#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100945.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_4100945
loop_
_publ_author_name
'Ilia A. Guzei'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C38 H36 Cl4 N2 O6 S2'
_chemical_formula_sum            'C38 H36 Cl4 N2 O6 S2'
_chemical_formula_weight         822.61
_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                95.316(2)
_cell_angle_beta                 97.598(2)
_cell_angle_gamma                96.233(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2717(11)
_cell_length_b                   9.5873(17)
_cell_length_c                   16.319(3)
_cell_measurement_temperature    100(2)
_cell_volume                     961.2(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.421
_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               4100945
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
S1 S 0.45126(7) 1.00916(4) 0.69165(3) 0.02905(13) Uani 1 1 d . . .
Cl1 Cl -0.08685(8) 0.55759(5) 0.21549(3) 0.04048(15) Uani 1 1 d . . .
Cl2 Cl 0.15865(8) 0.40272(5) 0.33380(3) 0.03923(14) Uani 1 1 d . . .
O1 O 0.2202(2) 1.00457(14) 0.67981(9) 0.0370(3) Uani 1 1 d . . .
O2 O 0.5868(2) 1.14201(13) 0.70554(9) 0.0363(3) Uani 1 1 d . . .
O3 O 1.4693(2) 0.60346(13) 1.10100(9) 0.0383(3) Uani 1 1 d . . .
N1 N 0.5130(2) 0.92785(16) 0.77306(10) 0.0302(3) Uani 1 1 d . . .
C1 C 0.5248(3) 0.90866(18) 0.60629(11) 0.0274(4) Uani 1 1 d . . .
C2 C 0.7305(3) 0.93890(19) 0.58409(12) 0.0310(4) Uani 1 1 d . . .
H2 H 0.8273 1.0170 0.6121 0.037 Uiso 1 1 calc R . .
C3 C 0.7911(3) 0.8534(2) 0.52058(13) 0.0344(4) Uani 1 1 d . . .
H3 H 0.9309 0.8741 0.5050 0.041 Uiso 1 1 calc R . .
C4 C 0.6538(3) 0.7380(2) 0.47881(12) 0.0342(4) Uani 1 1 d . . .
C5 C 0.4485(3) 0.7099(2) 0.50176(12) 0.0323(4) Uani 1 1 d . . .
H5 H 0.3519 0.6318 0.4736 0.039 Uiso 1 1 calc R . .
C6 C 0.3833(3) 0.79458(19) 0.56517(12) 0.0299(4) Uani 1 1 d . . .
H6 H 0.2429 0.7747 0.5804 0.036 Uiso 1 1 calc R . .
C7 C 0.7252(4) 0.6462(2) 0.41022(15) 0.0463(5) Uani 1 1 d . . .
H7A H 0.6355 0.5543 0.4016 0.069 Uiso 1 1 calc R . .
H7B H 0.8774 0.6328 0.4256 0.069 Uiso 1 1 calc R . .
H7C H 0.7091 0.6917 0.3588 0.069 Uiso 1 1 calc R . .
C8 C 0.7433(3) 0.93054(18) 0.80849(12) 0.0300(4) Uani 1 1 d . . .
H8A H 0.7959 1.0173 0.8468 0.036 Uiso 1 1 calc R . .
H8B H 0.8369 0.9230 0.7643 0.036 Uiso 1 1 calc R . .
C9 C 0.7339(3) 0.80041(18) 0.85462(11) 0.0290(4) Uani 1 1 d . . .
C10 C 0.5386(3) 0.72476(19) 0.83770(11) 0.0316(4) Uani 1 1 d . . .
H10 H 0.5013 0.6390 0.8602 0.038 Uiso 1 1 calc R . .
C11 C 0.3868(3) 0.7902(2) 0.77974(13) 0.0353(4) Uani 1 1 d . . .
H11A H 0.2512 0.8034 0.8028 0.042 Uiso 1 1 calc R . .
H11B H 0.3510 0.7328 0.7250 0.042 Uiso 1 1 calc R . .
C12 C 0.9157(3) 0.76992(18) 0.90865(11) 0.0299(4) Uani 1 1 d . . .
C13 C 1.0692(3) 0.74641(18) 0.95496(11) 0.0297(4) Uani 1 1 d . . .
C14 C 1.2491(3) 0.71919(17) 1.01018(10) 0.0280(4) Uani 1 1 d . . .
C15 C 1.2679(3) 0.58227(18) 1.04670(11) 0.0315(4) Uani 1 1 d . . .
H15A H 1.1460 0.5593 1.0780 0.038 Uiso 1 1 calc R . .
H15B H 1.2673 0.5043 1.0024 0.038 Uiso 1 1 calc R . .
C16 C 1.5834(3) 0.74009(18) 1.09575(12) 0.0328(4) Uani 1 1 d . . .
H16A H 1.7216 0.7310 1.0738 0.039 Uiso 1 1 calc R . .
H16B H 1.6147 0.7959 1.1510 0.039 Uiso 1 1 calc R . .
C17 C 1.4322(3) 0.80809(17) 1.03715(11) 0.0292(4) Uani 1 1 d . . .
C18 C 1.4801(3) 0.94390(19) 1.01218(11) 0.0307(4) Uani 1 1 d . . .
C19 C 0.1696(3) 0.5447(2) 0.27177(14) 0.0396(5) Uani 1 1 d . . .
H19A H 0.2210 0.6340 0.3079 0.048 Uiso 1 1 calc R . .
H19B H 0.2746 0.5308 0.2324 0.048 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 1.4317(14) . ?
S1 O2 1.4339(14) . ?
S1 N1 1.6261(16) . ?
S1 C1 1.7603(19) . ?
Cl1 C19 1.766(2) . ?
Cl2 C19 1.771(2) . ?
O3 C15 1.427(2) . ?
O3 C16 1.438(2) . ?
N1 C8 1.480(2) . ?
N1 C11 1.484(2) . ?
C1 C6 1.389(3) . ?
C1 C2 1.394(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C7 1.505(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.515(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.335(3) . ?
C9 C12 1.421(3) . ?
C10 C11 1.482(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.198(3) . ?
C13 C14 1.411(3) . ?
C14 C17 1.350(3) . ?
C14 C15 1.501(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.499(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.413(2) . ?
C18 C18 1.193(4) 2_877 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
