#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100564.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_4100564
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C21 H12.5 Cl N O3 S2'
_chemical_formula_weight         426.39
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5875(15)
_cell_length_b                   28.279(6)
_cell_length_c                   10.105(2)
_cell_measurement_temperature    180(2)
_cell_volume                     2167.6(7)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.307
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H12.50 Cl N O3 S2'
_cod_database_code               4100564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Cl1 Cl 0.46171(10) 0.39609(3) 1.13747(8) 0.0421(2) Uani 1 1 d . . .
Cl2 Cl 0.91750(9) -0.02552(3) 0.13971(7) 0.03467(19) Uani 1 1 d . . .
S1 S 0.48688(10) 0.30068(3) 0.95399(7) 0.03262(19) Uani 1 1 d . . .
S2 S 0.35820(10) 0.33041(3) 0.46227(7) 0.0374(2) Uani 1 1 d . . .
S3 S 0.94446(10) 0.06760(3) 0.33036(7) 0.03028(18) Uani 1 1 d . . .
S4 S 0.84791(9) 0.03581(3) 0.81780(7) 0.03397(19) Uani 1 1 d . . .
O1 O 0.1974(3) 0.28187(7) 0.7941(2) 0.0394(5) Uani 1 1 d . . .
O2 O 0.3393(3) 0.37862(9) 0.4978(2) 0.0633(7) Uani 1 1 d . . .
O3 O 0.5267(3) 0.31415(9) 0.4235(2) 0.0593(8) Uani 1 1 d . . .
O4 O 0.6643(3) 0.08261(7) 0.48496(19) 0.0404(5) Uani 1 1 d . . .
O5 O 1.0182(2) 0.05240(9) 0.8566(2) 0.0517(7) Uani 1 1 d . . .
O6 O 0.8284(3) -0.01277(7) 0.7826(2) 0.0519(6) Uani 1 1 d . . .
N1 N 0.2816(3) 0.29476(8) 0.5856(2) 0.0239(5) Uani 1 1 d . . .
N2 N 0.7625(3) 0.07077(8) 0.6937(2) 0.0260(5) Uani 1 1 d . . .
C1 C 0.6638(3) 0.37251(11) 1.0927(3) 0.0297(7) Uani 1 1 d . . .
C2 C 0.8130(4) 0.39643(11) 1.1368(3) 0.0330(7) Uani 1 1 d . . .
H2 H 0.8025 0.4238 1.1905 0.040 Uiso 1 1 calc R . .
C3 C 0.9759(4) 0.38040(12) 1.1024(3) 0.0360(8) Uani 1 1 d . . .
H3 H 1.0785 0.3971 1.1312 0.043 Uiso 1 1 calc R . .
C4 C 0.9922(4) 0.34046(12) 1.0269(3) 0.0388(8) Uani 1 1 d . . .
H4 H 1.1057 0.3294 1.0038 0.047 Uiso 1 1 calc R . .
C5 C 0.8428(4) 0.31624(11) 0.9847(3) 0.0350(8) Uani 1 1 d . . .
H5 H 0.8553 0.2881 0.9345 0.042 Uiso 1 1 calc R . .
C6 C 0.6748(4) 0.33218(11) 1.0139(3) 0.0296(7) Uani 1 1 d . . .
C7 C 0.4632(4) 0.32682(10) 0.7821(3) 0.0290(7) Uani 1 1 d . . .
C8 C 0.6277(4) 0.31685(11) 0.7095(3) 0.0326(7) Uani 1 1 d . . .
H8 H 0.6493 0.2852 0.6829 0.039 Uiso 1 1 calc R . .
C9 C 0.7449(4) 0.34925(12) 0.6800(3) 0.0392(8) Uani 1 1 d . . .
C10 C 0.8607(5) 0.38025(14) 0.6464(4) 0.0620(11) Uani 1 1 d . . .
C11 C 0.4193(4) 0.37942(11) 0.7953(3) 0.0379(8) Uani 1 1 d . . .
H11A H 0.5155 0.3955 0.8436 0.057 Uiso 1 1 calc R . .
H11B H 0.3098 0.3830 0.8436 0.057 Uiso 1 1 calc R . .
H11C H 0.4046 0.3934 0.7069 0.057 Uiso 1 1 calc R . .
C12 C 0.3044(4) 0.29996(10) 0.7232(3) 0.0283(7) Uani 1 1 d . . .
C13 C 0.1172(4) 0.27021(10) 0.5430(3) 0.0271(7) Uani 1 1 d . . .
H13 H 0.0133 0.2877 0.5773 0.033 Uiso 1 1 calc R . .
C14 C 0.1039(4) 0.21769(10) 0.5815(3) 0.0357(7) Uani 1 1 d . . .
H14A H 0.2175 0.2057 0.6184 0.043 Uiso 1 1 calc R . .
H14B H 0.0106 0.2125 0.6466 0.043 Uiso 1 1 calc R . .
C15 C 0.0567(4) 0.19414(11) 0.4481(3) 0.0419(8) Uani 1 1 d . . .
H15 H 0.0683 0.1589 0.4480 0.050 Uiso 1 1 calc R . .
C16 C -0.1265(4) 0.21244(13) 0.4039(3) 0.0529(10) Uani 1 1 d . . .
H16A H -0.2087 0.2122 0.4785 0.064 Uiso 1 1 calc R . .
H16B H -0.1768 0.1929 0.3308 0.064 Uiso 1 1 calc R . .
C17 C -0.0910(4) 0.26401(13) 0.3564(3) 0.0424(8) Uani 1 1 d . . .
H17A H -0.1154 0.2675 0.2603 0.051 Uiso 1 1 calc R . .
H17B H -0.1623 0.2872 0.4052 0.051 Uiso 1 1 calc R . .
C18 C 0.1070(3) 0.26936(10) 0.3903(3) 0.0289(7) Uani 1 1 d . . .
C19 C 0.1960(4) 0.31370(10) 0.3424(3) 0.0355(8) Uani 1 1 d . . .
H19A H 0.1083 0.3393 0.3302 0.043 Uiso 1 1 calc R . .
H19B H 0.2516 0.3077 0.2563 0.043 Uiso 1 1 calc R . .
C20 C 0.1798(4) 0.21975(11) 0.3529(3) 0.0355(8) Uani 1 1 d . . .
C21 C 0.1479(5) 0.20697(14) 0.2060(3) 0.0551(10) Uani 1 1 d . . .
H21A H 0.1872 0.1745 0.1904 0.083 Uiso 1 1 calc R . .
H21B H 0.2142 0.2287 0.1505 0.083 Uiso 1 1 calc R . .
H21C H 0.0218 0.2096 0.1837 0.083 Uiso 1 1 calc R . .
C22 C 0.3755(4) 0.21129(12) 0.3828(3) 0.0468(9) Uani 1 1 d . . .
H22A H 0.4051 0.2222 0.4727 0.070 Uiso 1 1 calc R . .
H22B H 0.4458 0.2288 0.3191 0.070 Uiso 1 1 calc R . .
H22C H 0.4013 0.1774 0.3758 0.070 Uiso 1 1 calc R . .
C23 C 1.1319(3) 0.03928(10) 0.2659(2) 0.0256(6) Uani 1 1 d . . .
C24 C 1.2990(4) 0.05731(11) 0.2941(3) 0.0311(7) Uani 1 1 d . . .
H24 H 1.3109 0.0848 0.3474 0.037 Uiso 1 1 calc R . .
C25 C 1.4474(4) 0.03614(11) 0.2463(3) 0.0346(7) Uani 1 1 d . . .
H25 H 1.5606 0.0489 0.2670 0.042 Uiso 1 1 calc R . .
C26 C 1.4316(4) -0.00362(11) 0.1686(3) 0.0343(8) Uani 1 1 d . . .
H26 H 1.5345 -0.0187 0.1375 0.041 Uiso 1 1 calc R . .
C27 C 1.2683(4) -0.02165(10) 0.1355(3) 0.0308(7) Uani 1 1 d . . .
H27 H 1.2575 -0.0486 0.0797 0.037 Uiso 1 1 calc R . .
C28 C 1.1195(3) -0.00008(10) 0.1846(3) 0.0259(7) Uani 1 1 d . . .
C29 C 0.9300(3) 0.03739(11) 0.4971(3) 0.0284(7) Uani 1 1 d . . .
C30 C 1.1027(4) 0.04385(12) 0.5696(3) 0.0353(8) Uani 1 1 d . . .
H30 H 1.1235 0.0729 0.6147 0.042 Uiso 1 1 calc R . .
C31 C 1.2271(4) 0.01147(13) 0.5741(3) 0.0419(8) Uani 1 1 d . . .
C32 C 1.3550(5) -0.01832(14) 0.5730(4) 0.0577(10) Uani 1 1 d . . .
C33 C 0.8766(4) -0.01446(10) 0.4765(3) 0.0387(8) Uani 1 1 d . . .
H33A H 0.8625 -0.0297 0.5627 0.058 Uiso 1 1 calc R . .
H33B H 0.9683 -0.0309 0.4277 0.058 Uiso 1 1 calc R . .
H33C H 0.7648 -0.0159 0.4259 0.058 Uiso 1 1 calc R . .
C34 C 0.7768(4) 0.06456(10) 0.5569(3) 0.0285(7) Uani 1 1 d . . .
C35 C 0.5979(3) 0.09498(10) 0.7341(3) 0.0281(7) Uani 1 1 d . . .
H35 H 0.4931 0.0768 0.7003 0.034 Uiso 1 1 calc R . .
C36 C 0.5799(4) 0.14713(11) 0.6926(3) 0.0381(8) Uani 1 1 d . . .
H36A H 0.6909 0.1594 0.6562 0.046 Uiso 1 1 calc R . .
H36B H 0.4829 0.1516 0.6265 0.046 Uiso 1 1 calc R . .
C37 C 0.5384(4) 0.17093(12) 0.8244(3) 0.0432(9) Uani 1 1 d . . .
H37 H 0.5477 0.2062 0.8228 0.052 Uiso 1 1 calc R . .
C38 C 0.3602(4) 0.15239(13) 0.8710(3) 0.0515(10) Uani 1 1 d . . .
H38A H 0.2718 0.1520 0.7973 0.062 Uiso 1 1 calc R . .
H38B H 0.3152 0.1721 0.9438 0.062 Uiso 1 1 calc R . .
C39 C 0.4014(4) 0.10160(13) 0.9198(3) 0.0405(8) Uani 1 1 d . . .
H39A H 0.3841 0.0985 1.0162 0.049 Uiso 1 1 calc R . .
H39B H 0.3276 0.0779 0.8722 0.049 Uiso 1 1 calc R . .
C40 C 0.5975(4) 0.09658(10) 0.8854(3) 0.0297(7) Uani 1 1 d . . .
C41 C 0.6890(4) 0.05256(11) 0.9368(3) 0.0343(8) Uani 1 1 d . . .
H41A H 0.6024 0.0268 0.9484 0.041 Uiso 1 1 calc R . .
H41B H 0.7480 0.0590 1.0234 0.041 Uiso 1 1 calc R . .
C42 C 0.6710(4) 0.14653(12) 0.9218(3) 0.0371(8) Uani 1 1 d . . .
C43 C 0.8637(4) 0.15604(12) 0.8906(3) 0.0501(9) Uani 1 1 d . . .
H43A H 0.9402 0.1396 0.9552 0.075 Uiso 1 1 calc R . .
H43B H 0.8866 0.1901 0.8950 0.075 Uiso 1 1 calc R . .
H43C H 0.8879 0.1445 0.8014 0.075 Uiso 1 1 calc R . .
C44 C 0.6468(4) 0.15998(13) 1.0677(3) 0.0532(10) Uani 1 1 d . . .
H44A H 0.7267 0.1410 1.1239 0.080 Uiso 1 1 calc R . .
H44B H 0.5246 0.1538 1.0920 0.080 Uiso 1 1 calc R . .
H44C H 0.6734 0.1936 1.0801 0.080 Uiso 1 1 calc R . .
H32A H 1.3848 -0.0432 0.6500 0.057(10) Uiso 1 1 d R . .
H32B H 1.4526 -0.0238 0.4827 0.083(11) Uiso 1 1 d R . .
H10B H 0.9930 0.3781 0.7003 0.25(3) Uiso 1 1 d R . .
H10A H 0.8441 0.3990 0.5384 0.131(17) Uiso 1 1 d 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
Cl1 C1 1.742(3) . ?
Cl2 C28 1.743(3) . ?
S1 C6 1.775(3) . ?
S1 C7 1.892(3) . ?
S2 O2 1.418(3) . ?
S2 O3 1.423(2) . ?
S2 N1 1.715(2) . ?
S2 C19 1.770(3) . ?
S3 C23 1.770(3) . ?
S3 C29 1.895(3) . ?
S4 O5 1.421(2) . ?
S4 O6 1.426(2) . ?
S4 N2 1.712(2) . ?
S4 C41 1.788(3) . ?
O1 C12 1.210(3) . ?
O4 C34 1.219(3) . ?
N1 C12 1.405(3) . ?
N1 C13 1.482(3) . ?
N2 C34 1.400(3) . ?
N2 C35 1.490(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.369(4) . ?
C3 C4 1.370(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.391(4) . ?
C7 C8 1.490(4) . ?
C7 C11 1.531(4) . ?
C7 C12 1.532(4) . ?
C8 C9 1.316(4) . ?
C9 C10 1.293(5) . ?
C13 C14 1.539(4) . ?
C13 C18 1.543(4) . ?
C14 C15 1.538(4) . ?
C15 C20 1.539(4) . ?
C15 C16 1.539(4) . ?
C16 C17 1.561(5) . ?
C17 C18 1.540(4) . ?
C18 C19 1.510(4) . ?
C18 C20 1.558(4) . ?
C20 C22 1.527(4) . ?
C20 C21 1.541(4) . ?
C23 C28 1.386(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.373(4) . ?
C25 C26 1.375(4) . ?
C26 C27 1.373(4) . ?
C27 C28 1.386(4) . ?
C29 C30 1.496(4) . ?
C29 C34 1.530(4) . ?
C29 C33 1.534(4) . ?
C30 C31 1.315(4) . ?
C31 C32 1.285(4) . ?
C35 C40 1.530(4) . ?
C35 C36 1.538(4) . ?
C36 C37 1.532(4) . ?
C37 C38 1.535(4) . ?
C37 C42 1.552(4) . ?
C38 C39 1.548(5) . ?
C39 C40 1.543(4) . ?
C40 C41 1.511(4) . ?
C40 C42 1.559(4) . ?
C42 C43 1.527(4) . ?
C42 C44 1.538(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659937
