#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100225.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_4100225
_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                103.37(8)
_cell_angle_beta                 95.24(8)
_cell_angle_gamma                113.10(8)
_cell_formula_units_Z            2
_cell_length_a                   9.750(10)
_cell_length_b                   10.807(12)
_cell_length_c                   12.172(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1123.7(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.361
_refine_ls_R_factor_obs          0.0355
_refine_ls_wR_factor_obs         0.1044
_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               4100225
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 0.26349(8) 0.53006(8) 0.69523(6) 0.0572(4) Uani 1 d . .
O17 O -0.0137(3) 0.0741(2) 0.6565(2) 0.0802(7) Uani 1 d . .
O22 O -0.0441(2) 0.4212(2) 0.7541(2) 0.0663(6) Uani 1 d . .
O24 O 0.2513(2) 0.6580(2) 0.7016(2) 0.0762(6) Uani 1 d . .
O25 O 0.3780(2) 0.5061(2) 0.6413(2) 0.0724(7) Uani 1 d . .
N1 N -0.2541(3) 0.0397(2) 0.6846(2) 0.0615(7) Uani 1 d . .
N19 N 0.1006(2) 0.3969(2) 0.6195(2) 0.0481(6) Uani 1 d . .
C2 C -0.1241(4) 0.0999(3) 0.6474(2) 0.0591(8) Uani 1 d . .
C3 C -0.1399(3) 0.2086(3) 0.5915(2) 0.0487(7) Uani 1 d . .
C5 C -0.3832(3) 0.2517(3) 0.5576(2) 0.0594(8) Uani 1 d . .
H5A H -0.3425(3) 0.3179(3) 0.5151(2) 0.089 Uiso 1 d R .
C6 C -0.5267(4) 0.2193(4) 0.5829(3) 0.0743(10) Uani 1 d . .
H6A H -0.5876(4) 0.2625(4) 0.5569(3) 0.111 Uiso 1 d R .
C6 C -0.2993(3) 0.1872(3) 0.5958(2) 0.0511(7) Uani 1 d . .
C7 C -0.5829(4) 0.1260(4) 0.6441(3) 0.0798(11) Uani 1 d . .
H7A H -0.6815(4) 0.1079(4) 0.6622(3) 0.120 Uiso 1 d R .
C8 C -0.5024(4) 0.0586(3) 0.6808(3) 0.0726(9) Uani 1 d . .
H8A H -0.5441(4) -0.0098(3) 0.7212(3) 0.109 Uiso 1 d R .
C9 C -0.3595(3) 0.0917(3) 0.6563(2) 0.0563(8) Uani 1 d . .
C10 C -0.2821(4) -0.0720(3) 0.7390(3) 0.0817(10) Uani 1 d . .
H10A H -0.2154(4) -0.1157(3) 0.7191(3) 0.123 Uiso 1 d R .
H10B H -0.3851(4) -0.1414(3) 0.7084(3) 0.123 Uiso 1 d R .
C11 C -0.2594(4) -0.0219(3) 0.8676(3) 0.0644(8) Uani 1 d . .
C12 C -0.3671(4) -0.0891(3) 0.9229(3) 0.0842(11) Uani 1 d . .
H12A H -0.4611(4) -0.1643(3) 0.8774(3) 0.126 Uiso 1 d R .
C13 C -0.3478(6) -0.0492(4) 1.0403(4) 0.0941(12) Uani 1 d . .
H13A H -0.4242(6) -0.1000(4) 1.0777(4) 0.141 Uiso 1 d R .
C14 C -0.2176(6) 0.0588(5) 1.1040(3) 0.0963(12) Uani 1 d . .
H14A H -0.2023(6) 0.0874(5) 1.1866(3) 0.144 Uiso 1 d R .
C15 C -0.1102(5) 0.1280(5) 1.0518(4) 0.128(2) Uani 1 d . .
H15A H -0.0191(5) 0.2074(5) 1.0970(4) 0.193 Uiso 1 d R .
C16 C -0.1299(5) 0.0873(5) 0.9333(4) 0.1105(14) Uani 1 d . .
H16A H -0.0506(5) 0.1353(5) 0.8966(4) 0.166 Uiso 1 d R .
C18 C -0.0272(3) 0.3541(3) 0.6672(2) 0.0496(7) Uani 1 d . .
C20 C 0.0862(3) 0.2938(3) 0.5096(2) 0.0505(7) Uani 1 d . .
H20A H 0.1406(3) 0.2400(3) 0.5238(2) 0.076 Uiso 1 d R .
C21 C -0.0840(3) 0.2002(3) 0.4782(2) 0.0524(7) Uani 1 d . .
H21A H -0.1340(3) 0.2333(3) 0.4280(2) 0.079 Uiso 1 d R .
H21B H -0.1041(3) 0.1048(3) 0.4400(2) 0.079 Uiso 1 d R .
C26 C 0.2766(3) 0.5075(3) 0.8326(2) 0.0512(7) Uani 1 d . .
C27 C 0.2668(3) 0.6033(3) 0.9242(3) 0.0680(9) Uani 1 d . .
H27A H 0.2547(3) 0.6841(3) 0.9138(3) 0.102 Uiso 1 d R .
C28 C 0.2746(4) 0.5811(3) 1.0315(3) 0.0692(9) Uani 1 d . .
H28A H 0.2696(4) 0.6484(3) 1.0963(3) 0.104 Uiso 1 d R .
C29 C 0.2903(3) 0.4670(3) 1.0484(2) 0.0594(8) Uani 1 d . .
C30 C 0.2961(4) 0.4431(4) 1.1654(3) 0.0829(10) Uani 1 d . .
H30A H 0.3056(26) 0.5258(9) 1.2222(4) 0.124 Uiso 1 calc R .
H30B H 0.3821(15) 0.4238(24) 1.1838(9) 0.124 Uiso 1 calc R .
H30C H 0.2042(12) 0.3647(15) 1.1648(6) 0.124 Uiso 1 calc R .
C31 C 0.2978(4) 0.3722(4) 0.9551(3) 0.0722(9) Uani 1 d . .
H31A H 0.3054(4) 0.2895(4) 0.9652(3) 0.108 Uiso 1 d R .
C32 C 0.2922(3) 0.3918(3) 0.8474(3) 0.0670(9) Uani 1 d . .
H32A H 0.2996(3) 0.3257(3) 0.7831(3) 0.100 Uiso 1 d R .
C33 C 0.1413(4) 0.3591(3) 0.4159(2) 0.0683(9) Uani 1 d . .
H33A H 0.2496(5) 0.4138(16) 0.4373(8) 0.102 Uiso 1 calc R .
H33B H 0.0927(17) 0.4187(16) 0.4058(12) 0.102 Uiso 1 calc R .
H33C H 0.1167(20) 0.2862(3) 0.3450(4) 0.102 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 1.419(3) . ?
S23 O25 1.423(2) . ?
S23 N19 1.664(4) . ?
S23 C26 1.745(3) . ?
O17 C2 1.215(4) . ?
O22 C18 1.201(3) . ?
N1 C2 1.353(4) . ?
N1 C9 1.404(4) . ?
N1 C10 1.454(4) . ?
N19 C18 1.382(4) . ?
N19 C20 1.485(4) . ?
C2 C3 1.536(4) . ?
C3 C6 1.487(4) . ?
C3 C21 1.525(4) . ?
C3 C18 1.522(5) . ?
C5 C6 1.378(4) . ?
C5 C6 1.385(4) . ?
C6 C7 1.363(5) . ?
C6 C9 1.381(4) . ?
C7 C8 1.373(5) . ?
C8 C9 1.375(4) . ?
C10 C11 1.497(5) . ?
C11 C16 1.355(5) . ?
C11 C12 1.357(4) . ?
C12 C13 1.366(5) . ?
C13 C14 1.347(6) . ?
C14 C15 1.337(6) . ?
C15 C16 1.378(6) . ?
C20 C33 1.507(4) . ?
C20 C21 1.520(4) . ?
C26 C32 1.367(4) . ?
C26 C27 1.373(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.359(4) . ?
C29 C31 1.372(4) . ?
C29 C30 1.504(4) . ?
C31 C32 1.374(4) . ?
