#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000759.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_2000759
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1254
_journal_page_last  1257
loop_
_publ_author_name
 'Kanters, J.A.'
 'Schouten, A.'
 'Kroon, J.'
 'Grech, E.'
_chemical_formula_moiety  '2(C14 H19 N2),C4 O4,4(H2 O1)'
_chemical_formula_sum  'C32 H46 N4 O8'
_chemical_formula_weight  614.74
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_cell_length_a  11.2191(4)
_cell_length_b  15.9824(5)
_cell_length_c  17.7311(7)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  3179.3(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.284
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1320
_exptl_absorpt_coefficient_mu  0.10
_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) .11471(17) .06046(11) .36930(16) .0147(5)
 C(1) .11360(19) -.02812(13) .39077 .0132(5)
 C(2) .2177(2) -.07026(13) .40298(16) .0151(6)
 C(3) .2157(2) -.15528(13) .42460(16) .0164(6)
 C(4) .11016(19) -.19614(12) .43329(16) .0155(6)
 C(5) .0 -.15431(18) .4221(2) .0133(8)
 C(6) .0 -.06761(17) .39986(19) .0124(8)
 C(7) .1760(3) .11311(15) .4261(2) .0309(8)
 C(8) .1639(2) .07360(17) .2926(2) .0274(8)
 N(2) .11557(17) .79974(11) .16677(16) .0139(5)
 C(9) .11332(18) .88612(12) .13946(14) .0127(5)
 C(10) .2176(2) .92811(13) .12547(17) .0163(6)
 C(11) .2158(2) 1.01226(13) .10107(17) .0178(6)
 C(12) .1098(2) 1.05291(14) .09219(17) .0157(6)
 C(13) .0 1.01073(18) .10430(19) .0141(8)
 C(14) .0 .92527(19) .1284(2) .0129(8)
 C(15) .1686(2) .74034(15) .11183(19) .0243(7)
 C(16) .1749(2) .79435(14) .2416(2) .0228(6)
 O(1) .0 .35879(14) .2319(2) .0310(7)
 O(2) .0 .49815(14) .36611(18) .0189(6)
 O(3) .0 .64491(15) .2407(2) .0329(8)
 O(4) .0 .50808(14) .10722(18) .0179(6)
 C(17) .0 .43794(17) .2349(2)) .0170(8)
 C(18) .0 .5002(2) .2951(2) .0147(8)
 C(19) .0 .56801(18) .2383(2) .0172(8)
 C(20) .0 .50488(19) .1780(2) .0137(8)
 O(5) .0 .26075(18) .1034(2) .0372(9)
 O(6) .0 .25402(16) .3548(2) .0271(8)
 O(7) .0 .37746(14) .4801(2) .0210(7)
 O(8) .0 .60898(16) .4904(2) .0390(9)
 H(1) .034(5) .076(3) .366(3) ?
 H(21) .291(3) -.0450(18) .3995(17) ?
 H(31) .287(3) -.1839(19) .4319(18) ?
 H(41) .106(3) -.256(2) .4479(18) ?
 H(71) .265(3) .0977(18) .4300(18) ?
 H(72) .135(3) .1061(19) .476(2) ?
 H(73) .173(3) .1721(19) .4106(18) ?
 H(81) .254(3) .0647(19) .2922(17) ?
 H(82) .150(3) .129(2) .2833(18) ?
 H(83) .121(3) .0324(18) .2570(18) ?
 H(2) .031(5) .789(3) .172(3) ?
 H(101) .294(3) .9008(18) .1335(17) ?
 H(111) .290(3) 1.0397(18) .0924(18) ?
 H(121) .108(3) 1.1096(19) .0734(18) ?
 H(151) .256(3) .7537(18) .1028(18) ?
 H(152) .161(3) .686(2) .1327(18) ?
 H(153) .125(3) .7440(19) .0646(19) ?
 H(161) .262(3) .8073(17) .2375(19) ?
 H(162) .136(3) .8331(19) .2794(18) ?
 H(163) .165(3) .7336(18) .2622(17) ?
 H(511) .0 .301(3) .063(3) ?
 H(512) .0 .288(3) .138(3) ?
 H(611) .0 .289(3) .313(3) ?
 H(612) .0 .288(3) .391(3) ?
 H(711) .0 .414(3) .444(3) ?
 H(712) .0 .401(3) .527(3) ?
 H(811) .0 .572(3) .526(3) ?
 H(812) .0 .582(3) .446(3) ?