#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006412.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_2006412
loop_
_publ_author_name
'Van Meervelt, Luc'
'Kong Thoo Lin, Paul'
_publ_section_title
;
5,8-Bis(4-methoxy-2,3,6-trimethylbenzenesulphonyl)-1,4-dioxa-5,8-diazocane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1131
_journal_page_last               1133
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C24 H34 N2 O8 S2'
_chemical_formula_weight         542.65
_chemical_melting_point          .481E-305
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.490(10)
_cell_angle_beta                 80.000(10)
_cell_angle_gamma                83.130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0790(10)
_cell_length_b                   10.188(2)
_cell_length_c                   14.920(2)
_cell_measurement_temperature    289(2)
_cell_volume                     1305.7(3)
_diffrn_ambient_temperature      289(2)
_exptl_crystal_density_diffrn    1.380
_refine_ls_R_factor_obs          .0580
_refine_ls_wR_factor_obs         .1628
_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               2006412
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
N1 .044(2) .034(2) .051(2) .0098(16) -.0181(17) -.0126(17)
O2 .0445(19) .0436(17) .0483(17) .0136(14) -.0156(14) -.0099(14)
C3 .043(3) .048(3) .057(3) .014(2) -.015(2) -.022(2)
C4 .047(3) .050(3) .056(3) .018(2) -.019(2) -.019(2)
O5 .0546(19) .054(2) .0500(18) .0055(15) -.0124(15) -.0151(15)
N6 .049(2) .042(2) .048(2) .0139(17) -.0197(18) -.0151(17)
C7 .062(3) .044(3) .061(3) .015(2) -.030(2) -.015(2)
C8 .046(3) .044(3) .067(3) .017(2) -.021(2) -.021(2)
S9 .0407(7) .0454(7) .0652(8) .0073(5) -.0189(6) -.0200(6)
O10 .064(2) .058(2) .085(2) .0191(17) -.0408(19) -.0195(18)
O11 .0432(18) .063(2) .087(2) -.0051(16) .0039(17) -.0262(18)
C12 .040(2) .044(3) .046(3) .001(2) -.019(2) -.012(2)
C13 .047(3) .042(3) .041(2) -.003(2) -.021(2) -.005(2)
C14 .037(2) .044(3) .040(2) .003(2) -.018(2) -.007(2)
C15 .037(2) .045(3) .046(3) .006(2) -.015(2) -.015(2)
C16 .047(3) .038(3) .050(3) .002(2) -.013(2) -.007(2)
C17 .042(3) .042(3) .045(2) .001(2) -.017(2) -.012(2)
C18 .076(4) .051(3) .062(3) -.002(3) -.018(3) -.004(2)
C19 .057(3) .067(3) .053(3) .000(2) -.008(2) -.007(2)
O20 .054(2) .051(2) .062(2) .0064(16) -.0065(16) -.0136(16)
C21 .060(3) .054(3) .072(3) .015(2) -.015(3) -.017(3)
C22 .065(3) .051(3) .057(3) -.002(2) -.003(2) -.011(2)
S23 .0656(9) .0403(7) .0556(8) .0109(6) -.0272(6) -.0151(6)
O24 .074(2) .076(2) .086(2) .0415(19) -.037(2) -.048(2)
O25 .105(3) .0413(19) .076(2) -.0076(19) -.046(2) .0042(18)
C26 .046(3) .038(2) .040(2) .007(2) -.012(2) -.011(2)
C27 .038(3) .050(3) .040(2) .006(2) -.009(2) -.014(2)
C28 .040(3) .053(3) .035(2) .000(2) -.0019(19) -.010(2)
C29 .046(3) .051(3) .037(2) .007(2) -.014(2) -.008(2)
C30 .037(3) .060(3) .053(3) .001(2) -.007(2) -.021(3)
C31 .044(3) .043(3) .042(2) .001(2) -.004(2) -.012(2)
C32 .042(3) .074(4) .067(3) .000(2) -.008(2) -.010(3)
C33 .056(3) .072(3) .056(3) .000(3) -.007(2) .002(3)
O34 .045(2) .070(2) .064(2) .0068(16) -.0198(16) -.0029(18)
C35 .054(4) .074(4) .092(4) .010(3) -.028(3) -.014(3)
C36 .062(3) .057(3) .076(4) -.005(3) -.006(3) -.002(3)
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
N1 .4214(4) 1.2252(3) .3267(2) .0425(9) Uani d . 1 . N
O2 .3553(3) 1.3342(3) .25808(19) .0462(8) Uani d . 1 . O
C3 .1972(5) 1.3520(4) .2862(3) .0480(11) Uani d . 1 . C
H3A .1647 1.4483 .2669 .058 Uiso calc R 1 . H
H3B .1753 1.3231 .3542 .058 Uiso calc R 1 . H
C4 .1100(5) 1.2727(4) .2447(3) .0501(12) Uani d . 1 . C
H4A .0037 1.2925 .2633 .060 Uiso calc R 1 . H
H4B .1311 1.3022 .1766 .060 Uiso calc R 1 . H
O5 .1461(3) 1.1276(3) .2742(2) .0529(8) Uani d . 1 . O
N6 .2764(4) 1.0868(3) .2147(2) .0457(9) Uani d . 1 . N
C7 .3948(5) 1.0225(4) .2732(3) .0546(13) Uani d . 1 . C
H7A .4530 .9518 .2468 .066 Uiso calc R 1 . H
H7B .3479 .9794 .3361 .066 Uiso calc R 1 . H
C8 .4977(5) 1.1231(4) .2790(3) .0510(12) Uani d . 1 . C
H8A .5786 1.0745 .3123 .061 Uiso calc R 1 . H
H8B .5415 1.1688 .2159 .061 Uiso calc R 1 . H
S9 .54209(12) 1.29984(11) .37046(8) .0488(4) Uani d . 1 . S
O10 .6003(4) 1.1887(3) .4409(2) .0672(10) Uani d . 1 . O
O11 .6479(3) 1.3708(3) .2972(2) .0646(9) Uani d . 1 . O
C12 .4146(5) 1.4144(4) .4208(3) .0421(11) Uani d . 1 . C
C13 .3183(5) 1.3626(4) .5075(3) .0426(11) Uani d . 1 . C
C14 .2145(4) 1.4523(4) .5452(3) .0403(11) Uani d . 1 . C
C15 .2020(5) 1.5892(4) .4958(3) .0417(11) Uani d . 1 . C
C16 .2926(5) 1.6375(4) .4125(3) .0456(11) Uani d . 1 . C
H16 .2822 1.7298 .3820 .055 Uiso calc R 1 . H
C17 .3995(5) 1.5523(4) .3725(3) .0421(11) Uani d . 1 . C
C18 .3248(6) 1.2131(5) .5585(4) .0642(14) Uani d . 1 . C
H18A .4011 1.1637 .5245 .077 Uiso calc R 1 . H
H18B .2295 1.1782 .5629 .077 Uiso calc R 1 . H
H18C .3481 1.2024 .6205 .077 Uiso calc R 1 . H
C19 .1134(5) 1.4101(5) .6375(3) .0608(13) Uani d . 1 . C
H19A .0514 1.4883 .6500 .073 Uiso calc R 1 . H
H19B .1732 1.3732 .6869 .073 Uiso calc R 1 . H
H19C .0512 1.3421 .6345 .073 Uiso calc R 1 . H
O20 .0928(3) 1.6692(3) .5355(2) .0569(9) Uani d . 1 . O
C21 .0768(6) 1.8118(5) .4918(4) .0627(14) Uani d . 1 . C
H21A -.0035 1.8546 .5277 .075 Uiso calc R 1 . H
H21B .0545 1.8250 .4292 .075 Uiso calc R 1 . H
H21C .1685 1.8519 .4889 .075 Uiso calc R 1 . H
C22 .4890(6) 1.6184(5) .2799(3) .0592(13) Uani d . 1 . C
H22A .4570 1.7138 .2621 .071 Uiso calc R 1 . H
H22B .4736 1.5756 .2326 .071 Uiso calc R 1 . H
H22C .5936 1.6079 .2860 .071 Uiso calc R 1 . H
S23 .21868(14) .98015(11) .16080(8) .0523(4) Uani d . 1 . S
O24 .3524(4) .9385(4) .1058(3) .0743(11) Uani d . 1 . O
O25 .1380(4) .8759(3) .2272(2) .0733(11) Uani d . 1 . O
C26 .0982(5) 1.0953(4) .0888(3) .0412(11) Uani d . 1 . C
C27 .1624(5) 1.2065(4) .0194(3) .0424(11) Uani d . 1 . C
C28 .0677(5) 1.3045(4) -.0329(3) .0435(11) Uani d . 1 . C
C29 -.0847(5) 1.2871(4) -.0164(3) .0448(11) Uani d . 1 . C
C30 -.1443(5) 1.1763(5) .0474(3) .0487(12) Uani d . 1 . C
H30 -.2463 1.1661 .0538 .058 Uiso calc R 1 . H
C31 -.0545(5) 1.0778(4) .1031(3) .0436(11) Uani d . 1 . C
C32 .3270(5) 1.2264(5) -.0008(4) .0629(14) Uani d . 1 . C
H32A .3793 1.1533 .0398 .076 Uiso calc R 1 . H
H32B .3432 1.3120 .0099 .076 Uiso calc R 1 . H
H32C .3638 1.2266 -.0652 .076 Uiso calc R 1 . H
C33 .1262(6) 1.4278(5) -.1046(3) .0654(14) Uani d . 1 . C
H33A .0447 1.4822 -.1333 .078 Uiso calc R 1 . H
H33B .1988 1.3992 -.1520 .078 Uiso calc R 1 . H
H33C .1725 1.4810 -.0746 .078 Uiso calc R 1 . H
O34 -.1705(3) 1.3903(3) -.0689(2) .0618(9) Uani d . 1 . O
C35 -.3294(6) 1.3829(6) -.0523(4) .0738(16) Uani d . 1 . C
H35A -.3752 1.4602 -.0934 .089 Uiso calc R 1 . H
H35B -.3668 1.3832 .0119 .089 Uiso calc R 1 . H
H35C -.3528 1.3003 -.0642 .089 Uiso calc R 1 . H
C36 -.1344(6) .9633(5) .1719(4) .0683(15) Uani d . 1 . C
H36A -.2393 .9761 .1665 .082 Uiso calc R 1 . H
H36B -.1215 .9624 .2346 .082 Uiso calc R 1 . H
H36C -.0935 .8780 .1586 .082 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
N1 O2 . 1.445(4) yes
N1 C8 . 1.456(5) yes
N1 S9 . 1.708(4) yes
O2 C3 . 1.428(5) yes
C3 C4 . 1.501(6) yes
C3 H3A . .9700 ?
C3 H3B . .9700 ?
C4 O5 . 1.439(5) yes
C4 H4A . .9700 ?
C4 H4B . .9700 ?
O5 N6 . 1.440(4) yes
N6 C7 . 1.482(6) yes
N6 S23 . 1.689(4) yes
C7 C8 . 1.495(6) yes
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 H8A . .9700 ?
C8 H8B . .9700 ?
S9 O11 . 1.421(3) yes
S9 O10 . 1.441(3) yes
S9 C12 . 1.763(4) yes
C12 C17 . 1.400(6) ?
C12 C13 . 1.438(6) ?
C13 C14 . 1.387(6) ?
C13 C18 . 1.508(6) ?
C14 C15 . 1.394(6) ?
C14 C19 . 1.504(6) ?
C15 O20 . 1.364(5) ?
C15 C16 . 1.370(6) ?
C16 C17 . 1.388(6) ?
C16 H16 . .9300 ?
C17 C22 . 1.505(6) ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
O20 C21 . 1.426(5) ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 H22A . .9600 ?
C22 H22B . .9600 ?
C22 H22C . .9600 ?
S23 O25 . 1.420(4) yes
S23 O24 . 1.430(4) yes
S23 C26 . 1.776(4) yes
C26 C31 . 1.391(6) ?
C26 C27 . 1.420(6) ?
C27 C28 . 1.398(6) ?
C27 C32 . 1.500(6) ?
C28 C29 . 1.387(6) ?
C28 C33 . 1.501(6) ?
C29 C30 . 1.366(6) ?
C29 O34 . 1.379(5) ?
C30 C31 . 1.399(6) ?
C30 H30 . .9300 ?
C31 C36 . 1.498(6) ?
C32 H32A . .9600 ?
C32 H32B . .9600 ?
C32 H32C . .9600 ?
C33 H33A . .9600 ?
C33 H33B . .9600 ?
C33 H33C . .9600 ?
O34 C35 . 1.428(6) ?
C35 H35A . .9600 ?
C35 H35B . .9600 ?
C35 H35C . .9600 ?
C36 H36A . .9600 ?
C36 H36B . .9600 ?
C36 H36C . .9600 ?