#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005020.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_2005020
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1479
_journal_page_last     1482
_publ_section_title
;
Oxyacanthine
;
_chemical_formula_sum     'C37 H40 N2 O6'
_chemical_formula_weight     608.73
_symmetry_cell_setting    'orthorhombic'
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'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     10.749(6)
_cell_length_b     13.068(5)
_cell_length_c     22.643(9)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3181.0(10)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.271
_exptl_crystal_density_meas     1.260(10)
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .3549(3) .0333(3) .4856(2) .0420(10)
N(2) .4169(3) .0413(2) .42770(10)
                                .0480(10)
C(3) .5522(4) .0544(3) .4377(2) .0620(10)
C(4) .5817(4) .1537(4) .4699(2) .0610(10)
C(5) .5093(4) .2669(4) .5519(2) .0690(10)
C(6) .4253(5) .2950(3) .5940(2) .0660(10)
C(7) .3213(4) .2361(3) .6048(2) .0510(10)
C(8) .3015(3) .1507(3) .5700(2) .0430(10)
C(9) .3834(4) .1227(3) .5255(2) .0440(10)
C(10) .4914(4) .1804(3) .5172(2) .0540(10)
C(11) .3684(6) .1251(4) .3915(2) .0600(10)
O(6) .4146(7) .3855(10) .6273(6) .075(3)
O(106) .4763(12) .3735(15) .6282(8) .075(4)
C(12) .494(3) .467(2) .6121(15) .142(11)
C(112) .459(5) .466(2) .598(2) .124(14)
C(13) .2702(5) .2697(4) .7052(2) .080(2)
C(14) .3842(3) -.0705(3) .5138(2) .0500(10)
C(15) .2752(3)
              -0.1284(2) .5382(2) .0420(10)
C(16) .1704(4)
              -0.1476(3) .5044(2) .0530(10)
C(17) .0725(4)
              -0.2028(3) .5258(2) .0560(10)
C(18) .0747(4)
              -0.2378(3) .5824(2) .0520(10)
C(19) .1777(4)
              -0.2226(3) .6165(2) .0620(10)
C(20) .2782(4)
              -0.1687(3) .5937(2) .0550(10)
O(7) .2318(3) .2670(2) .64440(10)
                                .0620(10)
O(8) .1943(2) .0930(2) .57180(10)
                                .0500(10)
O(18) -.0219(3)
               -0.2930(2) .60670(10)
                                   .060
C(1')
     -0.2229(4) .0958(3) .6523(2) .0580(10)
N(2')
     -0.2971(3) .0876(3) .7057(2) .0760(10)
C(3')
     -0.2341(6) .1093(5) .7580(3) .112(2)
C(4')
     -0.1221(5) .0418(5) .7679(2) .0700(10)
C(5') .0872(5) .0304(3) .7208(2) .0620(10)
C(6') .1692(4) .0435(3) .6745(2) .0580(10)
C(7') .1221(4) .0808(3) .6217(2) .0480(10)
C(8') -.0023(4) .0980(3) .6155(2) .0450(10)
C(9') -.0850(4) .0811(3) .6617(2) .0460(10)
C(10') -.0376(4) .0499(3) .7153(2) .0570(10)
C(11')
      -0.4073(6) .1467(6) .7027(3) .133(2)
C(12') .3390(5) -.0236(5) .7287(2) .091(2)
C(14')
      -0.2744(4) .0211(3) .6062(2) .0590(10)
C(15')
      -0.2602(4) -.0900(3) .6190(2) .0510(10)
C(16')
      -0.1458(4)
                -0.1382(3) .6086(2) .0520(10)
C(17')
      -0.1313(4)
                -0.2405(3) .6166(2) .0510(10)
C(18')
      -0.2296(4)
                -0.3009(3) .6350(2) .0510(10)
C(19')
      -0.3404(5)
                -0.2543(3) .6478(2) .0590(10)
C(20')
      -0.3552(4)
                -0.1498(4) .6396(2) .0580(10)
O(6') .2940(3) .0259(2) .67630(10)
                                 .0650(10)
O(18')
      -0.2192(3)
                -0.4042(2) .64140(10)
                                    .0620(10)
H(1) .259(4)   .032(3)   .4803(13) .049(10)
H(2) .5949 .0540 .4000 .075
H(3) .5831 .0028 .4607 .075
H(4) .670(4)   .156(4)   .4866(19) .081(14)
H(5) .581(4)   .211(3)   .4425(18) .066(12)
H(6) .5802 .3065 .5462 .083
H(7) .289(5)   .103(3)   .3774(19) .071(14)
H(8) .384(4)   .189(4)   .410(2)   .082(16)
H(9) .414(4)   .126(3)   .352(2)   .079(14)
H(10) .4857 .5206 .6409 .213
H(11) .4706 .4930 .5739 .213
H(12) .5780 .4435 .6111 .213
H(13) .2017 .2914 .7294 .120
H(14) .3380 .3169 .7096 .120
H(15) .2964 .2027 .7172 .120
H(16) .4246
           -0.1130 .4844 .060
H(17) .4433
           -0.0596 .5455 .060
H(18) .1666
           -0.1222 .4661 .063
H(19) .0044
           -0.2165 .5018 .067
H(20) .175(4)  -0.244(3)   .6557(19) .064(13)
H(21) .3490
           -0.1599 .6168 .067
H(22)
     -0.235(3)   .169(3)   .6356(15) .051(10)
H(23)
     -0.2910 .1011 .7909 .124
H(24)
     -0.2074 .1801 .7572 .134
H(25) -.077(3)   .071(3)   .8011(15) .039(9)
H(26)
     -0.143(5)   -.025(5)   .774(3)   .13(2)
H(27) .115(3)   .013(3)   .7588(16) .042(10)
H(28) -.026(3)   .128(3)   .5775(16) .045(10)
H(29)
     -0.4509 .1311 .6669 .200
H(30)
     -0.3864 .2181 .7034 .200
H(31)
     -0.4593 .1309 .7360 .200
H(32) .4275
           -0.0322 .7259 .137
H(33) .3000
           -0.0893 .7326 .137
H(34) .3195 .0177 .7625 .137
H(35)
     -0.3623 .0354 .6011 .070
H(36)
     -0.2339 .0353 .5688 .070
H(37) -.077(3)  -0.100(2)   .5968(13) .035(9)
H(38)
     -0.408(4)  -0.295(3)   .6601(17) .064(12)
H(39)
     -0.4315
            -0.1197 .6483 .070
H(40)
     -0.151(5)  -0.4279(13) .6192(19) .093
H(41) .4922 .5210 .6206 .186
H(42) .3715 .4765 .5914 .186
H(43) .5007 .4622 .5603 .186