#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011609.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_2011609
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1429
_journal_page_last  1430
_publ_section_title
;
Diaqua-1\kO,2\kO-[\m-{11,23-dimethyl-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]
hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-1\k^4^N^3^,
N^7^,O^25^,O^26^:2\k^4^N^15^,N^19^,O^25^,O^26^}]dizinc(II) diperchlorate
bis(8-methylquinoline) ethanol disolvate
;
loop_
_publ_author_name
  'Fang, Jiang-Lin'
  'Huang, Wei'
  'Chantrapromma, Suchada'
  'Shanmuga Sundara Raj, S.'
  'Razak, Ibrahim Abdul'
  'Fun, Hoong-Kun'
  'Gou, Shao-Hua'
  'Wang, Hong-Sen'
_chemical_formula_moiety
  'C24 H30 N4 O4 Zn2 2+ , 2Cl O4 - , 2C10 H9 O , 2C2 H6 O'
_chemical_formula_sum  'C48 H60 Cl2 N6 O14 Zn2'
_chemical_formula_iupac
  '[Zn(C24 H26 N4 O2 )(OH2 )2 ](ClO4 )2 , 2C10 H9 N , 2C2 H6 O'
_chemical_formula_weight  1146.70
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,1/2+y,1/2-z
  -x,-y,-z
  x,1/2-y,1/2+z
_cell_length_a  12.8258(2)
_cell_length_b  15.10390(10)
_cell_length_c  14.7734(2)
_cell_angle_alpha  90
_cell_angle_beta  114.2280(10)
_cell_angle_gamma  90
_cell_volume  2609.82(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.459
_diffrn_ambient_temperature  293(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
  Zn1  .63271(2)  -.028475(17)  .54039(2)  .03520(11) Uani d . 1 . . Zn
  O1  .52767(14)  .08100(9)  .49760(12)  .0380(4) Uani d . 1 . . O
  N1  .75237(18)  .04122(14)  .50914(17)  .0431(5) Uani d . 1 . . N
  N2  .69007(19)  -.15173(14)  .52408(17)  .0459(5) Uani d . 1 . . N
  C1  .8041(3)  -.1624(2)  .5229(3)  .0752(11) Uani d . 1 . . C
  H1A  .8400  -.2146  .5614  .090 Uiso calc R 1 . . H
  H1B  .7937  -.1734  .4550  .090 Uiso calc R 1 . . H
  C2  .8828(3)  -.0870(2)  .5616(3)  .0771(11) Uani d . 1 . . C
  H2A  .8908  -.0753  .6287  .092 Uiso calc R 1 . . H
  H2B  .9573  -.1053  .5661  .092 Uiso calc R 1 . . H
  C3  .8532(3)  -.0036(2)  .5065(3)  .0653(9) Uani d . 1 . . C
  H3A  .8390  -.0153  .4378  .078 Uiso calc R 1 . . H
  H3B  .9183  .0361  .5335  .078 Uiso calc R 1 . . H
  C4  .7534(2)  .12564(18)  .5041(2)  .0449(6) Uani d . 1 . . C
  H4  .8186  .1502  .5015  .054 Uiso calc R 1 . . H
  C5  .6670(2)  .18809(16)  .50175(18)  .0388(6) Uani d . 1 . . C
  C6  .6962(2)  .27766(17)  .5021(2)  .0486(7) Uani d . 1 . . C
  H6  .7685  .2914  .5057  .058 Uiso calc R 1 . . H
  C7  .6232(3)  .34623(17)  .4973(2)  .0511(7) Uani d . 1 . . C
  C8  .5158(3)  .32255(16)  .4897(2)  .0492(7) Uani d . 1 . . C
  H8  .4645  .3675  .4857  .059 Uiso calc R 1 . . H
  C9  .4799(2)  .23465(14)  .48766(17)  .0383(6) Uani d . 1 . . C
  C10  .5570(2)  .16484(14)  .49549(16)  .0340(5) Uani d . 1 . . C
  C11  .6604(3)  .44221(19)  .5025(3)  .0799(11) Uani d . 1 . . C
  H11A  .5943  .4792  .4717  .120 Uiso calc R 1 . . H
  H11B  .7096  .4488  .4684  .120 Uiso calc R 1 . . H
  H11C  .7009  .4593  .5707  .120 Uiso calc R 1 . . H
  C12  .3655(2)  .22325(16)  .4818(2)  .0453(7) Uani d . 1 . . C
  H12  .3269  .2752  .4824  .054 Uiso calc R 1 . . H
  N3  .7210(2)  .34528(14)  .25316(16)  .0472(6) Uani d . 1 . . N
  C13  .8267(3)  .3269(2)  .2648(2)  .0586(8) Uani d . 1 . . C
  H13  .8750  .3739  .2681  .070 Uiso calc R 1 . . H
  C14  .8702(3)  .2410(2)  .2723(3)  .0673(9) Uani d . 1 . . C
  H14  .9456  .2318  .2817  .081 Uiso calc R 1 . . H
  C15  .8007(3)  .1712(2)  .2657(2)  .0601(8) Uani d . 1 . . C
  H15  .8276  .1136  .2690  .072 Uiso calc R 1 . . H
  C16  .6877(3)  .18699(17)  .2539(2)  .0484(7) Uani d . 1 . . C
  C17  .6112(3)  .11731(19)  .2470(2)  .0596(8) Uani d . 1 . . C
  H17  .6347  .0588  .2492  .072 Uiso calc R 1 . . H
  C18  .5031(3)  .1358(2)  .2369(3)  .0648(9) Uani d . 1 . . C
  H18  .4531  .0897  .2323  .078 Uiso calc R 1 . . H
  C19  .4661(3)  .22402(19)  .2334(2)  .0564(8) Uani d . 1 . . C
  H19  .3923  .2351  .2277  .068 Uiso calc R 1 . . H
  C20  .5366(3)  .29416(17)  .23822(19)  .0461(6) Uani d . 1 . . C
  C21  .6505(2)  .27590(16)  .24855(18)  .0400(6) Uani d . 1 . . C
  C22  .4940(3)  .38725(18)  .2328(2)  .0569(8) Uani d . 1 . . C
  H22A  .4191  .3866  .2328  .085 Uiso calc R 1 . . H
  H22B  .4903  .4147  .1729  .085 Uiso calc R 1 . . H
  H22C  .5452  .4201  .2891  .085 Uiso calc R 1 . . H
  O7A  .1841(12)  .1379(12)  .1848(12)  .109(5) Uani d PDU  .520(15) A -1 O
  H7A  .1690  .1880  .1969  .163 Uiso calc PR  .520(15) A -1 H
  C23A  .1121(12)  .1156(8)  .0865(10)  .130(5) Uani d PDU  .520(15) A -1 C
  H23A  .1374  .0606  .0681  .156 Uiso calc PR  .520(15) A -1 H
  H23B  .1147  .1617  .0417  .156 Uiso calc PR  .520(15) A -1 H
  C24A  -.0064(17)  .106(2)  .078(2)  .267(15) Uani d PDU  .520(15) A -1 C
  H24A  -.0061  .0723  .1339  .400 Uiso d PR  .520(15) A -1 H
  H24B  -.0509  .0748  .0180  .400 Uiso d PR  .520(15) A -1 H
  H24C  -.0391  .1629  .0775  .400 Uiso d PR  .520(15) A -1 H
  O7B  .1421(15)  .1294(13)  .2055(10)  .110(5) Uani d PDU  .480(15) A -2 O
  H7B  .1591  .1805  .1983  .164 Uiso calc PR  .480(15) A -2 H
  C23B  .0458(15)  .1073(11)  .1297(9)  .116(6) Uani d PDU  .480(15) A -2 C
  H23C  -.0164  .1235  .1477  .139 Uiso calc PR  .480(15) A -2 H
  H23D  .0450  .0432  .1248  .139 Uiso calc PR  .480(15) A -2 H
  C24B  .0173(12)  .1421(10)  .0299(8)  .113(5) Uani d PDU  .480(15) A -2 C
  H24D  .0201  .2056  .0322  .170 Uiso calc PR  .480(15) A -2 H
  H24E  -.0583  .1233  -.0136  .170 Uiso calc PR  .480(15) A -2 H
  H24F  .0713  .1203  .0056  .170 Uiso calc PR  .480(15) A -2 H
  Cl1A  .1389(5)  .3783(4)  .2583(5)  .085(2) Uani d PDU  .541(10) B -1 Cl
  O1A  .0392(8)  .3641(8)  .1694(7)  .157(5) Uani d PDU  .541(10) B -1 O
  O2A  .1170(11)  .3899(7)  .3388(8)  .142(5) Uani d PDU  .541(10) B -1 O
  O3A  .1932(13)  .4478(6)  .2393(8)  .158(6) Uani d PDU  .541(10) B -1 O
  O4A  .2097(8)  .3030(5)  .2650(7)  .163(5) Uani d PDU  .541(10) B -1 O
  Cl1B  .1383(5)  .3785(3)  .2555(4)  .0503(17) Uani d PDU  .459(10) B -2 Cl
  O1B  .0842(13)  .3207(9)  .1836(13)  .203(8) Uani d PDU  .459(10) B -2 O
  O2B  .2486(7)  .4008(9)  .2769(11)  .158(6) Uani d PDU  .459(10) B -2 O
  O3B  .0739(10)  .4548(6)  .2335(11)  .186(7) Uani d PDU  .459(10) B -2 O
  O4B  .1323(13)  .3418(13)  .3369(11)  .241(11) Uani d PDU  .459(10) B -2 O
  O1W  .68803(18)  -.01673(13)  .68876(15)  .0493(5) Uani d D 1 . . O
  H1W  .699(3)  .034(2)  .714(3)  .094(14) Uiso d D 1 . . H
  H2W  .736(3)  -.056(2)  .728(3)  .090(13) Uiso d D 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
  Zn1  .02962(17)  .03155(15)  .04366(17)  .00338(11)  .01426(12)  .00015(12)
  O1  .0340(9)  .0271(7)  .0516(10)  .0014(7)  .0164(8)  .0019(7)
  N1  .0372(12)  .0428(12)  .0536(13)  .0031(9)  .0231(10)  .0038(10)
  N2  .0370(13)  .0395(12)  .0624(15)  .0070(9)  .0217(11)  -.0011(10)
  C1  .055(2)  .0552(19)  .126(3)  .0112(15)  .048(2)  -.009(2)
  C2  .0426(18)  .083(2)  .111(3)  .0205(17)  .0372(19)  .022(2)
  C3  .052(2)  .0611(18)  .099(3)  .0083(14)  .0473(19)  .0099(18)
  C4  .0362(15)  .0510(15)  .0503(16)  -.0066(11)  .0205(12)  .0043(12)
  C5  .0397(14)  .0367(12)  .0377(13)  -.0030(10)  .0136(11)  .0031(10)
  C6  .0479(17)  .0456(15)  .0484(15)  -.0114(12)  .0159(13)  .0038(12)
  C7  .062(2)  .0340(13)  .0513(16)  -.0085(12)  .0171(14)  -.0006(12)
  C8  .0622(19)  .0293(11)  .0511(16)  .0064(12)  .0182(14)  .0010(11)
  C9  .0453(15)  .0316(11)  .0363(13)  .0038(10)  .0150(11)  .0007(10)
  C10  .0382(14)  .0301(11)  .0295(11)  -.0001(9)  .0096(10)  .0007(9)
  C11  .097(3)  .0360(15)  .102(3)  -.0155(16)  .036(2)  -.0012(17)
  C12  .0505(17)  .0325(13)  .0537(16)  .0119(11)  .0223(13)  .0004(11)
  N3  .0480(15)  .0436(12)  .0443(12)  -.0030(10)  .0132(11)  .0045(10)
  C13  .0436(18)  .0592(18)  .0624(19)  -.0044(14)  .0110(14)  .0060(15)
  C14  .0446(18)  .076(2)  .076(2)  .0107(16)  .0191(16)  .0120(18)
  C15  .059(2)  .0530(17)  .065(2)  .0173(15)  .0223(16)  .0091(15)
  C16  .0610(19)  .0422(14)  .0402(14)  .0020(13)  .0190(13)  .0055(11)
  C17  .080(2)  .0378(15)  .064(2)  -.0005(14)  .0327(17)  .0034(13)
  C18  .081(3)  .0478(17)  .078(2)  -.0162(16)  .0450(19)  -.0010(16)
  C19  .0590(19)  .0590(18)  .0612(19)  -.0089(14)  .0347(15)  .0019(15)
  C20  .0544(18)  .0446(14)  .0423(14)  -.0009(12)  .0230(13)  .0019(11)
  C21  .0468(16)  .0397(13)  .0323(12)  -.0022(11)  .0151(11)  .0034(10)
  C22  .059(2)  .0501(16)  .067(2)  .0053(13)  .0317(16)  .0056(14)
  O7A  .093(8)  .072(5)  .112(8)  .016(5)  -.009(6)  .009(5)
  C23A  .123(11)  .138(9)  .102(9)  .003(7)  .017(8)  .042(7)
  C24A  .24(2)  .28(3)  .27(3)  .060(19)  .087(19)  -.04(2)
  O7B  .110(10)  .089(8)  .083(6)  .033(7)  -.008(6)  .005(5)
  C23B  .117(11)  .125(9)  .077(7)  .011(8)  .012(8)  .023(7)
  C24B  .095(9)  .152(10)  .078(7)  -.012(7)  .019(6)  .025(7)
  Cl1A  .063(4)  .076(4)  .098(4)  .001(3)  .013(3)  .010(3)
  O1A  .094(6)  .210(14)  .115(6)  .029(7)  -.011(5)  .005(7)
  O2A  .207(11)  .145(8)  .143(9)  -.036(7)  .141(9)  -.048(7)
  O3A  .251(16)  .091(6)  .173(9)  -.088(8)  .130(11)  -.010(5)
  O4A  .151(8)  .092(5)  .197(9)  .050(5)  .022(7)  -.010(5)
  Cl1B  .059(4)  .041(3)  .070(3)  -.003(2)  .046(3)  .012(2)
  O1B  .181(16)  .145(10)  .284(19)  -.045(9)  .096(14)  -.141(12)
  O2B  .049(5)  .208(15)  .226(13)  -.025(6)  .067(6)  -.016(10)
  O3B  .141(9)  .094(7)  .267(15)  .053(6)  .027(9)  .019(8)
  O4B  .138(9)  .34(2)  .208(14)  -.019(12)  .037(9)  .226(15)
  O1W  .0585(13)  .0403(11)  .0440(11)  .0070(9)  .0157(9)  -.0002(9)
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
  Zn1 O1 . 2.0615(15) yes
  Zn1 O1 3_656 2.0562(16) yes
  Zn1 O1W . 2.016(2) yes
  Zn1 N1 . 2.064(2) yes
  Zn1 N2 . 2.052(2) yes
  O1 C10 . 1.325(3) yes
  N1 C3 . 1.475(4) yes
  N1 C4 . 1.278(3) yes
  N2 C1 . 1.479(4) yes
  N2 C12 3_656 1.277(3) yes
  C12 N2 3_656 1.277(3) yes
  N3 C13 . 1.325(4) yes
  N3 C21 . 1.367(3) yes
  O1 Zn1 3_656 2.0562(16) ?
  C1 C2 . 1.473(5) ?
  C2 C3 . 1.463(4) ?
  C4 C5 . 1.445(4) ?
  C5 C6 . 1.403(3) ?
  C5 C10 . 1.419(3) ?
  C6 C7 . 1.378(4) ?
  C7 C8 . 1.382(4) ?
  C7 C11 . 1.518(4) ?
  C8 C9 . 1.402(3) ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.417(3) ?
  C9 C12 . 1.445(4) ?
  C13 C14 . 1.398(4) ?
  C14 C15 . 1.357(5) ?
  C15 C16 . 1.407(4) ?
  C16 C17 . 1.414(4) ?
  C16 C21 . 1.417(4) ?
  C17 C18 . 1.362(4) ?
  C18 C19 . 1.408(4) ?
  C19 C20 . 1.376(4) ?
  C20 C21 . 1.432(4) ?
  C20 C22 . 1.499(4) ?
  O7A C23A . 1.405(16) ?
  C23A C24A . 1.48(2) ?
  O7B C23B . 1.325(17) ?
  C23B C24B . 1.464(16) ?
  Cl1A O2A . 1.340(8) ?
  Cl1A O3A . 1.351(8) ?
  Cl1A O1A . 1.424(10) ?
  Cl1A O4A . 1.434(9) ?
  Cl1B O1B . 1.329(12) ?
  Cl1B O4B . 1.355(11) ?
  Cl1B O2B . 1.360(9) ?
  Cl1B O3B . 1.377(9) ?
  O1W H1W .  .84(3) ?
  O1W H2W .  .88(3) ?