#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004979.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_2004979
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1525
_journal_page_last     1527
_publ_section_title
;
Hemiasterlin Methyl Ester
;
_chemical_formula_moiety     'C31 H48 N4 O4 '
_chemical_formula_sum            'C31 H48 N4 O4'
_[local]_cod_chemical_formula_sum_orig 'C31 H48 N4 O4 '
_chemical_formula_weight     540.74
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,   -y,1/2+z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     12.2102(8)
_cell_length_b     31.464(2)
_cell_length_c     8.368(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3214.7(9)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.117
_cell_measurement_temperature     294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1)  .8394(3)  .17722(9)  .8203(4)  .1030(10)
O(2)  .6334(2)  .25121(8)  .5446(4)  .0785(10)
O(3)  .8680(7)  .4247(3)  .3830(10)
                                   .113(3)
O(3*)  .819(2)  .4382(7)  .436(3)  .115(8)
O(4)  .7271(3)  .42360(10)
                          .2233(4)  .1100(10)
N(1)  .5499(3)  -.00649(9)  .8720(5)  .0790(10)
N(2)  .5848(3)  .12812(9)  .7249(4)  .0690(10)
N(3)  .7413(3)  .17440(10)
                          .5932(5)  .0630(10)
N(4)  .7889(2)  .28401(9)  .6184(4)  .0660(10)
C(1)  .6234(4)  .01580(10)
                          .7810(5)  .0760(10)
C(2)  .6614(3)  .05010(10)
                          .8616(5)  .0640(10)
C(3)  .6070(3)  .04930(10)
                         1.0156(5)  .0620(10)
C(4)  .6078(4)  .07500(10)
                         1.1520(6)  .0810(10)
C(5)  .5424(4)  .0649(2) 1.2785(6)  .096(2)
C(6)  .4764(4)  .0293(2) 1.2756(7)  .101(2)
C(7)  .4736(4)  .00300(10)
                         1.1452(7)  .087(2)
C(8)  .5384(4)  .01340(10)
                         1.0163(6)  .0710(10)
C(9)  .4949(4)  -.04530(10)
                           .8230(7)  .108(2)
C(10)  .7435(3)  .08220(10)
                           .8019(5)  .0630(10)
C(11)  .8456(4)  .08090(10)
                           .9090(6)  .088(2)
C(12)  .7779(4)  .07190(10)
                           .6306(5)  .085(2)
C(13)  .6899(3)  .12740(10)
                           .8092(5)  .0640(10)
C(14)  .7644(4)  .16200(10)
                           .7401(6)  .0670(10)
C(15)  .5097(4)  .15940(10)
                           .7936(7)  .107(2)
C(16)  .7948(3)  .21000(10)
                           .5154(5)  .0590(10)
C(17)  .7335(3)  .25060(10)
                           .5613(5)  .0630(10)
C(18)  .8034(3)  .20340(10)
                           .3327(5)  .0630(10)
C(19)  .8655(3)  .24100(10)
                           .2602(5)  .0840(10)
C(20)  .6912(3)  .19990(10)
                           .2508(5)  .0780(10)
C(21)  .8678(4)  .16300(10)
                           .2993(6)  .087(2)
C(22)  .9073(3)  .28390(10)
                           .6525(6)  .086(2)
C(23)  .7282(3)  .32250(10)
                           .6610(5)  .0680(10)
C(24)  .7671(3)  .35940(10)
                           .5617(6)  .0760(10)
C(25)  .7202(3)  .37520(10)
                           .4327(5)  .0650(10)
C(26)  .6164(4)  .35870(10)
                           .3629(6)  .091(2)
C(27)  .7772(4)  .41090(10)
                           .3530(7)  .081(2)
C(28)  .7314(4)  .33210(10)
                           .8404(6)  .087(2)
C(29)  .6898(5)  .2943(2)  .9352(6)  .132(2)
C(30)  .6637(5)  .3716(2)  .8754(6)  .125(2)
C(31)  .7805(5)  .4570(2)  .1330(8)  .154(3)
H(1)  .6454  .0080  .6723  .0915
H(2)  .6550  .1002 1.1566  .0972
H(3)  .5423  .0832 1.3732  .1151
H(4)  .4307  .0228 1.3686  .1215
H(5)  .4271 -0.0224 1.1437  .1044
H(6)  .4461 -0.0548  .9088  .1301
H(7)  .5494 -0.0673  .8009  .1301
H(8)  .4519 -0.0398  .7263  .1301
H(9)  .8786  .0525  .9041  .1057
H(10)  .8247  .0873 1.0195  .1057
H(11)  .8988  .1020  .8718  .1057
H(12)  .8314  .0930  .5939  .1019
H(13)  .7135  .0727  .5608  .1019
H(14)  .8109  .0435  .6271  .1019
H(15)  .6761  .1343  .9216  .0764
H(16)  .556(2)  .1001(9)  .734(4)  .060(10)
H(17)  .4972  .1528  .9066  .1278
H(18)  .4399  .1586  .7360  .1278
H(19)  .5418  .1879  .7844  .1278
H(20)  .692(3)  .1650(10)
                         .550(5)  .08(2)
H(21)  .8693  .2121  .5581  .0710
H(22)  .9380  .2431  .3098  .1007
H(23)  .8246  .2673  .2794  .1007
H(24)  .8739  .2366  .1449  .1007
H(25)  .6525  .1749  .2914  .0939
H(26)  .6481  .2255  .2735  .0939
H(27)  .7015  .1972  .1351  .0939
H(28)  .8282  .1385  .3431  .1048
H(29)  .9401  .1649  .3497  .1048
H(30)  .8765  .1594  .1837  .1048
H(31)  .9290  .3116  .6953  .1039
H(32)  .9238  .2617  .7311  .1039
H(33)  .9479  .2782  .5537  .1039
H(34)  .6514  .3175  .6328  .0820
H(35)  .8348  .3734  .5970  .0912
H(36)  .6263  .3289  .3316  .1088
H(37)  .5970  .3756  .2686  .1088
H(38)  .5577  .3607  .4423  .1088
H(39)  .8075  .3377  .8715  .1045
H(40)  .6891  .3015 1.0492  .1591
H(41)  .7381  .2699  .9173  .1591
H(42)  .6155  .2872  .9002  .1591
H(43)  .6691  .3786  .9893  .1505
H(44)  .6914  .3955  .8119  .1505
H(45)  .5870  .3662  .8477  .1505
H(46)  .8539  .4476  .1011  .1850
H(47)  .7867  .4826  .1993  .1850
H(48)  .7373  .4635  .0373  .1850
_cod_database_code 2004979