#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100226.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_4100226
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518880
_journal_year                    2005
_chemical_formula_sum            'C26 H24 N2 O4 S'
_chemical_formula_weight         460.53
_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                113.53(7)
_cell_angle_beta                 101.53(7)
_cell_angle_gamma                90.01(7)
_cell_formula_units_Z            4
_cell_length_a                   10.155(8)
_cell_length_b                   14.690(14)
_cell_length_c                   17.696(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2362.1(36)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.295
_refine_ls_R_factor_obs          0.0386
_refine_ls_wR_factor_obs         0.0879
_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               4100226
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S23 S 0.3267(2) 0.92495(10) 0.59603(10) 0.0591(5) Uani 1 d . .
O17 O 0.2619(5) 0.6257(3) 0.6751(3) 0.108(2) Uani 1 d . .
O22 O 0.1415(5) 0.7462(3) 0.5521(3) 0.0864(14) Uani 1 d . .
O24 O 0.2400(4) 0.9618(3) 0.6537(2) 0.0762(12) Uani 1 d . .
O25 O 0.4557(4) 0.9769(2) 0.6132(2) 0.0751(12) Uani 1 d . .
N1 N 0.1943(4) 0.5011(4) 0.5422(4) 0.0507(12) Uani 1 d . .
N19 N 0.3622(5) 0.8109(3) 0.5896(3) 0.0573(13) Uani 1 d . .
C2 C 0.2597(7) 0.5899(5) 0.5993(5) 0.068(2) Uani 1 d . .
C3 C 0.3240(6) 0.6390(4) 0.5535(5) 0.065(2) Uani 1 d . .
C4 C 0.2847(6) 0.5634(5) 0.4646(5) 0.060(2) Uani 1 d . .
C5 C 0.3119(7) 0.5628(6) 0.3924(8) 0.097(2) Uani 1 d . .
H5A H 0.3641(7) 0.6182(6) 0.3940(8) 0.145 Uiso 1 d R .
C6 C 0.2621(10) 0.4813(10) 0.3163(6) 0.113(3) Uani 1 d . .
H6A H 0.2808(10) 0.4799(10) 0.2648(6) 0.169 Uiso 1 d R .
C7 C 0.1866(9) 0.4023(7) 0.3137(5) 0.105(3) Uani 1 d . .
H7A H 0.1550(9) 0.3463(7) 0.2607(5) 0.157 Uiso 1 d R .
C8 C 0.1580(6) 0.4019(5) 0.3862(6) 0.070(2) Uani 1 d . .
H8A H 0.1028(6) 0.3482(5) 0.3853(6) 0.104 Uiso 1 d R .
C9 C 0.2098(6) 0.4823(5) 0.4604(5) 0.0482(15) Uani 1 d . .
C10 C 0.1280(6) 0.4324(4) 0.5658(4) 0.065(2) Uani 1 d . .
H10A H 0.0491(6) 0.3987(4) 0.5227(4) 0.097 Uiso 1 d R .
H10B H 0.0993(6) 0.4703(4) 0.6171(4) 0.097 Uiso 1 d R .
C11 C 0.2170(6) 0.3553(5) 0.5791(4) 0.0510(15) Uani 1 d . .
C12 C 0.3271(8) 0.3853(4) 0.6443(4) 0.073(2) Uani 1 d . .
H12A H 0.3493(8) 0.4553(4) 0.6781(4) 0.110 Uiso 1 d R .
C13 C 0.4080(7) 0.3174(7) 0.6619(5) 0.086(2) Uani 1 d . .
H13A H 0.4849(7) 0.3394(7) 0.7084(5) 0.130 Uiso 1 d R .
C14 C 0.3780(8) 0.2191(7) 0.6131(6) 0.084(2) Uani 1 d . .
H14A H 0.4312(8) 0.1711(7) 0.6261(6) 0.127 Uiso 1 d R .
C15 C 0.2702(9) 0.1867(4) 0.5452(5) 0.081(2) Uani 1 d . .
H15A H 0.2520(9) 0.1171(4) 0.5089(5) 0.122 Uiso 1 d R .
C16 C 0.1893(6) 0.2555(5) 0.5283(4) 0.071(2) Uani 1 d . .
H16A H 0.1137(6) 0.2340(5) 0.4810(4) 0.107 Uiso 1 d R .
C18 C 0.2607(8) 0.7363(4) 0.5643(4) 0.064(2) Uani 1 d . .
C20 C 0.4992(6) 0.7765(4) 0.5994(4) 0.059(2) Uani 1 d . .
H20A H 0.5381(6) 0.7739(4) 0.5535(4) 0.089 Uiso 1 d R .
C21 C 0.4734(6) 0.6720(4) 0.5905(5) 0.117(3) Uani 1 d . .
H21A H 0.5277(6) 0.6271(4) 0.5562(5) 0.176 Uiso 1 d R .
H21B H 0.4957(6) 0.6720(4) 0.6459(5) 0.176 Uiso 1 d R .
C26 C 0.2391(8) 0.9075(3) 0.4955(3) 0.0464(15) Uani 1 d . .
C27 C 0.1000(8) 0.8971(4) 0.4746(5) 0.059(2) Uani 1 d . .
H27A H 0.0504(8) 0.8943(4) 0.5146(5) 0.088 Uiso 1 d R .
C28 C 0.0338(6) 0.8910(4) 0.3971(5) 0.065(2) Uani 1 d . .
H28A H -0.0631(6) 0.8849(4) 0.3830(5) 0.098 Uiso 1 d R .
C29 C 0.1034(9) 0.8938(4) 0.3382(4) 0.063(2) Uani 1 d . .
C30 C 0.0304(7) 0.8894(5) 0.2539(4) 0.097(2) Uani 1 d . .
H30A H -0.0627(11) 0.8999(32) 0.2547(10) 0.146 Uiso 1 calc R .
H30B H 0.0365(37) 0.8252(12) 0.2107(5) 0.146 Uiso 1 calc R .
H30C H 0.0709(28) 0.9403(21) 0.2425(13) 0.146 Uiso 1 calc R .
C31 C 0.2439(9) 0.9040(4) 0.3602(5) 0.072(2) Uani 1 d . .
H31A H 0.2952(9) 0.9062(4) 0.3207(5) 0.108 Uiso 1 d R .
C32 C 0.3103(6) 0.9103(4) 0.4384(5) 0.063(2) Uani 1 d . .
H32A H 0.4071(6) 0.9165(4) 0.4543(5) 0.094 Uiso 1 d R .
C33 C 0.5935(7) 0.8363(5) 0.6796(5) 0.137(3) Uani 1 d . .
H33A H 0.6140(47) 0.9012(16) 0.6817(17) 0.205 Uiso 1 calc R .
H33B H 0.6751(24) 0.8038(23) 0.6835(17) 0.205 Uiso 1 calc R .
H33C H 0.5530(24) 0.8429(36) 0.7259(5) 0.205 Uiso 1 calc R .
S23' S 0.3202(2) 0.17472(10) 0.07926(9) 0.0552(5) Uani 1 d . .
O17' O 0.3444(4) 0.5325(3) 0.1566(3) 0.0740(13) Uani 1 d . .
O22' O 0.1342(5) 0.3009(3) 0.0187(2) 0.0677(12) Uani 1 d . .
O24' O 0.2293(4) 0.2044(2) 0.1349(2) 0.0661(11) Uani 1 d . .
O25' O 0.4503(4) 0.1454(2) 0.1053(2) 0.0742(12) Uani 1 d . .
N1' N 0.2089(5) 0.5510(3) 0.0453(4) 0.0514(12) Uani 1 d . .
N19' N 0.3545(5) 0.2716(3) 0.0564(3) 0.0467(12) Uani 1 d . .
C2' C 0.2962(6) 0.5028(4) 0.0822(5) 0.052(2) Uani 1 d . .
C3' C 0.3178(5) 0.4032(4) 0.0117(4) 0.0456(14) Uani 1 d . .
C4' C 0.2411(6) 0.4106(5) -0.0657(4) 0.0514(15) Uani 1 d . .
C5' C 0.2228(6) 0.3478(5) -0.1494(5) 0.069(2) Uani 1 d . .
H5'A H 0.2693(6) 0.2883(5) -0.1651(5) 0.104 Uiso 1 d R .
C6' C 0.1400(8) 0.3717(6) -0.2097(4) 0.084(2) Uani 1 d . .
H6'A H 0.1287(8) 0.3273(6) -0.2681(4) 0.126 Uiso 1 d R .
C7' C 0.0757(7) 0.4581(7) -0.1862(6) 0.086(2) Uani 1 d . .
H7'A H 0.0178(7) 0.4721(7) -0.2295(6) 0.129 Uiso 1 d R .
C8' C 0.0929(7) 0.5229(5) -0.1015(6) 0.070(2) Uani 1 d . .
H8'A H 0.0480(7) 0.5831(5) -0.0850(6) 0.106 Uiso 1 d R .
C9' C 0.1760(6) 0.4978(5) -0.0430(5) 0.053(2) Uani 1 d . .
C10' C 0.1590(5) 0.6455(4) 0.0929(4) 0.062(2) Uani 1 d . .
H10C H 0.1582(5) 0.6494(4) 0.1483(4) 0.093 Uiso 1 d R .
H10D H 0.0680(5) 0.6470(4) 0.0653(4) 0.093 Uiso 1 d R .
C11' C 0.2433(7) 0.7358(4) 0.1022(4) 0.054(2) Uani 1 d . .
C12' C 0.3625(9) 0.7686(5) 0.1610(4) 0.070(2) Uani 1 d . .
H12B H 0.3948(9) 0.7317(5) 0.1942(4) 0.105 Uiso 1 d R .
C13' C 0.4359(7) 0.8547(6) 0.1729(5) 0.093(2) Uani 1 d . .
H13B H 0.5201(7) 0.8785(6) 0.2135(5) 0.139 Uiso 1 d R .
C14' C 0.3887(11) 0.9075(5) 0.1265(7) 0.098(3) Uani 1 d . .
H14B H 0.4370(11) 0.9684(5) 0.1355(7) 0.148 Uiso 1 d R .
C15' C 0.2716(10) 0.8753(6) 0.0670(6) 0.095(2) Uani 1 d . .
H15B H 0.2392(10) 0.9121(6) 0.0338(6) 0.143 Uiso 1 d R .
C16' C 0.1989(6) 0.7891(5) 0.0544(4) 0.080(2) Uani 1 d . .
H16B H 0.1166(6) 0.7644(5) 0.0122(4) 0.119 Uiso 1 d R .
C18' C 0.2534(8) 0.3203(4) 0.0289(3) 0.048(2) Uani 1 d . .
C20' C 0.4924(6) 0.3091(4) 0.0603(4) 0.057(2) Uani 1 d . .
H20B H 0.5385(6) 0.2546(4) 0.0287(4) 0.085 Uiso 1 d R .
C21' C 0.4652(6) 0.3803(4) 0.0160(4) 0.063(2) Uani 1 d . .
H21C H 0.5231(6) 0.4409(4) 0.0471(4) 0.095 Uiso 1 d R .
H21D H 0.4813(6) 0.3502(4) -0.0401(4) 0.095 Uiso 1 d R .
C26' C 0.2389(7) 0.0808(4) -0.0172(3) 0.0444(14) Uani 1 d . .
C27' C 0.1005(8) 0.0661(4) -0.0380(4) 0.056(2) Uani 1 d . .
H27B H 0.0476(8) 0.1100(4) -0.0019(4) 0.084 Uiso 1 d R .
C28' C 0.0383(6) -0.0119(6) -0.1116(5) 0.065(2) Uani 1 d . .
H28B H -0.0582(6) -0.0247(6) -0.1263(5) 0.097 Uiso 1 d R .
C29' C 0.1116(9) -0.0749(4) -0.1658(4) 0.063(2) Uani 1 d . .
C30' C 0.0435(7) -0.1604(5) -0.2474(4) 0.112(2) Uani 1 d . .
H30D H -0.0497(13) -0.1709(23) -0.2473(13) 0.167 Uiso 1 calc R .
H30E H 0.0872(31) -0.2198(9) -0.2523(15) 0.167 Uiso 1 calc R .
H30F H 0.0498(42) -0.1447(16) -0.2943(4) 0.167 Uiso 1 calc R .
C31' C 0.2497(9) -0.0580(5) -0.1429(5) 0.075(2) Uani 1 d . .
H31B H 0.3027(9) -0.1012(5) -0.1794(5) 0.112 Uiso 1 d R .
C32' C 0.3149(6) 0.0185(5) -0.0692(5) 0.064(2) Uani 1 d . .
H32B H 0.4115(6) 0.0296(5) -0.0531(5) 0.096 Uiso 1 d R .
C33' C 0.5736(6) 0.3576(5) 0.1476(4) 0.100(2) Uani 1 d . .
H33D H 0.5822(37) 0.3106(10) 0.1731(10) 0.150 Uiso 1 calc R .
H33E H 0.5297(23) 0.4133(20) 0.1798(8) 0.150 Uiso 1 calc R .
H33F H 0.6615(16) 0.3805(29) 0.1466(4) 0.150 Uiso 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
S23 O24 1.425(4) . ?
S23 O25 1.430(4) . ?
S23 N19 1.677(4) . ?
S23 C26 1.739(6) . ?
O17 C2 1.225(7) . ?
O22 C18 1.205(6) . ?
N1 C2 1.358(7) . ?
N1 C9 1.403(7) . ?
N1 C10 1.446(6) . ?
N19 C18 1.374(7) . ?
N19 C20 1.481(6) . ?
C2 C3 1.510(8) . ?
C3 C4 1.490(8) . ?
C3 C21 1.522(7) . ?
C3 C18 1.525(8) . ?
C4 C5 1.356(9) . ?
C4 C9 1.383(7) . ?
C5 C6 1.394(10) . ?
C6 C7 1.371(10) . ?
C7 C8 1.374(9) . ?
C8 C9 1.372(8) . ?
C10 C11 1.511(7) . ?
C11 C12 1.362(7) . ?
C11 C16 1.372(7) . ?
C12 C13 1.382(8) . ?
C13 C14 1.351(9) . ?
C14 C15 1.373(8) . ?
C15 C16 1.388(8) . ?
C20 C33 1.471(8) . ?
C20 C21 1.497(7) . ?
C26 C32 1.368(7) . ?
C26 C27 1.380(7) . ?
C27 C28 1.369(7) . ?
C28 C29 1.384(8) . ?
C29 C31 1.394(8) . ?
C29 C30 1.503(8) . ?
C31 C32 1.380(8) . ?
S23' O24' 1.425(4) . ?
S23' O25' 1.435(4) . ?
S23' N19' 1.681(4) . ?
S23' C26' 1.748(6) . ?
O17' C2' 1.203(6) . ?
O22' C18' 1.205(6) . ?
N1' C2' 1.361(7) . ?
N1' C9' 1.408(7) . ?
N1' C10' 1.459(6) . ?
N19' C18' 1.372(6) . ?
N19' C20' 1.483(6) . ?
C2' C3' 1.549(8) . ?
C3' C4' 1.479(7) . ?
C3' C21' 1.527(7) . ?
C3' C18' 1.541(7) . ?
C4' C5' 1.371(7) . ?
C4' C9' 1.391(7) . ?
C5' C6' 1.382(8) . ?
C6' C7' 1.377(8) . ?
C7' C8' 1.393(8) . ?
C8' C9' 1.369(8) . ?
C10' C11' 1.514(7) . ?
C11' C12' 1.370(7) . ?
C11' C16' 1.381(7) . ?
C12' C13' 1.388(8) . ?
C13' C14' 1.363(9) . ?
C14' C15' 1.360(9) . ?
C15' C16' 1.381(8) . ?
C20' C33' 1.478(7) . ?
C20' C21' 1.534(7) . ?
C26' C32' 1.376(7) . ?
C26' C27' 1.373(7) . ?
C27' C28' 1.374(7) . ?
C28' C29' 1.382(7) . ?
C29' C31' 1.373(8) . ?
C29' C30' 1.514(8) . ?
C31' C32' 1.373(8) . ?
