data_2010337
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  2064
_journal_page_last  2067
loop_
_publ_author_name
  'Paulus, E.F.'
  'Dornberger, K.'
  'Werner, W.'
  'Fenske, D.'
_chemical_formula_moiety  'C26 H18 O10,C2 H3 N1'
_chemical_formula_sum  'C28 H21 N1 O10'
_chemical_formula_weight  531.48
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  12.849(3)
_cell_length_b  12.675(3)
_cell_length_c  15.076(3)
_cell_angle_alpha  90.
_cell_angle_beta  103.95(5)
_cell_angle_gamma  90.
_cell_volume  2382.9
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.482
_refine_ls_R_factor_obs  0.149
_refine_ls_wR_factor_obs  0.120
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  C(01) .4095(5) .4237(5) .5894(4) 0.47(2)
  C(02) .2996(5) .4482(5) .5630(4) .047(2)
  C(03) .2363(5) .4241(5) .4774(4) .049(2)
  C(04) .2852(5) .3756(5) .4142(4) .047(2)
  C(05) .3970(5) .3526(5) .4362(4) .046(2)
  C(06) .4573(4) .3764(5) .5257(4) .042(2)
  C(07) .4453(5) .3062(5) .3679(5) .053(2)
  C(08) .5633(5) .2851(5) .3930(4) .045(2)
  C(09) .6233(4) .3041(5) .4843(4) .042(2)
  C(10) .5735(5) .3518(5) .5521(4) .047(2)
  C(11) .6185(5) .2504(5) .3286(4) .043(2)
  C(12) .7299(5) .2301(4) .3542(4) .041(2)
  C(13) .7862(5) .2344(5) .4462(4) .042(2)
  C(14) .7333(5) .2794(5) .5101(4) .045(2)
  C(15) .7923(5) .2083(5) .2838(4) .046(2)
  C(16) .9061(5) .2550(5) .3138(4) .050(2)
  C(17) .9596(5) .2075(5) .4060(4) .048(2)
  C(18) .8984(4) .1962(5) .4707(4) .042(2)
  C(19) 1.0670(5) .1747(5) .4242(4) .052(2)
  C(20) 1.1108(5) .1290(5) .5072(4) .047(2)
  C(21) 1.0513(4) .1127(5) .5711(4) .043(2)
  C(22) .9425(5) .1435(5) .5527(4) .043(2)
  C(23) .1184(5) .4508(6) .4539(5) .058(2)
  C(24) .5432(5) .1342(5) .2080(5) .057(2)
  C(25) 1.2237(5) .0892(6) .5485(4) .054(2)
  C(26) 1.1163(5) .0627(5) .6534(5) .052(2)
  O(01) 0.2505(3) .4977(3) .6227(3) .0340(10)
  O(02) .2223(3) .3527(4) .3304(3) .0380(10)
  O(03) .3905(3) .2857(5) .2899(3) .053(2)
  O(04) .6249(3) .3723(4) .6316(3) .040(2)
  O(05) .5688(3) .2409(3) .2375(3) .0320(10)
  O(06) .7929(3) .3047(3) .5940(3) .0360(10)
  O(07) .8838(3) .1151(3) .6133(3) .0320(10)
  O(08) 1.2966(3) .1681(4) .5553(3) .050(2)
  O(09) 1.2180(3) .0516(3) .6406(3) .0360(10)
  O(10) 1.0950(3) .0351(3) .7227(3) .0360(10)
  C(1) 1.6818(8) -.0303(9) .6638(8) .091(4)
  C(2) 1.5862(8) .0308(9) .6321(7) .095(4)
  N(1) 1.5058(8) .0774(9) .6042(7) .166(5)
  H(231) .0998 .4837 .5053 .080
  H(232) .1018 .4977 .4024 .080
  H(233) .0781 .3867 .4390 .080
  H(241) .5081 .1332 .1441 .080
  H(242) .6084 .0941 .2181 .080
  H(243) .4969 .1038 .2424 .080
  H(01A) .2965 .5108 .6723 .080
  H(02) .2614 .3257 .2982 .080
  H(06) .7531 .3320 .6254 .080
  H(07) .8441 .1668 .6199 .080
  H(08) 1.3586 .1434 .5786 .080
  H(01) .4658 .4362 .6526 .050
  H(151) .7521 .2386 .2265 .050
  H(152) .7947 .1204 .2734 .050
  H(161) .9533 .2426 .2600 .050
  H(162) .8917 .3389 .3186 .050
  H(19) 1.1156 .1824 .3819 .050
  H(25) 1.2613 .0295 .5092 .050
  H(11) 1.747(10)  .032(10)  .652(9)  .18(5)
  H(12) 1.701(10)  -.023(11)  .755(10)  .21(6)
  H(13) 1.656(11)  -.117(12)  .614(10)  .22(6)
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
  C(01) C(02) . . 1.406(8) yes
  C(01) C(06) . . 1.394(9) yes
  C(02) C(03) . . 1.383(8) yes
  C(02) O(01) . . 1.370(8) yes
  C(03) C(04) . . 1.402(9) yes
  C(03) C(23) . . 1.510(8) yes
  C(04) C(05) . . 1.425(8) yes
  C(04) O(02) . . 1.357(7) yes
  C(05) C(06) . . 1.417(7) yes
  C(05) C(07) . . 1.448(10) yes
  C(06) C(10) . . 1.483(8) yes
  C(07) C(08) . . 1.496(8) yes
  C(07) O(03) . . 1.245(7) yes
  C(08) C(09) . . 1.427(7) yes
  C(08) C(11) . . 1.404(9) yes
  C(09) C(10) . . 1.461(9) yes
  C(09) C(14) . . 1.408(8) yes
  C(10) O(04) . . 1.248(7) yes
  C(11) C(12) . . 1.414(8) yes
  C(11) O(05) . . 1.373(6) yes
  C(12) C(13) . . 1.402(7) yes
  C(12) C(15) . . 1.503(9) yes
  C(13) C(14) . . 1.424(9) yes
  C(13) C(18) . . 1.480(8) yes
  C(14) O(06) . . 1.350(6) yes
  C(15) C(16) . . 1.540(8) yes
  C(16) C(17) . . 1.519(8) yes
  C(17) C(18) . . 1.400(9) yes
  C(17) C(19) . . 1.403(9) yes
  C(18) C(22) . . 1.398(8) yes
  C(19) C(20) . . 1.370(8) yes
  C(20) C(21) . . 1.383(9) yes
  C(20) C(25) . . 1.521(8) yes
  C(21) C(22) . . 1.414(8) yes
  C(21) C(26) . . 1.462(8) yes
  C(22) O(07) . . 1.365(8) yes
  C(24) O(05) . . 1.437(8) yes
  C(25) O(08) . . 1.357(8) yes
  C(25) O(09) . . 1.487(8) yes
  C(26) O(09) . . 1.373(8) yes
  C(26) O(10) . . 1.195(9) yes
  C(1) C(2) . . 1.433(14) yes
  C(2) N(1) . . 1.177(14) yes