#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001680
loop_
_publ_author_name
'Evans, D. J.'
'Hughes, D. L.'
'Leigh, G. J.'
'Garcia, G.'
'Santana, M. D.'
_publ_section_title
;
 Structure of
 4,7-bis(4-mercaptobenzoyl)-1-tosyl-1,4,7-triazacyclononane
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               908
_journal_paper_doi               10.1107/S0108270192012770
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C27 H29 N3 O4 S3,0.5(C6 H14)'
_chemical_formula_sum            'C30 H36 N3 O4 S3'
_chemical_formula_weight         598.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 100.07(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   24.113(5)
_cell_length_b                   11.020(5)
_cell_length_c                   12.065(4)
_cell_volume                     3156.6(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.26
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1268
_cod_data_source_file            al1031.cif
_cod_data_source_block           al1031_Structure_1_of_1
_cod_original_cell_volume        3156.7
_cod_database_code               2001680
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .2194(3) .4918(5) .3538(5) .046(2)
C(2) .2130(3) .5348(6) .2380(7) .054(3)
C(3) .2680(3) .5437(6) .1910(7) .056(3)
N(4) .3010(3) .6569(5) .2209(5) .052(2)
C(5) .3580(3) .6439(7) .2792(7) .058(3)
C(6) .3653(3) .6323(6) .4062(7) .055(3)
N(7) .3402(3) .5213(5) .4435(5) .048(2)
C(8) .2956(3) .5339(7) .5117(7) .057(3)
C(9) .2412(3) .5748(6) .4452(7) .052(3)
C(1) .2000(3) .3836(7) .3794(7) .052(3)
O(1) .1978(3) .3569(5) .4785(5) .068(2)
C(11) .1845(3) .2918(6) .2879(6) .047(3)
C(12) .1316(4) .2498(7) .2614(7) .060(3)
C(13) .1171(4) .1582(8) .1820(7) .064(3)
C(14) .1581(4) .1086(7) .1293(6) .055(3)
C(15) .2119(3) .1507(7) .1549(6) .055(3)
C(16) .2245(4) .2401(7) .2343(7) .058(3)
S(1) .13830(10) -.0043(2) .0245(2) .0850(10)
C(4) .2797(4) .7545(7) .1590(8) .063(3)
O(4) .2346(3) .7518(5) .0965(6) .084(3)
C(41) .3139(3) .8698(6) .1679(7) .057(3)
C(42) .3248(4) .9382(7) .2630(7) .061(3)
C(43) .3513(4) 1.0507(7) .2634(7) .065(3)
C(44) .3661(4) 1.0908(7) .1642(8) .075(4)
C(45) .3568(5) 1.0221(8) .0696(8) .096(5)
C(46) .3296(4) .9107(8) .0722(7) .077(4)
S(4) .3981(2) 1.2354(3) .1562(3) .130(2)
S(7) .37738(9) .3979(2) .4581(2) .053(7)
O(71) .3391(2) .2980(4) .4373(5) .066(2)
O(72) .4208(2) .4135(4) .3905(5) .065(2)
C(71) .4103(3) .3855(7) .5973(7) .057(3)
C(72) .4606(3) .4454(8) .6366(7) .062(3)
C(73) .4880(4) .4282(9) .7438(8) .074(4)
C(74) .4685(4) .3511(11) .8163(8) .089(4)
C(75) .4161(5) .2983(11) .7811(10) .109(5)
C(76) .3890(4) .3110(9) .6726(9) .086(4)
C(77) .5005(5) .3292(14) .9349(9) .136(6)
C(81) .008(3) .393(7) .516(10) .26(3)
C(82) .0 .5000 .5000 .21(3)
C(83) .017(4) .504(11) .374(8) .26(4)
C(84) .016(3) .515(6) .249(6) .18(2)
C(85) .005(4) .417(11) .604(13) .26(4)
C(86) .057(4) .481(7) .448(8) .24(3)
C(87) .014(5) .381(11) .440(12) .24(6)
H(1) .185(4) -.085(8) .039(7) .10(3)
H(4) .410(3) 1.273(6) .252(6) .06(2)
H(2)a .1880 .4785 .1903 .073
H(2)b .1958 .6155 .2342 .073
H(3)a .2588 .5387 .1087 .049
H(3)b .2919 .4747 .2199 .049
H(5)a .3739 .5708 .2505 .071
H(5)b .3792 .7152 .2619 .071
H(6)a .3475 .7024 .4354 .058
H(6)b .4057 .6323 .4371 .058
H(8)a .2898 .4549 .5452 .088
H(8)b .3079 .5930 .5716 .088
H(9)a .2466 .6548 .4134 .043
H(9)b .2136 .5809 .4957 .043
H(12) .1024 .2848 .2988 .071
H(13) .0781 .1292 .1637 .062
H(15) .2413 .1175 .1169 .056
H(16) .2636 .2684 .2535 .037
H(42) .3140 .9079 .3326 .090
H(43) .3591 1.0998 .3321 .092
H(45) .3693 1.0497 .0007 .121
H(46) .3214 .8616 .0035 .084
H(72) .4764 .5004 .5864 .076
H(73) .5230 .4728 .7698 .062
H(75) .3983 .2520 .8346 .082
H(76) .3539 .2663 .6471 .087
H(77)a .5405(11) .346(14) .935(4) .30(6)
H(77)b .495(5) .245(4) .955(5) .30(6)
H(77)c .486(5) .385(10) .986(3) .30(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) N(1) C(9) 119.1(6)
C(2) N(1) C(1) 121.9(6)
C(9) N(1) C(1) 118.6(6)
N(1) C(2) C(3) 114.9(6)
C(2) C(3) N(4) 115.0(6)
C(3) N(4) C(5) 117.3(6)
C(3) N(4) C(4) 113.4(7)
C(5) N(4) C(4) 125.8(6)
N(4) C(5) C(6) 115.8(6)
C(5) C(6) N(7) 113.4(6)
C(6) N(7) C(8) 118.3(6)
C(6) N(7) S(7) 118.7(5)
C(8) N(7) S(7) 117.6(5)
N(7) C(8) C(9) 113.0(6)
N(1) C(9) C(8) 112.7(6)
N(1) C(1) O(1) 120.7(7)
N(1) C(1) C(11) 119.0(7)
O(1) C(1) C(11) 120.2(7)
C(1) C(11) C(12) 120.9(7)
C(1) C(11) C(16) 121.5(7)
C(12) C(11) C(16) 117.5(7)
C(11) C(12) C(13) 121.8(8)
C(12) C(13) C(14) 119.4(8)
C(13) C(14) C(15) 119.5(7)
C(13) C(14) S(1) 118.7(6)
C(15) C(14) S(1) 121.8(6)
C(14) C(15) C(16) 119.3(7)
C(11) C(16) C(15) 122.6(7)
N(4) C(4) O(4) 122.3(8)
C(14) S(1) H(1) 104.(4)
N(4) C(4) C(41) 118.6(8)
O(4) C(4) C(41) 119.0(8)
C(4) C(41) C(42) 123.4(7)
C(4) C(41) C(46) 116.8(8)
C(42) C(41) C(46) 119.5(7)
C(41) C(42) C(43) 121.2(7)
C(42) C(43) C(44) 118.0(8)
C(43) C(44) C(45) 121.5(8)
C(43) C(44) S(4) 120.9(7)
C(45) C(44) S(4) 117.6(7)
C(44) C(45) C(46) 118.8(9)
C(41) C(46) C(45) 121.0(8)
N(7) S(7) O(71) 107.3(3)
N(7) S(7) O(72) 106.3(3)
O(71) S(7) O(72) 120.1(3)
N(7) S(7) C(71) 108.8(3)
O(71) S(7) C(71) 106.4(3)
O(72) S(7) C(71) 107.6(4)
S(7) C(71) C(72) 121.2(6)
S(7) C(71) C(76) 121.5(7)
C(72) C(71) C(76) 117.3(8)
C(71) C(72) C(73) 120.6(8)
C(72) C(73) C(74) 122.2(9)
C(73) C(74) C(75) 117.6(9)
C(73) C(74) C(77) 121.9(10)
C(75) C(74) C(77) 120.4(10)
C(74) C(75) C(76) 120.6(10)
C(71) C(76) C(75) 121.2(9)
C(44) S(4) H(4) 107.(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.457(9)
N(1) C(9) 1.458(9)
N(1) C(1) 1.337(9)
C(2) C(3) 1.534(11)
C(3) N(4) 1.489(9)
N(4) C(5) 1.439(9)
N(4) C(4) 1.358(10)
C(5) C(6) 1.516(11)
C(6) N(7) 1.471(8)
N(7) C(8) 1.471(9)
N(7) S(7) 1.622(6)
C(8) C(9) 1.482(10)
C(1) O(1) 1.242(9)
C(1) C(11) 1.496(10)
C(11) C(12) 1.343(10)
C(11) C(16) 1.375(10)
C(12) C(13) 1.394(11)
C(13) C(14) 1.378(11)
C(14) C(15) 1.363(11)
C(14) S(1) 1.779(8)
S(1) H(1) 1.41(9)
C(15) C(16) 1.371(10)
C(4) O(4) 1.211(10)
C(4) C(41) 1.507(11)
C(41) C(42) 1.359(11)
C(41) C(46) 1.355(11)
C(42) C(43) 1.394(11)
C(43) C(44) 1.380(11)
C(44) C(45) 1.355(12)
C(44) S(4) 1.781(8)
C(45) C(46) 1.396(12)
S(7) O(71) 1.430(5)
S(7) O(72) 1.446(5)
S(7) C(71) 1.732(9)
C(71) C(72) 1.389(11)
C(71) C(76) 1.388(11)
C(72) C(73) 1.360(11)
C(73) C(74) 1.360(13)
C(74) C(75) 1.388(14)
C(74) C(77) 1.522(13)
C(75) C(76) 1.364(13)
S(4) H(4) 1.21(7)
