13D 0.9900 . ?
C13B H13E 0.9900 . ?
C14B C15B 1.498(4) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.335(5) . ?
C15B H15C 0.9500 . ?
C16B C18B 1.509(4) . ?
C16B C17B 1.511(5) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B C19B 1.545(4) . ?
C18B H18D 0.9900 . ?
C18B H18E 0.9900 . ?
C19B C20B 1.528(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.545(3) . ?
C20B H20C 1.0000 . ?
C21B C22B 1.495(4) . ?
C21B H21B 0.9900 . ?
C21B H21C 0.9900 . ?
C22B C23B 1.502(4) . ?
C23B C24B 1.536(4) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659972
