#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000796.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_2000796
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1345
_journal_page_last  1347
loop_
_publ_author_name
 'Kanters, J.A.'
 'Horst, E.H. ter'
 'Grech, E.'
_chemical_formula_moiety  '2(C5 H14 N3),2(C6 Cl5 O1),2(C6 H1 Cl5 O1)'
_chemical_formula_sum  'C34 H30 Cl20 N6 O4'
_chemical_formula_weight  1295.71
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_cell_length_a  15.603(3)
_cell_length_b  13.7397(6)
_cell_length_c  23.717(5)
_cell_angle_alpha  90.
_cell_angle_beta  90.280(15)
_cell_angle_gamma  90.
_cell_volume  5084.4(15)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.693
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  2592
_exptl_absorpt_coefficient_mu  1.112
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 N(1) .2373(2) .2499(3) .12880(10)
         .0470(10)
 N(2) .3144(2) .1053(2) .12200(10)
         .0430(10)
 N(3) .3688(2) .2344(2) .17270(10)
         .0440(10)
 C(25) .3072(3) .1964(3) .1412(2) .0380(10)
 C(26) .2136(3) .3329(3) .1631(2) .061(2)
 C(27) .1964(3) .2470(4) .0734(2) .077(2)
 C(28) .2405(3) .0422(3) .1121(2) .071(2)
 C(29) .3970(3) .0548(3) .1225(2) .053(2)
 N(4) .6782(2) .3381(3) .13440(10)
         .0460(10)
 N(5) .8229(2) .3168(3) .11400(10)
         .0520(10)
 N(6) .7326(3) .1850(3) .1203(2) .073(2)
 C(30) .7436(3) .2809(3) .1232(2) .045(2)
 C(31) .8981(3) .2537(4) .1183(2) .083(2)
 C(32) .8354(4) .4074(4) .0839(2) .088(3)
 C(33) .6870(3) .4312(3) .1629(2) .077(2)
 C(34) .5895(3) .3000(4) .1315(2) .069(2)
 O(1) .5188(2) .4175(2) .26080(10)
         .0530(10)
 C(1) .5152(3) .4103(3) .3169(2) .0390(10)
 C(2) .4464(2) .3725(3) .3467(2) .0370(10)
 C(3) .4488(3) .3644(3) .4050(2) .0380(10)
 C(4) .5207(3) .3925(3) .4353(2) .03400(10)
 C(5) .5905(3) .4301(3) .4063(2) .0410(10)
 C(6) .5884(3) .4394(3) .3479(2) .0410(10)
 Cl(1) .35842(7) .33266(8) .30946(5) .0517(4)
 Cl(2) .36128(7) .31884(9) .44035(5) .0573(4)
 Cl(3) .52496(8) .38071(9) .50754(4) .0569(4)
 Cl(4) .68074(7) .46641(9) .44287(5) .0615(5)
 Cl(5) .67415(8) .48650(10)
        .31215(5) .0653(5)
 O(2) .8950(2) .5545(2) .33570(10)
         .0490(10)
 C(7) .8998(2) .4621(3) .3522(2) .041(2)
 C(8) .9017(3) .3845(3) .3139(2) .0430(10)
 C(9) .9036(2) .2883(3) .3322(2) .043(2)
 C(10) .9043(2) .2674(3) .3893(2) .043(2)
 C(11) .9024(3) .3432(3) .4280(2) .0430(10)
 C(12) .9000(2) .4390(3) .4097(2) .0410(10)
 Cl(6) .90113(9) .41076(9) .24311(5) .0686(5)
 Cl(7) .90374(8) .19437(9) .28420(5) .0630(4)
 Cl(8) .90831(8) .14868(8) .41326(5) .0624(5)
 Cl(9) .90298(9) .31820(10) .49897(5) .0720(5)
 Cl(10) .89713(8) .53313(8) .45738(5) .0566(4)
 O(3) .5047(2) .1276(2) .23040(10)
         .0470(10)
 C(13) .5117(3) .1274(3) .2858(2) .0400(10)
 C(14) .4432(3) .0967(3) .3195(2) .0400(10)
 C(15) .4486(3) .0950(3) .3777(2) .0420(10)
 C(16) .5230(3) .1254(3) .4047(2) .0440(10)
 C(17) .5914(3) .1567(3) .3725(2) .043(2)
 C(18) .5863(3) .1578(3) .3142(2) .0420(10)
 Cl(11) .35047(7) .06022(9) .28557(5) .0604(4)
 Cl(12) .36279(9) .05520(10)
         .41719(5) .0694(5)
 Cl(13) .53202(9) .12079(9) .47699(5) .0681(5)
 Cl(14) .68512(8) .19360(10)
         .40538(5) .0692(5)
 Cl(15) .67128(8) .19720(10)
         .27440(5) .0717(5)
 O(4) .0981(2) -.0645(2) .30980(10)
          .0460(10)
 C(19) .1092(2) .0161(3) .3377(2) .0350(10)
 C(20) .1166(3) .1069(3) .3109(2) .0390(10)
 C(21) .1252(3) .1933(3) .3409(2) .0420(10)
 C(22) .1293(3) .1926(3) .3990(2) .044(2)
 C(23) .1256(3) .1037(3) .4267(2) .046(2)
 C(24) .1153(3) .0179(3) .3967(2) .0390(10)
 Cl(16) .11676(9) .10898(8) .23817(5) .0609(4)
 Cl(17) .12842(8) .30347(8) .30550(6) .0647(4)
 Cl(18) .13633(9) .29959(9) .43688(6) .0731(5)
 Cl(19) .13110(10)
     .10080(10)
        .49934(5) .0800(6)
 Cl(20) .10927(8) -.09147(8) .43240(5) .0596(4)
 H(1) .46648(17) .4354(2) .24455(11) ?
 H(3) .55285(17) .0857(2) .20423(11) ?
 H(31) .3781(2) .2980(2) .17272(13) ?
 H(32) .4042(2) .1978(2) .19162(13) ?
 H(61) .6979(3) .1467(3) .13651(17) ?
 H(62) .7705(3) .1588(3) .13321(17) ?
 H(261) .1499(3) .3396(3) .16458(19) ?
 H(262) .2389(3) .3928(3) .14602(19) ?
 H(263) .2368(3) .3239(3) .20209(19) ?
 H(271) .1355(3) .2691(4) .0763(2) ?
 H(272) .1980(3) .1789(4) .0586(2) ?
 H(273) .2282(3) .2910(4) .0472(2) ?
 H(281) .2613(3) -.0233(3) .0999(2) ?
 H(282) .2028(3) .0704(3) .0821(2) ?
 H(283) .2073(3) .0355(3) .1478(2) ?
 H(291) .4438(3) .1041(3) .11906(18) ?
 H(292) .4000(3) .0082(3) .09021(18) ?
 H(293) .4040(3) .0184(3) .15877(18) ?
 H(311) .9495(3) .2946(4) .1269(2) ?
 H(312) .8899(3) .2049(4) .1491(2) ?
 H(313) .9068(3) .2191(4) .0817(2) ?
 H(321) .8972(4) .4145(4) .0735(2) ?
 H(322) .7995(4) .4079(4) .0489(2) ?
 H(323) .8182(4) .4627(4) .1088(2) ?
 H(331) .6292(3) .4560(3) .1739(2) ?
 H(332) .7232(3) .4228(3) .1975(2) ?
 H(333) .7150(3) .4789(3) .1370(2) ?
 H(341) .5488(3) .3557(4) .1273(2) ?
 H(342) .5833(3) .2554(4) .0984(2) ?
 H(343) .5762(3) .2636(4) .1669(2) ?