data_2012175
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1016
_journal_page_last  1019
_publ_section_title
;
On the short carbonyl bond in bis[\m-1,2-benzisothiazol-3(2H)-one
1,1-dioxido-\kN:\kO]bis{[1,2-benzisothiazol-3(2H)-one
1,1-dioxido-\kN]bis(imidazole)copper(II)}
;
loop_
_publ_author_name
  'Naumov, Pan\<ce'
  'Jovanovski, Gligor'
  'Hu, Sheng-Zhi'
  'Suh, Il-Hwan'
  'Razak, Ibrahim Abdul'
  'Chantrapromma, Suchada'
  'Fun, Hoong-Kun'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C40 H32 Cu2 N12 O12 S4'
_chemical_formula_sum  'C40 H32 Cu2 N12 O12 S4'
_chemical_formula_iupac  '[Cu2 (C7 H4 N O3 S)4 (C3 H4 N2)4]'
_chemical_formula_weight  1128.10
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.11760(10)
_cell_length_b  11.51120(10)
_cell_length_c  17.12030(10)
_cell_angle_alpha  90
_cell_angle_beta  95.3460(10)
_cell_angle_gamma  90
_cell_volume  2181.47(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.717
_diffrn_ambient_temperature  298(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1  .14122(3)  .15548(3)  .04009(2)  .02250(10)
  Uani d . 1 . . Cu
  S1  .32211(8)  .34788(7)  .12327(5)  .0285(3) Uani d PD  .870(3) A 1 S
  S1'  .3897(5)  .2427(4)  -.0156(3)  .0342(9) Uani d PD  .130(3) A 2 S
  S2  .02090(7)  -.23445(7)  -.17712(5)  .0327(2) Uani d . 1 . . S
  O1  .3807(3)  .1990(3)  -.0588(2)  .0469(8) Uani d PD  .870(3) A 1 O
  O1'  .2590(10)
  .388(2)  .1430(10)
  .0469(8) Uani d PD  .13 A 2 O
  O2  .2457(2)  .4488(3)  .1221(2)  .0492(8) Uani d PD  .870(3) A 1 O
  O2'  .362(2)  .280(2)  -.0950(5)  .0492(8) Uani d PD  .13 A 2 O
  O3  .3268(3)  .2815(3)  .1942(2)  .0465(8) Uani d PD  .870(3) A 1 O
  O3'  .444(2)  .1295(9)  -.0080(10)
  .0465(8) Uani d PD  .13 A 2 O
  O4  .1159(2)  .0132(2)  -.05220(10)
  .0321(5) Uani d . 1 . . O
  O5  .0174(3)  -.3510(2)  -.1472(2)  .0590(8) Uani d . 1 . . O
  O6  -.0632(2)  -.2112(3)  -.2444(2)  .0516(7) Uani d . 1 . . O
  N2  .0061(2)  -.1388(2)  -.10870(10)
  .0248(5) Uani d . 1 . . N
  N3  .0449(2)  .2563(2)  -.03450(10)
  .0250(5) Uani d . 1 . . N
  N4  -.0295(3)  .4081(2)  -.0967(2)  .0362(6) Uani d . 1 . . N
  N5  .2372(2)  .0395(2)  .10230(10)
  .0260(5) Uani d . 1 . . N
  N6  .3116(3)  -.0751(3)  .1953(2)  .0398(7) Uani d . 1 . . N
  N1  .2894(2)  .2643(2)  .04660(10)
  .0251(5) Uani d D 1 . . N
  C1  .6039(4)  .3383(3)  .0067(3)  .0520(10)
  Uani d . 1 . . C
  C2  .6902(4)  .4036(4)  .0483(3)  .0590(10)
  Uani d . 1 . . C
  C3  .6646(4)  .4632(4)  .1129(3)  .0580(10)
  Uani d . 1 . . C
  C4  .5505(4)  .4558(4)  .1424(2)  .0520(10)
  Uani d . 1 A . C
  C5  .4650(2)  .3813(2)  .1013(2)  .0315(7) Uani d D 1 . . C
  C6  .4940(2)  .3289(2)  .0341(2)  .0289(6) Uani d D 1 A . C
  C7  .3865(4)  .2570(3)  .0018(3)  .0342(9) Uani d PD  .870(3) A 1 C
  C7'  .3352(7)  .3379(5)  .1072(5)  .0285(3) Uani d PD  .13 A 2 C
  C8  .3163(3)  -.0542(3)  -.1529(2)  .0333(7) Uani d . 1 . . C
  C9  .3908(3)  -.1053(4)  -.2046(2)  .0446(9) Uani d . 1 . . C
  C10  .3546(3)  -.1978(3)  -.2504(2)  .0446(9) Uani d . 1 . . C
  C11  .2395(3)  -.2446(3)  -.2490(2)  .0401(8) Uani d . 1 . . C
  C12  .1674(3)  -.1960(3)  -.1969(2)  .0285(6) Uani d . 1 . . C
  C13  .2029(2)  -.1026(2)  -.1496(2)  .0233(6) Uani d . 1 . . C
  C14  .1059(2)  -.0675(2)  -.0987(2)  .0222(6) Uani d . 1 . . C
  C15  .0601(3)  .3673(3)  -.0477(2)  .0322(7) Uani d . 1 . . C
  C16  -.1069(3)  .3189(3)  -.1166(2)  .0386(8) Uani d . 1 . . C
  C17  -.0601(3)  .2259(3)  -.0782(2)  .0362(8) Uani d . 1 . . C
  C18  .2286(3)  .0059(3)  .1748(2)  .0321(7) Uani d . 1 . . C
  C19  .3775(3)  -.0939(3)  .1342(2)  .0380(8) Uani d . 1 . . C
  C20  .3314(3)  -.0218(3)  .0766(2)  .0348(7) Uani d . 1 . . C
  H4N  -.0374  .4786  -.1131  .043 Uiso calc R 1 . . H
  H6N  .3214  -.1096  .2400  .048 Uiso calc R 1 . . H
  H1  .6203  .3012  -.0394  .062 Uiso calc R 1 . . H
  H2  .7676  .4073  .0320  .071 Uiso calc R 1 . . H
  H3  .7238  .5102  .1385  .070 Uiso calc R 1 . . H
  H4  .5325  .4974  .1864  .062 Uiso calc R 1 . . H
  H8  .3417  .0093  -.1221  .040 Uiso calc R 1 . . H
  H9  .4678  -.0751  -.2078  .053 Uiso calc R 1 . . H
  H10  .4077  -.2301  -.2833  .053 Uiso calc R 1 . . H
  H11  .2128  -.3058  -.2817  .048 Uiso calc R 1 . . H
  H15  .1247  .4114  -.0257  .039 Uiso calc R 1 . . H
  H16  -.1777  .3221  -.1501  .046 Uiso calc R 1 . . H
  H17  -.0935  .1518  -.0808  .043 Uiso calc R 1 . . H
  H18  .1728  .0344  .2072  .039 Uiso calc R 1 . . H
  H19  .4414  -.1457  .1321  .046 Uiso calc R 1 . . H
  H20  .3594  -.0150  .0273  .042 Uiso calc R 1 . . H
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
  Cu1  .0186(2)  .0212(2)  .0267(2)  -.00120(10)
  -.00300(10)
  .00450(10)
  S1  .0192(4)  .0337(5)  .0330(5)  -.0023(3)  .0040(3)  -.0081(3)
  S1'  .0370(10)
  .04(3)  .028(2)  -.0180(10)
  -.0060(10)
  .000(2)
  S2  .0263(4)  .0283(4)  .0447(5)  -.0099(3)  .0094(3)  -.0138(3)
  O1  .042(2)  .056(2)  .044(2)  -.021(2)  .0140(10)
  -.026(2)
  O1'  .042(2)  .056(2)  .044(2)  -.021(2)  .0140(10)
  -.026(2)
  O2  .0290(10)
  .041(2)  .077(2)  .0110(10)
  .0030(10)
  -.018(2)
  O2'  .0290(10)
  .041(2)  .077(2)  .0110(10)
  .0030(10)
  -.018(2)
  O3  .049(2)  .063(2)  .028(2)  -.014(2)  .0080(10)
  -.0010(10)
  O3'  .049(2)  .063(2)  .028(2)  -.014(2)  .0080(10)
  -.0010(10)
  O4  .0330(10)
  .0320(10)
  .0310(10)
  -.0050(10)
  .0000(10)
  -.0130(10)
  O5  .064(2)  .0260(10)
  .092(2)  -.0200(10)
  .035(2)  -.0130(10)
  O6  .034(2)  .069(2)  .050(2)  -.0080(10)
  -.0060(10)
  -.0320(10)
  N2  .0220(10)
  .0270(10)
  .0260(10)
  -.0020(10)
  .0040(10)
  -.0040(10)
  N3  .0210(10)
  .0230(10)
  .0290(10)
  -.0010(10)
  -.0040(10)
  .0040(10)
  N4  .045(2)  .0240(10)
  .039(2)  .0070(10)
  -.0060(10)
  .0080(10)
  N5  .0230(10)
  .0240(10)
  .0300(10)
  .0000(10)
  -.0040(10)
  .0010(10)
  N6  .040(2)  .042(2)  .036(2)  .0100(10)
  -.0030(10)
  .0160(10)
  N1  .0190(10)
  .0280(10)
  .0270(10)
  -.0050(10)
  -.0020(10)
  -.0030(10)
  C1  .040(2)  .053(2)  .067(3)  -.010(2)  .025(2)  -.007(2)
  C2  .032(2)  .060(3)  .087(3)  -.018(2)  .009(2)  .000(2)
  C3  .038(2)  .059(3)  .075(3)  -.022(2)  -.015(2)  .005(2)
  C4  .061(2)  .053(2)  .039(2)  -.018(2)  -.006(2)  -.013(2)
  C5  .027(2)  .034(2)  .034(2)  -.0040(10)
  .0020(10)
  -.0010(10)
  C6  .0230(10)
  .031(2)  .033(2)  -.0070(10)
  .0010(10)
  .0000(10)
  C7  .0370(10)
  .036(2)  .028(2)  -.0180(10)
  -.0060(10)
  .000(2)
  C7'  .0192(4)  .0337(5)  .0330(5)  -.0023(3)  .0040(3)  -.0081(3)
  C8  .026(2)  .038(2)  .036(2)  -.0100(10)
  .0030(10)
  -.0010(10)
  C9  .025(2)  .058(2)  .053(2)  -.009(2)  .012(2)  .000(2)
  C10  .032(2)  .053(2)  .052(2)  .001(2)  .022(2)  -.005(2)
  C11  .038(2)  .038(2)  .046(2)  -.001(2)  .013(2)  -.013(2)
  C12  .0250(10)
  .0260(10)
  .035(2)  -.0020(10)
  .0060(10)
  -.0050(10)
  C13  .0210(10)
  .0240(10)
  .0250(10)
  -.0030(10)
  .0000(10)
  .0000(10)
  C14  .0190(10)
  .0240(10)
  .0230(10)
  -.0020(10)
  .0000(10)
  -.0020(10)
  C15  .034(2)  .022(2)  .039(2)  -.0040(10)
  -.0080(10)
  .0010(10)
  C16  .030(2)  .040(2)  .043(2)  .0010(10)
  -.0120(10)
  .0060(10)
  C17  .027(2)  .031(2)  .048(2)  -.0090(10)
  -.0120(10)
  .0040(10)
  C18  .031(2)  .038(2)  .028(2)  .0080(10)
  .0060(10)
  .0050(10)
  C19  .035(2)  .037(2)  .040(2)  .0100(10)
  -.006(2)  .004910
  C20  .033(2)  .042(2)  .029(2)  .0110(10)
  .0000(10)
  .0020(10)
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
  Cu1 N1 . 2.065(2) yes
  Cu1 N2 3 2.111(2) yes
  Cu1 N3 . 1.967(2) yes
  Cu1 N5 . 1.960(2) yes
  Cu1 O4 . 2.275(2) yes
  S1 O2 . 1.438(3) no
  S1 O3 . 1.432(3) no
  S1 N1 . 1.640(2) no
  S1 C5 . 1.711(3) no
  S1' O2' . 1.433(6) no
  S1' O3' . 1.436(6) no
  S1' N1 . 1.631(5) no
  S1' C6 . 1.693(5) no
  S2 O5 . 1.438(3) no
  S2 O6 . 1.440(3) no
  S2 N2 . 1.627(2) no
  S2 C12 . 1.751(3) no
  O1 C7 . 1.230(6) no
  O1' C7' . 1.237(7) no
  O4 C14 . 1.223(3) no
  N2 C14 . 1.378(3) no
  N3 C15 . 1.312(4) no
  N3 C17 . 1.372(4) no
  N4 C15 . 1.327(4) no
  N4 C16 . 1.362(4) no
  N5 C18 . 1.312(4) no
  N5 C20 . 1.370(4) no
  N6 C18 . 1.336(4) no
  N6 C19 . 1.349(4) no
  N1 C7 . 1.383(6) no
  N1 C7' . 1.398(8) no
  C1 C6 . 1.354(5) no
  C1 C2 . 1.365(6) no
  C2 C3 . 1.355(6) no
  C3 C4 . 1.410(6) no
  C4 C5 . 1.418(4) no
  C5 C6 . 1.363(4) no
  C5 C7' . 1.540(7) no
  C6 C7 . 1.515(6) no
  C8 C13 . 1.384(4) no
  C8 C9 . 1.397(5) no
  C9 C10 . 1.361(5) no
  C10 C11 . 1.391(5) no
  C11 C12 . 1.374(4) no
  C12 C13 . 1.381(4) no
  C13 C14 . 1.503(4) no
  C16 C17 . 1.336(4) no
  C19 C20 . 1.352(4) no
  N4 H4N .  .8600 no
  N6 H6N .  .8600 no
  C1 H1 .  .9300 no
  C2 H2 .  .9300 no
  C3 H3 .  .9300 no
  C4 H4 .  .9300 no
  C8 H8 .  .9300 no
  C9 H9 .  .9300 no
  C10 H10 .  .9300 no
  C11 H11 .  .9300 no
  C15 H15 .  .9300 no
  C16 H16 .  .9300 no
  C17 H17 .  .9300 no
  C18 H18 .  .9300 no
  C19 H19 .  .9300 no
  C20 H20 .  .9300 no