#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/03/4100369.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_4100369
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C28 H29 N O6 S'
_chemical_formula_weight         507.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1162(2)
_cell_length_b                   12.8118(5)
_cell_length_c                   24.3250(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2529.39(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.333
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
S1 S -0.49578(4) -0.52353(2) -0.180170(11) 0.01637(7) Uani 1 1 d . . .
N1 N -0.44223(13) -0.57519(8) -0.12141(4) 0.01528(19) Uani 1 1 d . . .
O1 O -0.57407(13) -0.42580(7) -0.16791(4) 0.02213(19) Uani 1 1 d . . .
O2 O -0.35046(12) -0.52598(8) -0.21406(4) 0.02212(19) Uani 1 1 d . . .
O3 O -0.20435(14) -0.84536(8) -0.16635(5) 0.0289(2) Uani 1 1 d . . .
O4 O -0.33500(13) -0.94406(7) -0.10332(4) 0.02112(19) Uani 1 1 d . . .
O5 O -0.11100(13) -0.69452(8) -0.05198(4) 0.0259(2) Uani 1 1 d . . .
O6 O -0.12406(11) -0.53247(7) -0.08748(4) 0.01904(18) Uani 1 1 d . . .
C1 C -0.64383(15) -0.60523(10) -0.21041(5) 0.0165(2) Uani 1 1 d . . .
C2 C -0.81064(17) -0.57880(11) -0.20861(5) 0.0216(3) Uani 1 1 d . . .
H2 H -0.8450 -0.5161 -0.1911 0.026 Uiso 1 1 calc R . .
C3 C -0.92555(18) -0.64452(12) -0.23243(6) 0.0251(3) Uani 1 1 d . . .
H3 H -1.0390 -0.6265 -0.2312 0.030 Uiso 1 1 calc R . .
C4 C -0.87695(18) -0.73718(11) -0.25827(5) 0.0216(3) Uani 1 1 d . . .
C5 C -0.70920(18) -0.76217(10) -0.25957(6) 0.0207(2) Uani 1 1 d . . .
H5 H -0.6747 -0.8246 -0.2772 0.025 Uiso 1 1 calc R . .
C6 C -0.59261(16) -0.69789(10) -0.23571(5) 0.0196(2) Uani 1 1 d . . .
H6 H -0.4793 -0.7163 -0.2365 0.024 Uiso 1 1 calc R . .
C7 C -1.0006(2) -0.80909(13) -0.28424(6) 0.0319(3) Uani 1 1 d . . .
H7A H -1.0726 -0.8381 -0.2557 0.048 Uiso 1 1 calc R . .
H7B H -0.9429 -0.8660 -0.3031 0.048 Uiso 1 1 calc R . .
H7C H -1.0671 -0.7701 -0.3109 0.048 Uiso 1 1 calc R . .
C8 C -0.56097(15) -0.57288(10) -0.07517(5) 0.0161(2) Uani 1 1 d . . .
H8 H -0.6518 -0.5246 -0.0863 0.019 Uiso 1 1 calc R . .
C9 C -0.64022(15) -0.68036(10) -0.06579(5) 0.0176(2) Uani 1 1 d . . .
H9A H -0.6743 -0.6854 -0.0268 0.021 Uiso 1 1 calc R . .
H9B H -0.7410 -0.6851 -0.0886 0.021 Uiso 1 1 calc R . .
C10 C -0.53220(15) -0.77129(10) -0.07891(5) 0.0178(2) Uani 1 1 d . . .
H10 H -0.5674 -0.8389 -0.0679 0.021 Uiso 1 1 calc R . .
C11 C -0.38873(15) -0.76255(10) -0.10526(5) 0.0165(2) Uani 1 1 d . . .
C12 C -0.31795(14) -0.65743(9) -0.12079(5) 0.0152(2) Uani 1 1 d . . .
H12 H -0.2724 -0.6635 -0.1589 0.018 Uiso 1 1 calc R . .
C13 C -0.47609(15) -0.52273(10) -0.02603(5) 0.0164(2) Uani 1 1 d . . .
C14 C -0.42269(17) -0.41730(10) -0.03286(5) 0.0197(2) Uani 1 1 d . . .
H14 H -0.4403 -0.3829 -0.0670 0.024 Uiso 1 1 calc R . .
C15 C -0.34680(18) -0.36545(10) 0.00894(6) 0.0210(2) Uani 1 1 d . . .
H15 H -0.3113 -0.2956 0.0034 0.025 Uiso 1 1 calc R . .
C16 C -0.31975(16) -0.41390(10) 0.06062(5) 0.0187(2) Uani 1 1 d . . .
C17 C -0.24283(18) -0.36205(11) 0.10528(6) 0.0240(3) Uani 1 1 d . . .
H17 H -0.2063 -0.2921 0.1010 0.029 Uiso 1 1 calc R . .
C18 C -0.22065(19) -0.41209(12) 0.15460(6) 0.0271(3) Uani 1 1 d . . .
H18 H -0.1684 -0.3766 0.1841 0.032 Uiso 1 1 calc R . .
C19 C -0.27461(19) -0.51543(12) 0.16182(6) 0.0257(3) Uani 1 1 d . . .
H19 H -0.2596 -0.5489 0.1963 0.031 Uiso 1 1 calc R . .
C20 C -0.34888(17) -0.56841(11) 0.11941(5) 0.0215(2) Uani 1 1 d . . .
H20 H -0.3844 -0.6384 0.1246 0.026 Uiso 1 1 calc R . .
C21 C -0.37268(15) -0.51893(10) 0.06778(5) 0.0179(2) Uani 1 1 d . . .
C22 C -0.45064(15) -0.57210(10) 0.02329(5) 0.0176(2) Uani 1 1 d . . .
H22 H -0.4853 -0.6424 0.0279 0.021 Uiso 1 1 calc R . .
C23 C -0.29797(16) -0.85371(10) -0.12794(5) 0.0186(2) Uani 1 1 d . . .
C24 C -0.26938(18) -1.03754(10) -0.12994(6) 0.0234(3) Uani 1 1 d . . .
H24A H -0.1537 -1.0259 -0.1414 0.028 Uiso 1 1 calc R . .
H24B H -0.3352 -1.0549 -0.1630 0.028 Uiso 1 1 calc R . .
C25 C -0.2787(2) -1.12482(11) -0.08871(7) 0.0275(3) Uani 1 1 d . . .
H25A H -0.2064 -1.1092 -0.0575 0.041 Uiso 1 1 calc R . .
H25B H -0.2436 -1.1902 -0.1061 0.041 Uiso 1 1 calc R . .
H25C H -0.3924 -1.1320 -0.0757 0.041 Uiso 1 1 calc R . .
C26 C -0.17394(15) -0.63111(10) -0.08213(5) 0.0170(2) Uani 1 1 d . . .
C27 C 0.00086(16) -0.50022(10) -0.04784(5) 0.0198(2) Uani 1 1 d . . .
H27A H 0.0906 -0.5525 -0.0462 0.024 Uiso 1 1 calc R . .
H27B H -0.0483 -0.4937 -0.0108 0.024 Uiso 1 1 calc R . .
C28 C 0.06725(19) -0.39653(11) -0.06654(6) 0.0249(3) Uani 1 1 d . . .
H28A H 0.1114 -0.4033 -0.1039 0.037 Uiso 1 1 calc R . .
H28B H 0.1552 -0.3740 -0.0416 0.037 Uiso 1 1 calc R . .
H28C H -0.0216 -0.3447 -0.0663 0.037 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
S1 O1 1.4355(10) . ?
S1 O2 1.4393(10) . ?
S1 N1 1.6340(10) . ?
S1 C1 1.7552(13) . ?
N1 C12 1.4586(15) . ?
N1 C8 1.4815(15) . ?
O3 C23 1.2091(17) . ?
O4 C23 1.3375(16) . ?
O4 C24 1.4620(16) . ?
O5 C26 1.2077(16) . ?
O6 C26 1.3334(15) . ?
O6 C27 1.4589(15) . ?
C1 C2 1.3963(18) . ?
C1 C6 1.4002(17) . ?
C2 C3 1.3836(19) . ?
C3 C4 1.400(2) . ?
C4 C5 1.399(2) . ?
C4 C7 1.502(2) . ?
C5 C6 1.3822(19) . ?
C8 C13 1.5219(17) . ?
C8 C9 1.5368(17) . ?
C9 C10 1.4926(17) . ?
C10 C11 1.3339(17) . ?
C11 C23 1.4870(18) . ?
C11 C12 1.5122(17) . ?
C12 C26 1.5376(17) . ?
C13 C22 1.3719(17) . ?
C13 C14 1.4282(18) . ?
C14 C15 1.3618(19) . ?
C15 C16 1.4190(18) . ?
C16 C17 1.4182(18) . ?
C16 C21 1.4232(18) . ?
C17 C18 1.372(2) . ?
C18 C19 1.406(2) . ?
C19 C20 1.3741(19) . ?
C20 C21 1.4200(17) . ?
C21 C22 1.4268(17) . ?
C24 C25 1.504(2) . ?
C27 C28 1.5040(19) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659906
