#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010312.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_2010312
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  2089
_journal_page_last  2093
loop_
_publ_author_name
  'Sagar, M.B.'
  'Ravikumar, K.'
  'Rao, A.V.R.'
  'Reddy, M.M.'
  'Singh, A.K.'
_chemical_formula_moiety  'C31 H41 N1 O4'
_chemical_formula_sum  'C31 H41 N1 O4'
_chemical_formula_weight  491.7
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  9.997(2)
_cell_length_b  12.780(2)
_cell_length_c  21.163(4)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  2703.8(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.208
_refine_ls_R_factor_obs  0.048
_refine_ls_wR_factor_obs  0.051
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O(1) .2007(4) .3914(3) .6281(2) .0490(10)
  O(2) .1926(4) .3685(3) .5231(2) .0540(10)
  O(3) -.6977(4) .7660(3) .6919(2) .0580(10)
  O(4) .1156(4) .5813(3) .6769(2) .0450(10)
  N(1) -.4582(5) .4545(4) .3526(2) .058(2)
  C(1) -.0925(6) .4173(4) .6353(3) .046(2)
  C(2) -.0172(5) .3673(5) .5800(3) .047(2)
  C(3) .1213(5) .4134(4) .5737(2) .039(2)
  C(4) .1145(5) .5316(4) .5655(2) .040(2)
  C(5) .0353(5) .5883(4) .6193(2) .034(2)
  C(6) .0214(6) .7032(4) .6042(3) .043(2)
  C(7) -.0850(5) .7533(4) .6461(2) .041(2)
  C(8) -.2211(5) .7084(4) .6290(2) .036(2)
  C(9) -.2170(5) .5882(4) .6262(2) .030(2)
  C(10) -.1010(5) .5357(4) .6284(2) .031(2)
  C(11) -.3521(5) .5345(4) .6164(2) .032(2)
  C(12) -.4679(5) .5826(4) .6556(2) .036(2)
  C(13) -.4712(5) .7015(4) .6554(2) .037(2)
  C(14) -.3305(5) .7395(4) .6753(2) .039(2)
  C(15) -.3534(6) .8571(5) .6903(3) .057(2)
  C(16) -.4976(6) .8657(5) .7138(3) .056(2)
  C(17) -.5593(6) .7536(5) .7076(3) .044(2)
  C(18) -.5158(6) .7440(5) .5912(2) .045(2)
  C(19) -.5504(6) .6996(5) .7698(3) .047(2)
  C(20) -.5484(6) .6612(5) .8217(3) .055(2)
  C(21) -.5404(8) .6157(7) .8862(3) .084(3)
  C(22) -.3818(5) .5214(4) .5456(2) .035(2)
  C(23) -.4995(6) .4743(5) .5257(2) .043(2)
  C(24) -.5272(6) .4529(5) .4633(2) .048(2)
  C(25) -.4348(6) .4797(4) .4150(2) .041(2)
  C(26) -.3185(6) .5305(5) .4346(2) .043(2)
  C(27) -.2915(6) .5509(4) .4977(2) .039(2)
  C(28) -.5856(7) .4083(6) .3342(3) .064(3)
  C(29) -.3629(7) .4864(6) .3047(3) .068(3)
  C(30) .2541(7) .2740(5) .5471(3) .063(3)
  C(31) .2586(7) .2912(5) .6176(3) .072(3)
  H1A -.0452(6) .4004(4) .6734(3) ?
  H1B -.1810(6) .3886(4) .6384(3) ?
  H2A -.0672(5) .3805(5) .5421(3) ?
  H2B -.0107(5) .2930(5) .5856(3) ?
  H3A -.7342(4) .7060(3) .6901(2) ?
  H4A .1598(4) .5245(3) .6768(2) ?
  H4B .0735(5) .5483(4) .5257(2) ?
  H4C .2041(5) .5586(4) .5649(2) ?
  H6A -.0061(6) .7113(4) .5610(3) ?
  H6B .1058(6) .7379(4) .6096(3) ?
  H7A -.0845(5) .8281(4) .6421(2) ?
  H7B -.0655(5) .7356(4) .6892(2) ?
  H8A -.2450(5) .7347(4) .5881(2) ?
  H11A -.3411(5) .4645(4) .6319(2) ?
  H12A -.4609(5) .5585(4) .6985(2) ?
  H12B -.5512(5) .5574(4) .6390(2) ?
  H14A -.3092(5) .7063(4) .7147(2) ?
  H15A -.3415(6) .8973(5) .6524(3) ?
  H15B -.2917(6) .8817(5) .7218(3) ?
  H16A -.5477(6) .9145(5) .6887(3) ?
  H16B -.4995(6) .8884(5) .7570(3) ?
  H18A -.6037(6) .7181(5) .5819(2) ?
  H18B -.5171(6) .8191(5) .5915(2) ?
  H18C -.4543(6) .7201(5) .5594(2) ?
  H21A -.5387(8) .5813(7) .9328(3) ?
  H21B -.5189(8) .6918(7) .9059(3) ?
  H21C -.4479(8) .5768(7) .8734(3) ?
  H23C -.5641(6) .4556(5) .5573(2) ?
  H24A -.6096(6) .4192(5) .4519(2) ?
  H26A -.2555(6) .5525(5) .4030(2) ?
  H27A -.2094(6) .5849(4) .5093(2) ?
  H28A -.6373(7) .3912(6) .3709(3) ?
  H28B -.6341(7) .4573(6) .3086(3) ?
  H28C -.5687(7) .3459(6) .3102(3) ?
  H29A -.2854(7) .5150(6) .3252(3) ?
  H29B -.3371(7) .4271(6) .2797(3) ?
  H29C -.4025(7) .5386(6) .2780(3) ?
  H30A .3424(7) .2657(5) .5299(3) ?
  H30B .2012(7) .2139(5) .5364(3) ?
  H31A .2073(7) .2387(5) .6391(3) ?
  H31B .3491(7) .2889(5) .6327(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
  O(1) C(3) . . 1.427(6) yes
  O(2) C(3) . . 1.409(6) yes
  O(3) C(17) . . 1.432(7) yes
  N(1) C(25) . . 1.380(7) yes
  N(1) C(29) . . 1.449(8) yes
  C(1) C(10) . . 1.522(8) yes
  C(3) C(4) . . 1.522(8) yes
  C(5) C(6) . . 1.509(8) yes
  C(6) C(7) . . 1.526(8) yes
  C(8) C(9) . . 1.538(7) yes
  C(9) C(10) . . 1.341(7) yes
  C(11) C(12) . . 1.551(7) yes
  C(12) C(13) . . 1.519(8) yes
  C(13) C(17) . . 1.563(8) yes
  C(14) C(15) . . 1.554(8) yes
  C(16) C(17) . . 1.566(9) yes
  C(19) C(20) . . 1.203(9) yes
  C(22) C(23) . . 1.387(8) yes
  C(23) C(24) . . 1.378(7) yes
  C(25) C(26) . . 1.395(8) yes
  C(30) C(31) . . 1.509(9) yes
  O(1) C(31) . . 1.422(8) yes
  O(2) C(30) . . 1.447(8) yes
  O(4) C(5) . . 1.463(6) yes
  N(1) C(28) . . 1.457(8) yes
  C(1) C(2) . . 1.532(8) yes
  C(2) C(3) . . 1.510(8) yes
  C(4) C(5) . . 1.564(7) yes
  C(5) C(10) . . 1.531(7) yes
  C(7) C(8) . . 1.520(8) yes
  C(8) C(14) . . 1.521(7) yes
  C(9) C(11) . . 1.529(7) yes
  C(11) C(22) . . 1.536(7) yes
  C(13) C(14) . . 1.546(8) yes
  C(13) C(18) . . 1.530(7) yes
  C(15) C(16) . . 1.529(9) yes
  C(17) C(19) . . 1.489(8) yes
  C(20) C(21) . . 1.486(9) yes
  C(22) C(27) . . 1.409(7) yes
  C(24) C(25) . . 1.419(8) yes
  C(26) C(27) . . 1.388(7) yes