#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100333.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_4100333
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C28 H29 N O4 S'
_chemical_formula_weight         475.58
_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                99.668(10)
_cell_angle_beta                 97.413(13)
_cell_angle_gamma                97.840(9)
_cell_formula_units_Z            2
_cell_length_a                   9.0609(16)
_cell_length_b                   10.806(2)
_cell_length_c                   13.188(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1245.7(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.268
_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               4100333
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
S62 S 0.72560(6) 0.31662(5) 0.95473(5) 0.03952(19) Uani 1 1 d . . .
O31 O 0.74578(16) 0.45381(13) 0.67521(13) 0.0361(4) Uani 1 1 d . . .
O32 O 0.84318(15) 0.34530(13) 0.54487(12) 0.0320(4) Uani 1 1 d . . .
O51 O 1.34261(16) 0.35170(14) 0.95595(14) 0.0415(4) Uani 1 1 d . . .
O52 O 1.28724(16) 0.44458(14) 0.81905(14) 0.0395(4) Uani 1 1 d . . .
N2 N 0.87128(18) 0.20998(14) 0.72424(15) 0.0272(4) Uani 1 1 d . . .
C1 C 0.9418(2) 0.11428(17) 0.71563(17) 0.0267(5) Uani 1 1 d . . .
C3 C 0.9478(2) 0.33601(17) 0.71533(18) 0.0276(5) Uani 1 1 d . . .
H3 H 1.0417 0.3285 0.6840 0.033 Uiso 1 1 calc R . .
C4 C 0.9841(2) 0.42240(17) 0.82323(18) 0.0309(5) Uani 1 1 d . . .
H4A H 1.0341 0.5074 0.8166 0.037 Uiso 1 1 calc R . .
H4B H 0.8889 0.4330 0.8505 0.037 Uiso 1 1 calc R . .
C5 C 1.0850(2) 0.36967(17) 0.89956(18) 0.0312(5) Uani 1 1 d . . .
C6 C 1.0387(2) 0.30204(19) 0.97000(19) 0.0330(5) Uani 1 1 d . . .
H6 H 1.1180 0.2743 1.0102 0.040 Uiso 1 1 calc R . .
C31 C 0.8335(2) 0.38701(16) 0.64409(17) 0.0267(5) Uani 1 1 d . . .
C33 C 0.7391(2) 0.3765(2) 0.45951(19) 0.0356(5) Uani 1 1 d . . .
C34 C 0.7930(3) 0.3130(3) 0.3631(2) 0.0603(8) Uani 1 1 d . . .
H34A H 0.8988 0.3484 0.3640 0.090 Uiso 1 1 calc R . .
H34B H 0.7314 0.3281 0.3010 0.090 Uiso 1 1 calc R . .
H34C H 0.7838 0.2213 0.3617 0.090 Uiso 1 1 calc R . .
C35 C 0.5793(3) 0.3182(2) 0.4638(2) 0.0501(7) Uani 1 1 d . . .
H35A H 0.5746 0.2270 0.4634 0.075 Uiso 1 1 calc R . .
H35B H 0.5123 0.3307 0.4032 0.075 Uiso 1 1 calc R . .
H35C H 0.5475 0.3591 0.5277 0.075 Uiso 1 1 calc R . .
C36 C 0.7602(3) 0.5202(2) 0.4671(2) 0.0450(6) Uani 1 1 d . . .
H36A H 0.7163 0.5587 0.5264 0.067 Uiso 1 1 calc R . .
H36B H 0.7098 0.5401 0.4029 0.067 Uiso 1 1 calc R . .
H36C H 0.8681 0.5541 0.4768 0.067 Uiso 1 1 calc R . .
C51 C 1.2499(2) 0.38660(19) 0.89707(19) 0.0347(5) Uani 1 1 d . . .
C53 C 1.4467(2) 0.4629(2) 0.8117(2) 0.0481(7) Uani 1 1 d . . .
H53A H 1.5040 0.5102 0.8782 0.072 Uiso 1 1 calc R . .
H53B H 1.4648 0.5109 0.7565 0.072 Uiso 1 1 calc R . .
H53C H 1.4791 0.3799 0.7954 0.072 Uiso 1 1 calc R . .
C61 C 0.8910(2) 0.2638(2) 0.99586(19) 0.0357(5) Uani 1 1 d . . .
C63 C 0.6253(3) 0.2245(2) 1.0223(2) 0.0457(6) Uani 1 1 d . . .
H63 H 0.5204 0.2218 1.0239 0.055 Uiso 1 1 calc R . .
C64 C 0.7119(3) 0.1552(3) 1.0738(2) 0.0523(7) Uani 1 1 d . . .
H64 H 0.6740 0.0978 1.1151 0.063 Uiso 1 1 calc R . .
C65 C 0.8633(3) 0.1770(2) 1.0599(2) 0.0441(6) Uani 1 1 d . . .
H65 H 0.9390 0.1364 1.0912 0.053 Uiso 1 1 calc R . .
C111 C 1.0977(2) 0.11359(17) 0.68829(19) 0.0310(5) Uani 1 1 d . . .
C112 C 1.2136(2) 0.09718(18) 0.7627(2) 0.0356(5) Uani 1 1 d . . .
H112 H 1.1933 0.0862 0.8298 0.043 Uiso 1 1 calc R . .
C113 C 1.3581(2) 0.0967(2) 0.7396(2) 0.0446(6) Uani 1 1 d . . .
H113 H 1.4368 0.0870 0.7912 0.054 Uiso 1 1 calc R . .
C114 C 1.3884(3) 0.1102(2) 0.6413(2) 0.0516(7) Uani 1 1 d . . .
H114 H 1.4874 0.1088 0.6251 0.062 Uiso 1 1 calc R . .
C115 C 1.2738(3) 0.1258(2) 0.5672(2) 0.0489(7) Uani 1 1 d . . .
H115 H 1.2943 0.1353 0.4999 0.059 Uiso 1 1 calc R . .
C116 C 1.1288(3) 0.1277(2) 0.5901(2) 0.0381(6) Uani 1 1 d . . .
H116 H 1.0508 0.1387 0.5385 0.046 Uiso 1 1 calc R . .
C121 C 0.8630(2) -0.00661(17) 0.73772(18) 0.0276(5) Uani 1 1 d . . .
C122 C 0.9074(2) -0.12284(18) 0.7032(2) 0.0355(5) Uani 1 1 d . . .
H122 H 0.9876 -0.1262 0.6635 0.043 Uiso 1 1 calc R . .
C123 C 0.8347(3) -0.23396(19) 0.7267(2) 0.0420(6) Uani 1 1 d . . .
H123 H 0.8641 -0.3131 0.7015 0.050 Uiso 1 1 calc R . .
C124 C 0.7215(3) -0.2304(2) 0.7856(2) 0.0448(6) Uani 1 1 d . . .
H124 H 0.6736 -0.3064 0.8025 0.054 Uiso 1 1 calc R . .
C125 C 0.6766(3) -0.1150(2) 0.8206(2) 0.0502(7) Uani 1 1 d . . .
H125 H 0.5977 -0.1121 0.8615 0.060 Uiso 1 1 calc R . .
C126 C 0.7462(2) -0.0046(2) 0.7962(2) 0.0406(6) Uani 1 1 d . . .
H126 H 0.7139 0.0738 0.8197 0.049 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
S62 C63 1.695(2) . ?
S62 C61 1.730(2) . ?
O31 C31 1.209(2) . ?
O32 C31 1.329(3) . ?
O32 C33 1.487(3) . ?
O51 C51 1.211(3) . ?
O52 C51 1.347(3) . ?
O52 C53 1.449(3) . ?
N2 C1 1.285(2) . ?
N2 C3 1.472(2) . ?
C1 C121 1.493(2) . ?
C1 C111 1.503(3) . ?
C3 C31 1.529(3) . ?
C3 C4 1.534(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.507(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.348(3) . ?
C5 C51 1.486(3) . ?
C6 C61 1.447(3) . ?
C6 H6 0.9500 . ?
C33 C35 1.510(3) . ?
C33 C34 1.512(4) . ?
C33 C36 1.522(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C61 C65 1.383(3) . ?
C63 C64 1.354(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.400(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C111 C116 1.389(3) . ?
C111 C112 1.393(3) . ?
C112 C113 1.382(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.386(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.380(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(3) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.388(3) . ?
C121 C122 1.393(3) . ?
C122 C123 1.391(3) . ?
C122 H122 0.9500 . ?
C123 C124 1.366(3) . ?
C123 H123 0.9500 . ?
C124 C125 1.388(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.378(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
