#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008889.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_2008889
loop_
_publ_author_name
'Mah\'ia, Jos\'e'
'Maestro, Miguel A.'
'V\'azquez, Miguel'
'Bermejo, Manuel R.'
'Sanmart\'in, Jes\'us'
'Maneiro, Marcelino'
_publ_section_title
;
N,N'--Bis--(2--tosylaminobenzylidene)--1,3--propanediamine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1545
_journal_page_last               1547
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C31 H32 N4 O4 S2'
_chemical_formula_structural     'C31 H32 N4 O4 S2'
_chemical_formula_sum            'C31 H32 N4 O4 S2'
_chemical_formula_weight         588.73
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_angle_alpha                103.1120(10)
_cell_angle_beta                 102.2960(10)
_cell_angle_gamma                93.03
_cell_formula_units_Z            2
_cell_length_a                   8.866
_cell_length_b                   12.9431(2)
_cell_length_c                   13.9107(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1510.35(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.295
_refine_ls_R_factor_obs          0.0493
_refine_ls_wR_factor_obs         0.1341
_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               2008889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0497(3) 0.0615(3) 0.0706(3) 0.0010(2) 0.0200(2) 0.0129(2)
S2 0.0737(4) 0.0578(3) 0.0798(4) 0.0070(2) 0.0269(3) 0.0251(3)
O1 0.0655(9) 0.0649(9) 0.0940(11) -0.0100(7) 0.0226(8) 0.0170(8)
O2 0.0644(9) 0.0826(10) 0.0861(10) 0.0122(7) 0.0361(8) 0.0143(8)
O3 0.0907(12) 0.0522(8) 0.1078(12) 0.0007(8) 0.0244(10) 0.0202(8)
O4 0.0872(11) 0.0902(12) 0.1046(12) 0.0183(9) 0.0470(10) 0.0430(10)
N1 0.0553(9) 0.0706(11) 0.0600(9) 0.0065(8) 0.0136(7) 0.0080(8)
N2 0.0838(14) 0.0758(13) 0.0683(11) -0.0075(11) 0.0085(10) 0.0172(9)
N3 0.0743(12) 0.0673(11) 0.0737(11) -0.0080(9) 0.0173(9) 0.0147(9)
N4 0.0833(12) 0.0590(10) 0.0640(10) 0.0091(9) 0.0142(9) 0.0160(8)
C1 0.114(2) 0.135(3) 0.087(2) -0.010(2) 0.018(2) 0.049(2)
C2 0.0604(13) 0.093(2) 0.0733(14) 0.0003(11) 0.0123(10) 0.0275(13)
C3 0.089(2) 0.0664(14) 0.091(2) -0.0047(12) 0.0244(14) 0.0227(12)
C4 0.085(2) 0.0611(12) 0.0733(14) -0.0024(11) 0.0250(12) 0.0073(10)
C5 0.0464(9) 0.0583(11) 0.0634(11) 0.0027(8) 0.0129(8) 0.0095(9)
C6 0.0585(12) 0.0586(11) 0.0680(12) 0.0031(9) 0.0063(9) 0.0068(9)
C7 0.0673(13) 0.088(2) 0.0609(12) 0.0073(12) 0.0074(10) 0.0080(11)
C8 0.0565(11) 0.0651(12) 0.0625(11) 0.0093(9) 0.0183(9) 0.0249(9)
C9 0.0703(14) 0.0719(14) 0.0846(15) 0.0132(11) 0.0210(12) 0.0147(12)
C10 0.101(2) 0.083(2) 0.107(2) 0.033(2) 0.042(2) 0.0232(15)
C11 0.082(2) 0.114(2) 0.126(2) 0.043(2) 0.050(2) 0.053(2)
C12 0.0577(13) 0.107(2) 0.116(2) 0.0162(13) 0.0254(13) 0.053(2)
C13 0.0570(11) 0.0740(13) 0.0781(13) 0.0050(10) 0.0146(10) 0.0336(11)
C14 0.0652(14) 0.086(2) 0.081(2) -0.0067(12) 0.0001(12) 0.0324(13)
C15 0.107(2) 0.089(2) 0.0625(13) -0.0126(15) 0.0019(13) 0.0161(12)
C16 0.102(2) 0.086(2) 0.0713(14) 0.0035(14) 0.0189(13) 0.0213(13)
C17 0.104(2) 0.076(2) 0.099(2) -0.0085(14) 0.043(2) 0.0166(14)
C18 0.0757(15) 0.0719(15) 0.0803(15) -0.0071(11) 0.0161(12) 0.0269(12)
C19 0.0583(12) 0.0620(12) 0.0764(13) -0.0025(9) 0.0046(10) 0.0206(10)
C20 0.081(2) 0.0680(14) 0.097(2) 0.0037(12) 0.0099(14) 0.0324(13)
C21 0.096(2) 0.0647(15) 0.120(2) 0.0188(13) 0.019(2) 0.028(2)
C22 0.111(2) 0.077(2) 0.106(2) 0.032(2) 0.031(2) 0.016(2)
C23 0.100(2) 0.077(2) 0.086(2) 0.0258(14) 0.0282(14) 0.0249(13)
C24 0.0585(11) 0.0584(11) 0.0706(12) 0.0043(9) 0.0052(9) 0.0158(10)
C25 0.0751(13) 0.0539(10) 0.0581(10) 0.0112(9) 0.0232(10) 0.0206(9)
C26 0.092(2) 0.0640(13) 0.0642(12) 0.0234(12) 0.0310(12) 0.0168(10)
C27 0.104(2) 0.0636(13) 0.0546(11) 0.0095(12) 0.0171(12) 0.0084(10)
C28 0.085(2) 0.0709(13) 0.0591(12) 0.0042(11) 0.0171(11) 0.0195(10)
C29 0.078(2) 0.078(2) 0.0766(14) 0.0142(12) 0.0258(12) 0.0098(12)
C30 0.083(2) 0.0614(12) 0.0692(13) 0.0102(11) 0.0246(11) 0.0038(10)
C31 0.093(2) 0.112(2) 0.089(2) -0.012(2) 0.009(2) 0.015(2)
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 -0.00670(6) 0.74137(4) 0.04085(4) 0.0604(2) Uani d . 1 . S
S2 -0.36671(7) 0.31826(4) -0.58808(4) 0.0677(2) Uani d . 1 . S
O1 0.0555(2) 0.85086(12) 0.07630(13) 0.0752(4) Uani d . 1 . O
O2 0.0712(2) 0.66828(13) -0.01995(12) 0.0757(4) Uani d . 1 . O
O3 -0.3663(2) 0.42698(12) -0.53628(14) 0.0835(5) Uani d . 1 . O
O4 -0.2683(2) 0.29132(14) -0.65705(14) 0.0867(5) Uani d . 1 . O
N1 -0.1815(2) 0.73153(14) -0.02819(13) 0.0633(4) Uani d . 1 . N
H1A -0.1999(2) 0.69088(14) -0.08849(13) 0.076 Uiso calc R 1 . H
N2 -0.3883(3) 0.5771(2) -0.15505(15) 0.0780(5) Uani d . 1 . N
N3 -0.4318(2) 0.2447(2) -0.33542(14) 0.0728(5) Uani d . 1 . N
N4 -0.3226(2) 0.25578(14) -0.49818(13) 0.0690(5) Uani d . 1 . N
H4A -0.3147(2) 0.29304(14) -0.43735(13) 0.083 Uiso calc R 1 . H
C1 -0.0623(4) 0.5713(3) 0.4036(2) 0.1104(10) Uani d . 1 . C
H1B -0.0413 0.6290 0.4634 0.166 Uiso calc R 1 . H
H1C 0.0121 0.5209 0.4118 0.166 Uiso calc R 1 . H
H1D -0.1649 0.5367 0.3932 0.166 Uiso calc R 1 . H
C2 -0.0508(3) 0.6144(2) 0.3130(2) 0.0750(6) Uani d . 1 . C
C3 -0.0680(3) 0.5461(2) 0.2180(2) 0.0813(7) Uani d . 1 . C
H3A -0.0880 0.4730 0.2099 0.098 Uiso calc R 1 . H
C4 -0.0560(3) 0.5850(2) 0.1353(2) 0.0739(6) Uani d . 1 . C
H4B -0.0691 0.5385 0.0718 0.089 Uiso calc R 1 . H
C5 -0.0245(2) 0.6936(2) 0.14690(15) 0.0570(4) Uani d . 1 . C
C6 -0.0073(2) 0.7629(2) 0.2404(2) 0.0646(5) Uani d . 1 . C
H6A 0.0134 0.8359 0.2484 0.077 Uiso calc R 1 . H
C7 -0.0213(3) 0.7226(2) 0.3223(2) 0.0750(6) Uani d . 1 . C
H7A -0.0105 0.7695 0.3854 0.090 Uiso calc R 1 . H
C8 -0.3060(2) 0.7832(2) 0.0013(2) 0.0590(5) Uani d . 1 . C
C9 -0.2857(3) 0.8798(2) 0.0722(2) 0.0757(6) Uani d . 1 . C
H9A -0.1860 0.9126 0.1035 0.091 Uiso calc R 1 . H
C10 -0.4127(4) 0.9282(2) 0.0971(2) 0.0935(8) Uani d . 1 . C
H10A -0.3976 0.9929 0.1453 0.112 Uiso calc R 1 . H
C11 -0.5610(3) 0.8809(3) 0.0507(3) 0.0983(9) Uani d . 1 . C
H11A -0.6462 0.9131 0.0677 0.118 Uiso calc R 1 . H
C12 -0.5819(3) 0.7863(2) -0.0203(2) 0.0885(8) Uani d . 1 . C
H12A -0.6824 0.7551 -0.0520 0.106 Uiso calc R 1 . H
C13 -0.4571(2) 0.7348(2) -0.0470(2) 0.0674(5) Uani d . 1 . C
C14 -0.4893(3) 0.6338(2) -0.1252(2) 0.0788(7) Uani d . 1 . C
H14A -0.5929 0.6094 -0.1555 0.095 Uiso calc R 1 . H
C15 -0.4431(4) 0.4760(2) -0.2312(2) 0.0902(8) Uani d . 1 . C
H15A -0.3799 0.4663 -0.2809 0.108 Uiso calc R 1 . H
H15B -0.5496 0.4777 -0.2662 0.108 Uiso calc R 1 . H
C16 -0.4338(4) 0.3856(2) -0.1814(2) 0.0863(7) Uani d . 1 . C
H16A -0.4838 0.4014 -0.1248 0.104 Uiso calc R 1 . H
H16B -0.3256 0.3787 -0.1544 0.104 Uiso calc R 1 . H
C17 -0.5096(4) 0.2806(2) -0.2527(2) 0.0917(8) Uani d . 1 . C
H17A -0.5090 0.2265 -0.2144 0.110 Uiso calc R 1 . H
H17B -0.6170 0.2881 -0.2813 0.110 Uiso calc R 1 . H
C18 -0.3942(3) 0.1500(2) -0.3507(2) 0.0755(6) Uani d . 1 . C
H18A -0.4120 0.1102 -0.3056 0.091 Uiso calc R 1 . H
C19 -0.3252(2) 0.0986(2) -0.4333(2) 0.0670(5) Uani d . 1 . C
C20 -0.2901(3) -0.0064(2) -0.4386(2) 0.0819(7) Uani d . 1 . C
H20A -0.3074 -0.0390 -0.3882 0.098 Uiso calc R 1 . H
C21 -0.2315(3) -0.0623(2) -0.5147(2) 0.0934(8) Uani d . 1 . C
H21A -0.2099 -0.1322 -0.5169 0.112 Uiso calc R 1 . H
C22 -0.2050(4) -0.0138(2) -0.5884(2) 0.0975(8) Uani d . 1 . C
H22A -0.1652 -0.0515 -0.6411 0.117 Uiso calc R 1 . H
C23 -0.2363(3) 0.0903(2) -0.5859(2) 0.0853(7) Uani d . 1 . C
H23A -0.2171 0.1217 -0.6366 0.102 Uiso calc R 1 . H
C24 -0.2959(2) 0.1480(2) -0.5083(2) 0.0640(5) Uani d . 1 . C
C25 -0.5577(3) 0.2675(2) -0.65312(15) 0.0598(5) Uani d . 1 . C
C26 -0.5867(3) 0.1800(2) -0.7361(2) 0.0705(6) Uani d . 1 . C
H26A -0.5049 0.1489 -0.7594 0.085 Uiso calc R 1 . H
C27 -0.7382(3) 0.1398(2) -0.7836(2) 0.0753(6) Uani d . 1 . C
H27A -0.7572 0.0804 -0.8384 0.090 Uiso calc R 1 . H
C28 -0.8622(3) 0.1850(2) -0.7522(2) 0.0710(6) Uani d . 1 . C
C29 -0.8309(3) 0.2729(2) -0.6702(2) 0.0776(6) Uani d . 1 . C
H29A -0.9131 0.3045 -0.6480 0.093 Uiso calc R 1 . H
C30 -0.6804(3) 0.3148(2) -0.6204(2) 0.0719(6) Uani d . 1 . C
H30A -0.6618 0.3740 -0.5655 0.086 Uiso calc R 1 . H
C31 -1.0269(3) 0.1396(3) -0.8056(2) 0.1021(9) Uani d . 1 . C
H31A -1.0310 0.1061 -0.8753 0.153 Uiso calc R 1 . H
H31B -1.0931 0.1961 -0.8024 0.153 Uiso calc R 1 . H
H31C -1.0615 0.0879 -0.7731 0.153 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.428(2) no
S1 O2 . 1.4292(15) no
S1 N1 . 1.622(2) no
S1 C5 . 1.757(2) no
S2 O3 . 1.427(2) no
S2 O4 . 1.428(2) no
S2 N4 . 1.629(2) no
S2 C25 . 1.755(2) no
N1 C8 . 1.407(3) no
N2 C14 . 1.266(3) yes
N2 C15 . 1.468(3) no
N3 C18 . 1.271(3) yes
N3 C17 . 1.465(3) no
N4 C24 . 1.407(3) no
C1 C2 . 1.508(3) no
C2 C7 . 1.382(3) no
C2 C3 . 1.386(3) no
C3 C4 . 1.377(3) no
C4 C5 . 1.384(3) no
C5 C6 . 1.375(3) no
C6 C7 . 1.381(3) no
C8 C9 . 1.381(3) no
C8 C13 . 1.406(3) no
C9 C10 . 1.386(3) no
C10 C11 . 1.376(4) no
C11 C12 . 1.364(4) no
C12 C13 . 1.395(3) no
C13 C14 . 1.469(3) no
C15 C16 . 1.487(4) no
C16 C17 . 1.514(3) no
C18 C19 . 1.460(3) no
C19 C20 . 1.399(3) no
C19 C24 . 1.403(3) no
C20 C21 . 1.357(4) no
C21 C22 . 1.371(4) no
C22 C23 . 1.384(4) no
C23 C24 . 1.386(3) no
C25 C30 . 1.386(3) no
C25 C26 . 1.389(3) no
C26 C27 . 1.380(3) no
C27 C28 . 1.378(3) no
C28 C29 . 1.384(3) no
C28 C31 . 1.510(4) no
C29 C30 . 1.383(3) no