#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000604.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_2000604
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1645
_journal_page_last  1648
loop_
_publ_author_name
 'Bardi, R.'
 'Piazzesi, A.M.'
 'Crisma, M.'
 'Toniolo, C.'
 'Sukumar, M.'
 'Balaram, P.'
_chemical_formula_sum  'C20 H35 N3 O6'
_chemical_formula_weight  413.5
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  ?
_cell_length_a  18.055(3)
_cell_length_b  15.048(3)
_cell_length_c  17.173(3)
_cell_angle_alpha  90.
_cell_angle_beta  91.70(10)
_cell_angle_gamma  90.
_cell_volume  4663.8(9)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.178
_exptl_crystal_density_meas  1.16
_exptl_crystal_F_000  1792
_exptl_absorpt_coefficient_mu  0.053
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) .62580(10)
      .1372(2) .8821(2) .0640(10)
 O(2) .51080(10)
      .0760(2) .8813(2) .0600(10)
 O(3) .44250(10)
      -.1096(2) .7910(2) .0690(10)
 O(4) .25670(10)
      .0275(2) .7551(2) .0640(10)
 O(5) .17700(10)
      .1350(2) .8856(2) .0750(10)
 O(6) .25270(10)
      .2153(2) .8119(2) .0700(10)
 N(1) .60200(10)
      .0241(2) .8051(2) .0500(10)
 N(2) .45270(10)
      .0121(2) .7176(2) .0480(10)
 N(3) .35370(10)
      .0793(2) .8257(2) .0480(10)
 C(1) .5823(3) .1793(3) 1.0105(3) .081(2)
 C(2) .6816(3) .2580(4) .9430(3) .096(2)
 C(3) .5526(2) .2719(3) .8929(3) .074(2)
 C(4) .6082(2) .2123(3) .9329(2) .058(2)
 C(5) .5737(2) .0783(3) .8586(2) .0480(10)
 C(6) .5660(2) -.0591(2) .7818(2) .0510(10)
 C(7) .5799(3) -.1271(3) .8457(3) .096(2)
 C(8) .6014(2) -.0909(3) .7073(3) .076(2)
 C(9) .4821(2) -.0519(3) .7658(2) .0470(10)
 C(10) .3726(2) .0040(3) .7010(2) .0600(10)
 C(11) .3504(3) .0353(5) .6222(3) .121(3)
 C(12) .3794(4) .1120(5) .6018(4) .084(2)
 C(12') .4079(8) .0733(10) .5590(9) .047(4)
 C(13) .4701(3) .1053(4) .6030(3) .117(2)
 C(14) .4901(2) .0895(3) .6867(3) .068(2)
 C(15) .3236(2) .0383(3) .7634(2) .0460(10)
 C(16) .3087(2) .1059(3) .8917(2) .0500(10)
 C(17) .2901(3) .0260(3) .9413(3) .085(2)
 C(18) .3526(2) .1757(3) .9394(3) .067(2)
 C(19) .2373(2) .1506(3) .8625(3) .0520(10)
 C(20) .1889(3) .2657(4) .7842(3) .014(2)
 O(1)B 1.11590(10)
     .3796(2) .1204(2) .0580(10)
 O(2)B 1.00420(10)
     .4483(2) .1295(2) .0570(10)
 O(3)B .95060(10)
       .6241(2) .2314(2) .0650(10)
 O(4)B .75590(10)
       .4768(2) .2626(2) .0670(10)
 O(5)B .67150(10)
       .3751(2) .1216(2) .0720(10)
 O(6)B .75870(10)
       .2967(2) .1849(2) .0730(10)
 N(1)B 1.10200(10)
     .4809(2) .2104(2) .0490(10)
 N(2)B .95500(10)
       .4946(2) .2959(2) .0460(10)
 N(3)B .8482(2) .4444(2) .1830(2) .0550(10)
 C(1)B 1.0585(2) .3563(3) -.0098(2) .073(2)
 C(2)B 1.1624(3) .2647(3) .0478(3) .089(2)
 C(3)B 1.0361(2) .2517(3) .1006(3) .073(2)
 C(4)B 1.0906(2) .3127(3) .0632(2) .056(2)
 C(5)B 1.0689(2) .4378(3) .1505(2) .0460(10)
 C(6)B 1.0718(2) .5627(3) .2433(2) .0500(10)
 C(7)B 1.0899(2) .6401(3) .1898(3) .074(2)
 C(8)B 1.1096(2) .5779(3) .3237(3) .065(2)
 C(9)B .9876(2) .5603(3) .2543(2) .0460(10)
 C(10)B .8764(2) .5073(3) .3129(2) .0570(10)
 C(11)B .8583(3) .4741(5) .3926(3) .096(3)
 C(12)B .8870(3) .3836(4) .4104(3) .108(3)
 C(13)B .9699(3) .3811(4) .3984(3) .091(2)
 C(14)B .9880(2) .4090(3) .3171(3) .0380(10)
 C(15)B .8223(2) .4732(3) .2501(2) .0490(10)
 C(16)B .7974(2) .4242(3) .1166(2) .0610(10)
 C(17)B .7663(2) .5094(4) .0821(3) .090(2)
 C(18)B .8412(2) .3733(4) .0571(3) .090(2)
 C(19)B .7545(2) .3647(3) .1429(2) .0570(10)
 C(20)B .7023(3) .2356(3) .2093(3) .089(2)
 H(11) .575(2) .234(3) 1.040(2) ?
 H(12) .617(2) .145(2) 1.037(2) ?
 H(13) .535(2) .144(2) 1.003(2) ?
 H(21) .675(2) .309(2) .976(2) ?
 H(22) .700(2) .274(3) .891(2) ?
 H(23) .718(2) .217(3) .969(2) ?
 H(31) .545(2) .329(3) .927(2) ?
 H(32) .506(2) .235(3) .890(2) ?
 H(33) .567(2) .293(3) .845(2) ?
 H(N1) .649(2) .029(2) .789(2) ?
 H(71) .559(2) -.179(3) .833(2) ?
 H(72) .636(2) -.134(3) .856(2) ?
 H(73) .556(2) -.105(2) .892(2) ?
 H(81) .583(2) -.147(3) .690(2) ?
 H(82) .652(2) -.098(3) .717(2) ?
 H(83) .596(2) -.048(3) .664(2) ?
 H(101) .364(2) -.060(2) .703(2) ?
 H(111) .374(2) -.011(3) .578(2) ?
 H(112) .293(2) .296(2) .617(2) ?
 H(131) .488(2) .159(3) .589(2) ?
 H(132) .491(2) .053(2) .574(2) ?
 H(141) .468(2) .142(2) .718(2) ?
 H(142) .541(2) .085(3) .697(2) ?
 H(N3) .406(2) .085(2) .833(2) ?
 H(171) .259(2) .499(2) .981(2) ?
 H(172) .334(2) .006(2) .965(2) ?
 H(173) .263(2) -.022(2) .913(2) ?
 H(181) .323(2) .200(2) .985(2) ?
 H(182) .361(2) .230(2) .911(2) ?
 H(183) .398(2) .151(2) .961(2) ?
 H(201) .204(2) .313(3) .750(2) ?
 H(202) .164(2) .297(3) .828(2) ?
 H(203) .159(2) .226(3) .758(2) ?
 H(11)B 1.047(2) .309(3) -.050(2) ?
 H(12)B 1.094(2) .396(2) -.028(2) ?
 H(13)B 1.012(2) .391(2) .002(2) ?
 H(21)B 1.149(2) .216(3) .012(2) ?
 H(22)B 1.182(2) .238(3) .096(2) ?
 H(23)B 1.197(2) .309(3) .025(2) ?
 H(31)B 1.023(2) .204(3) .062(2) ?
 H(32)B .989(2) .279(3) .110(2) ?
 H(33)B 1.055(2) .228(3) .148(2) ?
 H(N1)B 1.145(2) .467(2) .228(2) ?
 H(71)B 1.075(2) .695(3) .208(2) ?
 H(72)B 1.069(2) .627(3) .138(2) ?
 H(73)B 1.145(2) .639(2) .187(2) ?
 H(81)B 1.093(2) .630(3) .346(2) ?
 H(82)B 1.162(2) .584(3) .316(2) ?
 H(83)B 1.097(2) .530(3) .363(2) ?
 H(101)B .867(2) .579(2) .314(2) ?
 H(111)B .801(2) .475(2) .401(2) ?
 H(112)B .883(2) .512(2) .432(2) ?
 H(121)B .874(2) .365(2) .469(2) ?
 H(122)B .857(2) .343(2) .371(2) ?
 H(131)B .988(2) .322(3) .405(2) ?
 H(132)B .996(2) .427(2) .436(2) ?
 H(141)B .965(2) .362(3) .281(2) ?
 H(142)B 1.040(2) .412(3) .310(2) ?
 H(N3)B .899(2) .442(3) .175(2) ?
 H(171)B .732(2) .495(2) .040(2) ?
 H(172)B .800(2) .548(2) .067(2) ?
 H(173)B .735(2) .539(2) .125(2) ?
 H(181)B .809(2) .358(2) .009(2) ?
 H(182)B .861(2) .319(3) .079(2) ?
 H(183)B .879(2) .407(3) .042(2) ?
 H(201)B .723(2) .188(3) .237(2) ?
 H(202)B .675(2) .214(3) .163(2) ?
 H(203)B .667(2) .265(3) .239(2) ?