#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010474.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_2010474
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  308
_journal_page_last  311
_publ_section_title
;
Ergotamine Tartrate Bis(ethanol) Solvate
;
loop_
_publ_author_name
  'Pakhomova, S.'
  'Ondrack, M.'
  'Kratochvil, B.'
  'Jegporov, A.'
  'Stuchlik, J.'
_chemical_formula_moiety  'C39 H50 N5 O10'
_chemical_formula_sum  'C39 H50 N5 O10'
_chemical_formula_weight  748.85
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
_cell_length_a  11.358(2)
_cell_length_b  25.591(5)
_cell_length_c  13.497(2)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  3923.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.25
_refine_ls_R_factor_obs  0.047
_refine_ls_wR_factor_obs  0.047
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  N1 .3713(5) .7410(3) -.2122(4) .082(3)
  N2 .3631(5) .8931(2) .1247(3) .057(2)
  N3 .0557(5) .8724(2) .3582(3) .055(2)
  N4 .0259(4) .7932(2) .5576(3) .047(2)
  N5 .0162(4) .8018(2) .7567(3) .054(2)
  O1 .2227(4) .8269(2) .3936(3) .074(2)
  O2 .0604(4) .8801(2) .5334(3) .062(2)
  O3 -.0770(4) .7745(2) .4172(3) .061(2)
  O4 .0083(5) .7153(2) .7775(3) .085(2)
  O5 .2045(4) .8322(2) .6110(3) .069(2)
  C1 .4004(6) .7917(3) -.1973(5) .078(3)
  C2 .3664(6) .8073(3) -.1050(4) .058(3)
  C3 .3706(7) .8575(3) -.0482(4) .069(3)
  C4 .3654(6) .8435(3) .0648(4) .048(2)
  C5 .3287(6) .8838(3) .2305(4) .060(3)
  C6 .2027(7) .8654(3) .2295(4) .058(3)
  C7 .1896(6) .8176(3) .1658(4) .061(3)
  C8 .2629(6) .8083(3) .0916(4) .052(3)
  C9 .2573(6) .7596(3) .0294(4) .053(3)
  C10 .2061(6) .7119(3) .0529(5) .070(3)
  C11 .2114(8) .6687(4) -.0112(5) .092(4)
  C12 .2689(8) .6739(4) -.1044(6) .089(4)
  C13 .3156(7) .7207(4) -.1283(5) .070(4)
  C14 .3140(6) .7628(3) -.0627(4) .053(3)
  C15 .4791(6) .9201(3) .1238(5) .077(3)
  C16 .1633(5) .8527(3) .3377(4) .051(3)
  C17 -.0070(6) .8622(3) .4511(4) .052(3)
  C18 -.0236(6) .8045(3) .4703(4) .050(3)
  C19 .0201(6) .7449(3) .6110(4) .051(3)
  C20 .0152(6) .7538(3) .7223(4) .058(3)
  C21 .0216(7) .8130(4) .8646(4) .080(4)
  C22 .0319(8) .8716(4) .8716(5) .107(5)
  C23 .0874(7) .8870(3) .7704(4) .084(3)
  C24 .0245(6) .8493(3) .6993(3) .056(3)
  C25 .0838(6) .8385(3) .6006(4) .053(2)
  C26 -.1235(6) .8914(3) .4461(5) .065(3)
  C27 .1191(6) .7076(3) .5902(4) .077(2)
  C28 .1208(5) .6838(3) .4874(5) .070(3)
  C29 .0518(5) .6400(3) .4668(5) .106(5)
  C30 .0587(5) .6161(3) .3742(5) .141(6)
  C31 .1346(5) .6359(3) .3021(5) .130(6)
  C32 .2036(5) .6796(3) .3227(5) .103(5)
  C33 .1967(5) .7036(3) .4153(5) .076(3)
  C34 .1715(8) -.0071(3) .1309(5) .081(4)
  C35 .0491(7) .0187(3) .1330(5) .080(4)
  O6 .1890(5) -.0395(2) .0628(3) .091(2)
  O7 .2387(5) .0019(3) .2000(4) .122(3)
  O8 .0464(5) .0521(2) .2193(4) .101(2)
  C36 .3193(14) -.0014(6) .8334(15) .332(19)
  O37 .4010(15) .0221(9) .9063(13) .464(19)
  C38 .1967(14) .0234(9) .8459(14) .304(16)
  C39 .2262(15) .4910(14) .5860(14) .78(5)
  O40 .1035(17) .5054(11) .6109(17) .514(19)
  C41 .235(2)  .4798(9) .4741(17) .38(2)
  HN1 .387 .721 -.274 .10
  HN2 .302 .916 .092 .06
  HN3 .004 .891 .299 .07
  H05 .213 .831 .537 .08
  H1 .441 .814 -.247 .10
  H31 .445 .877 -.063 .08
  H32 .302 .880 -.066 .08
  H4 .438 .823 .081 .06
  H51 .381 .857 .261 .07
  H52 .336 .917 .269 .07
  H6 .152 .894 .201 .06
  H7 .124 .792 .180 .07
  H10 .164 .708 .118 .08
  H11 .175 .635 .008 .12
  H12 .275 .644 -.151 .10
  H151 .504 .927 .054 .09
  H152 .539 .898 .157 .09
  H153 .473 .954 .160 .09
  H19 -.054 .728 .586 .06
  H211 -.052 .801 .899 .11
  H212 .092 .796 .895 .11
  H221 -.048 .888 .880 .13
  H222 .084 .882 .928 .13
  H231 .174 .881 .770 .10
  H232 .070 .924 .753 .10
  H24 -.052 .865 .678 .07
  H261 -.169 .885 .509 .08
  H262 -.170 .878 .388 .08
  H263 -.108 .930 .438 .08
  H271 .195 .727 .600 .09
  H272 .114 .679 .639 .09
  H29 -.002 .626 .519 .12
  H30 .009 .585 .359 .15
  H311 .140 .619 .236 .15
  H321 .258 .694 .271 .12
  H33 .246 .735 .430 .08
  H35 .042 .042 .072 .11
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
  N1 C1 . . 1.354(11) yes
  N2 C4 . . 1.505(9) yes
  N2 C15 . . 1.488(9) yes
  N3 C17 . . 1.466(7) yes
  N4 C19 . . 1.433(9) yes
  N5 C20 . . 1.313(9) yes
  N5 C24 . . 1.445(9) yes
  O2 C17 . . 1.425(8) yes
  O3 C18 . . 1.213(8) yes
  O5 C25 . . 1.387(8) yes
  C2 C3 . . 1.497(10) yes
  C3 C4 . . 1.568(8) yes
  C5 C6 . . 1.507(11) yes
  C6 C16 . . 1.562(8) yes
  C8 C9 . . 1.504(10) yes
  C9 C14 . . 1.402(8) yes
  C11 C12 . . 1.424(11) yes
  C13 C14 . . 1.394(11) yes
  C17 C26 . . 1.521(10) yes
  C19 C27 . . 1.501(10) yes
  C22 C23 . . 1.555(10) yes
  C24 C25 . . 1.518(8) yes
  C29 C30 . . 1.394(10) yes
  C30 C31 . . 1.396(9) yes
  C32 C33 . . 1.395(10) yes
  C34 C35 . . 1.539(12) yes
  C34 O7 . . 1.227(10) yes
  C35 C35 . 2_555 1.470(2) yes
  C36 C38 . . 1.54(2)  yes
  C39 C41 . . 1.54(3)  yes
  N1 C13 . . 1.398(10) yes
  N2 C5 . . 1.500(7) yes
  N3 C16 . . 1.351(8) yes
  N4 C18 . . 1.337(7) yes
  N4 C25 . . 1.454(9) yes
  N5 C21 . . 1.485(7) yes
  O1 C16 . . 1.209(8) yes
  O2 C25 . . 1.424(8) yes
  O4 C20 . . 1.238(8) yes
  C1 C2 . . 1.364(9) yes
  C2 C14 . . 1.406(10) yes
  C4 C8 . . 1.516(10) yes
  C6 C7 . . 1.502(10) yes
  C7 C8 . . 1.324(9) yes
  C9 C10 . . 1.389(11) yes
  C10 C11 . . 1.405(12) yes
  C12 C13 . . 1.349(14) yes
  C17 C18 . . 1.511(11) yes
  C19 C20 . . 1.520(8) yes
  C21 C22 . . 1.507(14) yes
  C23 C24 . . 1.537(10) yes
  C27 C28 . . 1.515(9) yes
  C29 C28 . . 1.396(10) yes
  C31 C32 . . 1.394(10) yes
  C33 C28 . . 1.396(9) yes
  C34 O6 . . 1.254(9) yes
  C35 O8 . . 1.445(9) yes
  C36 O37 . . 1.48(3)  yes
  C39 O40 . . 1.48(3)  yes
_cod_database_code 2010474