#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/07/2010715.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_2010715
loop_
_publ_author_name
'Trujillo, Hernando A.'
'Simon, Wendy M.'
'Pelkey, Erin T.'
'Gribble, Gordon W.'
'Jasinski, Jerry P.'
_publ_section_title
;
A novel class of fused heterocycles, benzo[b]furo[2,3-c]pyrroles
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              386
_journal_page_last               388
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C24 H19 N O'
_chemical_formula_sum            'C24 H19 N O'
_chemical_formula_weight         337.42
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.890(10)
_cell_angle_beta                 107.060(10)
_cell_angle_gamma                69.470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9560(10)
_cell_length_b                   11.329(2)
_cell_length_c                   8.939(2)
_cell_measurement_temperature    296.2
_cell_volume                     870.3(3)
_diffrn_ambient_temperature      296.2
_exptl_crystal_density_diffrn    1.287
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_calc_flag' value 'C' changed to 'c' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010715
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
O4 .6976(2) .2718(2) .9049(2) .0479(7) Uani d ? . 1.000
N2 .3141(2) .3291(2) .8599(3) .0423(8) Uani d ? . 1.000
C1 .3604(3) .3780(2) 1.0247(3) .0450(10) Uani d ? . 1.000
C3 .4312(3) .2770(2) .7770(3) .0407(9) Uani d ? . 1.000
C3a .5486(3) .2980(2) .8976(3) .0422(9) Uani d ? . 1.000
C4a .7531(3) .3177(3) 1.0691(3) .0450(10) Uani d ? . 1.000
C5 .9000(3) .3083(3) 1.1313(4) .0510(10) Uani d ? . 1.000
C6 .9387(3) .3589(3) 1.2978(4) .0560(10) Uani d ? . 1.000
C7 .8335(3) .4155(3) 1.3947(3) .0580(10) Uani d ? . 1.000
C8 .6875(3) .4226(3) 1.3300(3) .0530(10) Uani d ? . 1.000
C8a .6448(3) .3725(2) 1.1644(3) .0432(9) Uani d ? . 1.000
C8b .5098(3) .3581(2) 1.0497(3) .0435(9) Uani d ? . 1.000
C9 .1633(3) .3304(3) .7836(3) .0453(9) Uani d ? . 1.000
C10 .2604(3) .4394(3) 1.1410(3) .0600(10) Uani d ? . 1.000
C11 .4257(3) .2202(2) .6021(3) .0407(9) Uani d ? . 1.000
C12 .3354(3) .1421(3) .5005(3) .0510(10) Uani d ? . 1.000
C13 .3443(3) .0852(3) .3386(4) .0600(10) Uani d ? . 1.000
C14 .4452(4) .1024(3) .2756(3) .0630(10) Uani d ? . 1.000
C15 .5366(3) .1773(3) .3735(4) .0610(10) Uani d ? . 1.000
C16 .5265(3) .2369(3) .5351(3) .0520(10) Uani d ? . 1.000
C17 .1214(3) .2129(2) .7814(3) .0392(9) Uani d ? . 1.000
C18 .2114(3) .1256(3) .8706(3) .0540(10) Uani d ? . 1.000
C19 .1681(3) .0206(3) .8663(4) .0620(10) Uani d ? . 1.000
C20 .0374(4) .0015(3) .7747(4) .0640(10) Uani d ? . 1.000
C21 -.0524(3) .0876(3) .6851(4) .0620(10) Uani d ? . 1.000
C22 -.0108(3) .1928(3) .6889(3) .0510(10) Uani d ? . 1.000
H5 .9786 .2687 1.0642 .066 Uiso c ? . 1.000
H6 1.0452 .3539 1.3489 .066 Uiso c ? . 1.000
H7 .8716 .4500 1.5126 .070 Uiso c ? . 1.000
H8 .6221 .4608 1.4068 .066 Uiso c ? . 1.000
H9A .0935 .4116 .8356 .052 Uiso c ? . 1.000
H9B .1413 .3374 .6702 .052 Uiso c ? . 1.000
H10A .1636 .4185 1.1001 .068 Uiso c ? . 1.000
H10B .2961 .4185 1.2445 .068 Uiso c ? . 1.000
H10C .2282 .5370 1.1702 .068 Uiso c ? . 1.000
H12 .2586 .1277 .5420 .061 Uiso c ? . 1.000
H13 .2767 .0306 .2664 .068 Uiso c ? . 1.000
H14 .4499 .0595 .1609 .073 Uiso c ? . 1.000
H15 .6082 .1930 .3279 .068 Uiso c ? . 1.000
H16 .5944 .2909 .6047 .054 Uiso c ? . 1.000
H18 .3044 .1373 .9329 .058 Uiso c ? . 1.000
H19 .2280 -.0409 .9316 .067 Uiso c ? . 1.000
H20 .0046 -.0730 .7718 .065 Uiso c ? . 1.000
H21 -.1444 .0730 .6127 .066 Uiso c ? . 1.000
H22 -.0776 .2546 .6216 .053 Uiso c ? . 1.000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O4 .0410(10) .0550(10) .0480(10) -.0180(10) .0100(10) .0090(10)
N2 .040(2) .042(2) .048(2) -.0160(10) .0090(10) .0110(10)
C1 .049(2) .040(2) .051(2) -.016(2) .017(2) .008(2)
C3 .041(2) .037(2) .048(2) -.0150(10) .009(2) .0110(10)
C3a .040(2) .042(2) .048(2) -.0160(10) .012(2) .0080(10)
C4a .054(2) .039(2) .043(2) -.020(2) .005(2) .0110(10)
C5 .048(2) .047(2) .063(2) -.021(2) .006(2) .016(2)
C6 .055(2) .048(2) .065(2) -.026(2) -.010(2) .023(2)
C7 .075(2) .052(2) .048(2) -.033(2) -.005(2) .014(2)
C8 .072(3) .042(2) .050(2) -.023(2) .012(2) .009(2)
C8a .052(2) .036(2) .045(2) -.018(2) .007(2) .0110(10)
C8b .050(2) .040(2) .045(2) -.0190(10) .012(2) .0080(10)
C9 .039(2) .041(2) .059(2) -.0110(10) .007(2) .020(2)
C10 .061(2) .065(2) .059(2) -.019(2) .027(2) .006(2)
C11 .044(2) .038(2) .043(2) -.0110(10) .0080(10) .0150(10)
C12 .052(2) .060(2) .046(2) -.024(2) .009(2) .012(2)
C13 .057(2) .069(2) .049(2) -.023(2) .002(2) .010(2)
C14 .073(3) .073(2) .041(2) -.019(2) .009(2) .018(2)
C15 .074(3) .066(2) .058(2) -.020(2) .024(2) .023(2)
C16 .059(2) .050(2) .055(2) -.023(2) .014(2) .013(2)
C17 .038(2) .038(2) .044(2) -.0100(10) .0130(10) .0090(10)
C18 .047(2) .050(2) .067(2) -.015(2) .003(2) .022(2)
C19 .072(3) .050(2) .073(2) -.016(2) .010(2) .030(2)
C20 .079(3) .048(2) .078(2) -.032(2) .023(2) .010(2)
C21 .056(2) .062(2) .073(2) -.031(2) .006(2) .014(2)
C22 .043(2) .052(2) .057(2) -.015(2) .004(2) .017(2)
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
O4 C3a . . 1.392(4) ?
O4 C4a . . 1.392(3) ?
N2 C1 . . 1.384(3) ?
N2 C3 . . 1.408(4) ?
N2 C9 . . 1.452(3) ?
C1 C8b . . 1.385(4) ?
C1 C10 . . 1.478(4) ?
C3a C3 . . 1.366(4) ?
C3a C8b . . 1.398(4) ?
C3 C11 . . 1.467(4) ?
C4a C5 . . 1.384(4) ?
C4a C8a . . 1.407(4) ?
C5 C6 . . 1.389(4) ?
C5 H5 . . 1.01 no
C6 C7 . . 1.392(5) ?
C6 H6 . . 1.01 no
C7 C8 . . 1.382(5) ?
C7 H7 . . 1.00 no
C8a C8 . . 1.387(4) ?
C8a C8b . . 1.454(4) ?
C8 H8 . . .97 no
C9 C17 . . 1.521(5) ?
C9 H9A . . 1.00 no
C9 H9B . . 1.00 no
C10 H10C . . 1.01 no
C10 H10A . . .97 no
C10 H10B . . 1.00 no
C11 C12 . . 1.396(4) ?
C11 C16 . . 1.402(5) ?
C12 C13 . . 1.384(4) ?
C12 H12 . . 1.02 no
C13 C14 . . 1.381(6) ?
C13 H13 . . 1.01 no
C14 C15 . . 1.372(5) ?
C14 H14 . . .98 no
C15 C16 . . 1.388(4) ?
C15 H15 . . 1.01 no
C16 H16 . . 1.00 no
C17 C18 . . 1.383(4) ?
C17 C22 . . 1.383(4) ?
C18 C19 . . 1.386(5) ?
C18 H18 . . .96 no
C19 C20 . . 1.365(4) ?
C19 H19 . . .98 no
C20 C21 . . 1.375(4) ?
C20 H20 . . 1.00 no
C21 C22 . . 1.380(5) ?
C21 H21 . . .99 no
C22 H22 . . 1.01 no