data_2011629
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e549
_journal_page_last  e549
_publ_section_title
;
Bis(di-\m-acetato-aqua{1-methyl-2-[N-ethyl-N-(2-hydroxy-4-methylbenzyl)-
aminomethyl]benzimidazole}nickel)nickel(II) tetrahydrate
;
loop_
_publ_author_name
  'Martin, Cassandra J.'
  'Hockless, David C. R.'
  'Taylor, Max R.'
  'Martin, Lisandra L.'
_chemical_formula_moiety  'C46 H60 N6 Ni3 O12, 4H2 O'
_chemical_formula_sum  'C46 H68 N6 Ni3 O16'
_chemical_formula_iupac  '[Ni3 (C18 H22 N3 O)2 (C2 H3 O2)4 (H2 O)2], 4H2 O1'
_chemical_formula_weight  1137.15
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,-y,-z
_cell_length_a  11.130(2)
_cell_length_b  11.732(2)
_cell_length_c  12.258(2)
_cell_angle_alpha  99.66(2)
_cell_angle_beta  110.340(10)
_cell_angle_gamma  110.230(10)
_cell_volume  1330.6(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.419
_diffrn_ambient_temperature  193(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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Ni1 .50000 .50000 .50000 .0280(5) Uani ? ? 1.00000 ? ?
  Ni2 .22639(9) .43520(8) .27164(8) .0255(4) Uani ? ? 1.00000 ? ?
  O1 .2877(3) .4391(3) .4497(3) .0255(14) Uani ? ? 1.00000 ? ?
  O2 .4235(3) .4344(3) .3044(3) .0268(14) Uani ? ? 1.00000 ? ?
  O3 .4009(4) .3737(4) .1152(4) .054(2) Uani ? ? 1.00000 ? ?
  O4 .3253(4) .6325(3) .3253(3) .0318(14) Uani ? ? 1.00000 ? ?
  O5 .5077(4) .6745(3) .5028(3) .0317(14) Uani ? ? 1.00000 ? ?
  O6 .1834(4) .4333(3) .0903(3) .0351(15) Uani ? ? 1.00000 ? ?
  O7 .6989(5) .3011(4) .8865(4) .060(2) Uani ? ? 1.00000 ? ?
  O8 .4650(6) .3269(5) .9188(5) .094(3) Uani ? ? 1.00000 ? ?
  N1 .0252(4) .4320(4) .2479(4) .0277(17) Uani ? ? 1.00000 ? ?
  N2 .1040(4) .2378(4) .2049(4) .0271(17) Uani ? ? 1.00000 ? ?
  N3 -.1131(4) .0769(4) .1210(4) .0331(17) Uani ? ? 1.00000 ? ?
  C1 .0239(6) .4472(5) .3700(5) .031(2) Uani ? ? 1.00000 ? ?
  C2 .0534(5) .3531(5) .4308(5) .026(2) Uani ? ? 1.00000 ? ?
  C3 -.0503(6) .2653(5) .4522(5) .034(2) Uani ? ? 1.00000 ? ?
  C4 -.0245(6) .1869(5) .5193(6) .038(2) Uani ? ? 1.00000 ? ?
  C5 .1137(7) .1984(5) .5673(6) .041(3) Uani ? ? 1.00000 ? ?
  C6 .2193(6) .2813(5) .5465(5) .036(2) Uani ? ? 1.00000 ? ?
  C7 .1909(5) .3581(4) .4766(5) .027(2) Uani ? ? 1.00000 ? ?
  C8 -.1390(7) .0966(6) .5421(6) .058(3) Uani ? ? 1.00000 ? ?
  C9 .0038(6) .5371(5) .2030(5) .035(2) Uani ? ? 1.00000 ? ?
  C10 -.1321(6) .5488(5) .1896(5) .038(2) Uani ? ? 1.00000 ? ?
  C11 -.0900(6) .3038(5) .1578(5) .034(2) Uani ? ? 1.00000 ? ?
  C12 -.0324(6) .2073(5) .1631(5) .029(2) Uani ? ? 1.00000 ? ?
  C13 .1175(6) .1244(5) .1937(5) .028(2) Uani ? ? 1.00000 ? ?
  C14 .2345(6) .0986(5) .2246(5) .034(2) Uani ? ? 1.00000 ? ?
  C15 .2117(6) -.0292(5) .1950(5) .041(3) Uani ? ? 1.00000 ? ?
  C16 .0735(7) -.1296(5) .1362(5) .040(2) Uani ? ? 1.00000 ? ?
  C17 -.0452(6) -.1069(5) .1078(5) .041(2) Uani ? ? 1.00000 ? ?
  C18 -.0215(6) .0210(5) .1383(5) .032(2) Uani ? ? 1.00000 ? ?
  C19 -.2693(6) .0097(6) .0699(7) .058(3) Uani ? ? 1.00000 ? ?
  C20 .4626(6) .3920(5) .2281(5) .032(2) Uani ? ? 1.00000 ? ?
  C21 .5876(6) .3604(5) .2738(5) .040(2) Uani ? ? 1.00000 ? ?
  C22 .4327(6) .7073(5) .4248(6) .033(2) Uani ? ? 1.00000 ? ?
  C23 .4759(7) .8493(5) .4513(7) .060(3) Uani ? ? 1.00000 ? ?
  H1a -.06681 .43970 .36020 .03700 Uiso ? ? 1.00000 ? ?
  H1b .09490 .53120 .42350 .03700 Uiso ? ? 1.00000 ? ?
  H3 -.14409 .26000 .41800 .04100 Uiso ? ? 1.00000 ? ?
  H5 .13620 .14750 .61600 .05000 Uiso ? ? 1.00000 ? ?
  H6 .31250 .28630 .57981 .04300 Uiso ? ? 1.00000 ? ?
  H06a .26790 .42250 .10041 .05400 Uiso ? ? 1.00000 ? ?
  H06b .19770 .51930 .08110 .05400 Uiso ? ? 1.00000 ? ?
  H8b -.10330 .04850 .58800 .07000 Uiso ? ? 1.00000 ? ?
  H8c -.21779 .03950 .46580 .07000 Uiso ? ? 1.00000 ? ?
  H8a -.17050 .14440 .58741 .07000 Uiso ? ? 1.00000 ? ?
  H9a .00509 .52391 .12471 .04200 Uiso ? ? 1.00000 ? ?
  H9b .08261 .61610 .25940 .04200 Uiso ? ? 1.00000 ? ?
  H10b -.21209 .46881 .13810 .04600 Uiso ? ? 1.00000 ? ?
  H10c -.13060 .57210 .26780 .04600 Uiso ? ? 1.00000 ? ?
  H10a -.13880 .61310 .15250 .04600 Uiso ? ? 1.00000 ? ?
  H11a -.12069 .30931 .07701 .04100 Uiso ? ? 1.00000 ? ?
  H11b -.16751 .27900 .17830 .04100 Uiso ? ? 1.00000 ? ?
  H14 .32801 .16610 .26470 .04000 Uiso ? ? 1.00000 ? ?
  H15 .29090 -.04889 .21511 .04800 Uiso ? ? 1.00000 ? ?
  H16 .06221 -.21560 .11590 .04700 Uiso ? ? 1.00000 ? ?
  H17 -.13810 -.17500 .06890 .04900 Uiso ? ? 1.00000 ? ?
  H19b -.30200 -.07760 .02391 .06900 Uiso ? ? 1.00000 ? ?
  H19c -.29709 .01261 .13520 .06900 Uiso ? ? 1.00000 ? ?
  H19a -.31130 .05030 .01741 .06900 Uiso ? ? 1.00000 ? ?
  H21b .58490 .32460 .33741 .04900 Uiso ? ? 1.00000 ? ?
  H21c .67321 .43560 .30381 .04900 Uiso ? ? 1.00000 ? ?
  H21a .58110 .29870 .20761 .04900 Uiso ? ? 1.00000 ? ?
  H23b .46200 .86860 .37661 .07300 Uiso ? ? 1.00000 ? ?
  H23c .57319 .89540 .50820 .07300 Uiso ? ? 1.00000 ? ?
  H23a .41900 .87250 .48430 .07300 Uiso ? ? 1.00000 ? ?
  H7a .66025 .29930 .80648 .08600 Uiso ? ? 1.00000 ? ?
  H7b .61827 .27783 .89958 .08600 Uiso ? ? 1.00000 ? ?
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
  Ni1 .0249(7) .0222(7) .0267(8) .0057(6) .0077(6) .0022(6)
  Ni2 .0250(5) .0181(5) .0248(5) .0036(4) .0103(4) .0012(4)
  O1 .025(2) .022(2) .028(2) .0075(16) .0141(18) .0057(17)
  O2 .021(2) .026(2) .024(2) .0041(16) .0102(18) -.0001(17)
  O3 .056(3) .085(3) .028(3) .042(3) .018(2) .006(2)
  O4 .029(2) .021(2) .030(2) .0042(17) .007(2) .0008(17)
  O5 .028(2) .0202(19) .034(2) .0076(17) .0049(19) .0044(17)
  O6 .036(2) .031(2) .032(2) .0102(18) .014(2) .0076(18)
  O7 .072(3) .053(3) .050(3) .024(3) .025(3) .017(2)
  O8 .112(5) .124(5) .078(4) .067(4) .061(4) .029(4)
  N1 .031(3) .022(2) .029(3) .010(2) .013(2) .007(2)
  N2 .027(3) .019(2) .024(3) .003(2) .009(2) .002(2)
  N3 .026(2) .022(2) .031(3) -.002(2) .009(2) -.002(2)
  C1 .030(3) .030(3) .029(3) .011(3) .012(3) .002(3)
  C2 .027(3) .021(3) .024(3) .005(2) .014(3) -.001(2)
  C3 .032(3) .032(3) .029(3) .010(3) .016(3) -.002(3)
  C4 .050(4) .026(3) .041(4) .010(3) .030(3) .008(3)
  C5 .055(4) .031(3) .046(4) .022(3) .029(3) .014(3)
  C6 .043(4) .036(3) .038(4) .020(3) .026(3) .015(3)
  C7 .031(3) .018(3) .026(3) .008(2) .014(3) -.004(2)
  C8 .072(5) .044(4) .070(5) .017(4) .051(4) .019(4)
  C9 .034(3) .031(3) .037(4) .014(3) .014(3) .007(3)
  C10 .041(3) .037(3) .041(4) .021(3) .020(3) .013(3)
  C11 .030(3) .033(3) .028(3) .006(3) .012(3) .002(3)
  C12 .032(3) .021(3) .024(3) .004(3) .012(3) -.001(2)
  C13 .035(3) .016(3) .021(3) .001(2) .012(3)  .000(2)
  C14 .035(3) .023(3) .037(4) .008(3) .015(3) .006(3)
  C15 .054(4) .036(3) .037(4) .025(3) .018(3) .015(3)
  C16 .052(4) .016(3) .033(4) .005(3) .012(3) .001(3)
  C17 .046(4) .022(3) .031(4) -.002(3) .011(3)  .000(3)
  C18 .034(3) .025(3) .026(3) .006(3) .009(3) .003(3)
  C19 .034(4) .042(4) .068(5) -.003(3) .016(4) .003(4)
  C20 .029(3) .029(3) .032(4) .004(3) .015(3) .006(3)
  C21 .035(3) .045(4) .040(4) .015(3) .022(3) .006(3)
  C22 .031(3) .025(3) .041(4) .010(3) .019(3) .009(3)
  C23 .048(4) .019(3) .074(5) .010(3) -.003(4) .002(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni1 O5 . . 2.014(4) ?
  Ni1 O5 . 2_666 2.014(4) ?
  Ni1 O1 . 2_666 2.036(4) ?
  Ni1 O1 . . 2.036(4) ?
  Ni1 O2 . 2_666 2.138(4) ?
  Ni1 O2 . . 2.138(4) ?
  Ni2 O1 . . 2.035(4) ?
  Ni2 O4 . . 2.056(3) ?
  Ni2 N2 . . 2.073(4) ?
  Ni2 O2 . . 2.092(4) ?
  Ni2 O6 . . 2.099(4) ?
  Ni2 N1 . . 2.142(5) ?
  O1 C7 . . 1.348(7) ?
  O2 C20 . . 1.260(9) ?
  O3 C20 . . 1.254(7) ?
  O4 C22 . . 1.260(5) ?
  O5 C22 . . 1.245(8) ?
  O6 H06a . . .961(5) ?
  O6 H06b . . .998(4) ?
  O7 H7a . . .917(5) ?
  O7 H7b . . .922(6) ?
  N1 C1 . . 1.483(8) ?
  N1 C9 . . 1.490(8) ?
  N1 C11 . . 1.500(5) ?
  N2 C12 . . 1.310(7) ?
  N2 C13 . . 1.380(8) ?
  N3 C18 . . 1.368(9) ?
  N3 C12 . . 1.370(6) ?
  N3 C19 . . 1.472(7) ?
  C1 H1a . . .945(7) ?
  C1 H1b . . .954(4) ?
  C1 C2 . . 1.496(9) ?
  C2 C3 . . 1.393(8) ?
  C2 C7 . . 1.412(8) ?
  C3 H3 . . .955(6) ?
  C3 C4 . . 1.371(9) ?
  C4 C5 . . 1.389(10) ?
  C4 C8 . . 1.496(10) ?
  C5 H5 . . .946(7) ?
  C5 C6 . . 1.376(10) ?
  C6 H6 . . .950(7) ?
  C6 C7 . . 1.383(9) ?
  C8 H8b . . .948(8) ?
  C8 H8c . . .952(5) ?
  C8 H8a . . .955(9) ?
  C9 H9a . . .951(7) ?
  C9 H9b . . .952(4) ?
  C9 C10 . . 1.521(10) ?
  C10 H10c . . .944(7) ?
  C10 H10b . . .951(4) ?
  C10 H10a . . .955(7) ?
  C11 H11b . . .945(7) ?
  C11 H11a . . .950(6) ?
  C11 C12 . . 1.482(9) ?
  C13 C14 . . 1.378(9) ?
  C13 C18 . . 1.421(6) ?
  C14 H14 . . .947(5) ?
  C14 C15 . . 1.391(9) ?
  C15 H15 . . .949(8) ?
  C15 C16 . . 1.402(7) ?
  C16 H16 . . .949(6) ?
  C16 C17 . . 1.375(11) ?
  C17 H17 . . .945(5) ?
  C17 C18 . . 1.390(8) ?
  C19 H19b . . .951(6) ?
  C19 H19c . . .953(9) ?
  C19 H19a . . .953(8) ?
  C20 C21 . . 1.507(10) ?
  C21 H21c . . .942(5) ?
  C21 H21b . . .950(7) ?
  C21 H21a . . .955(7) ?
  C22 C23 . . 1.506(8) ?
  C23 H23c . . .946(5) ?
  C23 H23a . . .949(9) ?
  C23 H23b . . .953(8) ?