#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200738.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_2200738
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o943
_journal_page_last  o944
_publ_section_title
;
A BONBON 6-membered ring heterocycle
;
loop_
_publ_author_name
  'Wolfgang Kliegel'
  'Lutz Preu'
  'Ulf Riebe'
  'Brian O. Patrick'
  'Steven J. Rettig'
  'James Trotter'
_chemical_formula_moiety  'C26 H28 B2 N2 O2'
_chemical_formula_sum  'C26 H28 B2 N2 O2'
_chemical_formula_iupac  'C26 H28 B2 N2 O2'
_chemical_formula_weight  422.14
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  6.9184(3)
_cell_length_b  8.8703(3)
_cell_length_c  18.7337(9)
_cell_angle_alpha  90
_cell_angle_beta  95.444(3)
_cell_angle_gamma  90
_cell_volume  1144.47(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.225
_diffrn_ambient_temperature  173
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
  O1  .30565(8)  .52581(7)  .01485(4)  .0189(2) Uani d ? . 1.000
  N1  .39880(10)
  .62161(9)  -.03335(5)  .0177(2) Uani d ? . 1.000
  C1  .27420(10)
  .75650(10)
  -.04507(7)  .0288(3) Uani d ? . 1.000
  C2  .31750(10)
  .30040(10)
  -.07083(5)  .0203(2) Uani d ? . 1.000
  C3  .1584(2)  .36280(10)
  -.11227(6)  .0317(3) Uani d ? . 1.000
  C4  .1030(2)  .3134(2)  -.18177(7)  .0442(4) Uani d ? . 1.000
  C5  .2011(2)  .1980(2)  -.21108(6)  .0462(4) Uani d ? . 1.000
  C6  .3545(2)  .1297(2)  -.17050(7)  .0436(4) Uani d ? . 1.000
  C7  .4121(2)  .18150(10)
  -.10167(6)  .0315(3) Uani d ? . 1.000
  C8  .27590(10)
  .27590(10)
  .07272(5)  .0189(2) Uani d ? . 1.000
  C9  .26140(10)
  .34550(10)
  .13907(6)  .0257(3) Uani d ? . 1.000
  C10  .1824(2)  .27060(10)
  .19474(6)  .0319(3) Uani d ? . 1.000
  C11  .11670(10)
  .12380(10)
  .18547(6)  .0309(3) Uani d ? . 1.000
  C12  .13030(10)
  .05200(10)
  .12055(6)  .0282(3) Uani d ? . 1.000
  C13  .20890(10)
  .12770(10)
  .06504(6)  .0228(3) Uani d ? . 1.000
  B1  .36770(10)
  .36560(10)
  .00934(6)  .0174(3) Uani d ? . 1.000
  H1  .391(2)  .5710(10)
  -.0767(7)  .024(3) Uiso d ? . 1.000
  H2  .3439  .8343  -.0695  .035 Uiso c ? . 1.000
  H3  .1549  .7294  -.0747  .035 Uiso c ? . 1.000
  H4  .2413  .7952  .0013  .035 Uiso c ? . 1.000
  H5  .0841  .4435  -.0918  .038 Uiso c ? . 1.000
  H6  -.0069  .3613  -.2099  .053 Uiso c ? . 1.000
  H7  .1631  .1641  -.2602  .055 Uiso c ? . 1.000
  H8  .4227  .0449  -.1903  .052 Uiso c ? . 1.000
  H9  .5223  .1329  -.0740  .038 Uiso c ? . 1.000
  H10  .3078  .4492  .1465  .031 Uiso c ? . 1.000
  H11  .1733  .3218  .2406  .038 Uiso c ? . 1.000
  H12  .0609  .0711  .2246  .037 Uiso c ? . 1.000
  H13  .0846  -.0520  .1137  .034 Uiso c ? . 1.000
  H14  .2174  .0756  .0193  .027 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
  O1  .0149(3)  .0155(4)  .0266(4)  .0017(2)  .0038(2)  .0032(3)
  N1  .0160(4)  .0133(4)  .0235(4)  .0016(3)  .0003(3)  .0029(3)
  C1  .0203(5)  .0174(5)  .0475(7)  .0057(4)  -.0025(4)  .0067(5)
  C2  .0195(5)  .0192(5)  .0221(5)  -.0052(3)  .0012(3)  .0030(4)
  C3  .0328(6)  .0234(6)  .0361(6)  -.0036(4)  -.0120(4)  .0027(5)
  C4  .0534(8)  .0383(7)  .0361(7)  -.0174(6)  -.0210(6)  .0107(6)
  C5  .0634(8)  .0556(9)  .0192(6)  -.0326(7) .0020(5)  -.0022(6)
  C6  .0451(7)  .0529(9)  .0352(7)  -.0138(6) .0159(5)  -.0179(6)
  C7  .0275(5)  .0368(7)  .0307(6)  -.0006(4) .0055(4)  -.0080(5)
  C8  .0134(4)  .0194(5)  .0236(5)  .0030(3)  -.0004(3)  .0026(4)
  C9  .0253(5)  .0263(5)  .0247(5)  -.0019(4)  -.0007(4)  -.0003(4)
  C10  .0325(6)  .0410(7)  .0220(5)  .0007(5)  .0016(4)  .0007(5)
  C11  .0258(5)  .0379(7)  .0294(6)  .0023(4)  .0042(4)  .0151(5)
  C12  .0243(5)  .0215(5)  .0390(6)  .0015(4)  .0045(4)  .0095(4)
  C13  .0212(5)  .0180(5)  .0295(6)  .0036(3)  .0035(4)  .0017(4)
  B1  .0127(5)  .0147(5)  .0242(5)  .0016(3)  -.0008(4)  .0006(4)
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
  O1 N1 . . 1.4360(10)
  yes
  O1 B1 . . 1.4910(10)
  yes
  N1 C1 . . 1.4790(10)
  yes
  N1 B1 . 3_665 1.6400(10)
  yes
  N1 H1 . .  .930(10)
  no
  C1 H2 . .  .98 no
  C1 H3 . .  .98 no
  C1 H4 . .  .98 no
  C2 C3 . . 1.4000(10)
  yes
  C2 C7 . . 1.395(2) yes
  C2 B1 . . 1.6160(10)
  yes
  C3 C4 . . 1.393(2) yes
  C3 H5 . .  .98 no
  C4 C5 . . 1.372(2) yes
  C4 H6 . .  .98 no
  C5 C6 . . 1.385(2) yes
  C5 H7 . .  .98 no
  C6 C7 . . 1.391(2) yes
  C6 H8 . .  .98 no
  C7 H9 . .  .98 no
  C8 C9 . . 1.400(2) yes
  C8 C13 . . 1.3970(10)
  yes
  C8 B1 . . 1.6090(10)
  yes
  C9 C10 . . 1.391(2) yes
  C9 H10 . .  .98 no
  C10 C11 . . 1.384(2) yes
  C10 H11 . .  .98 no
  C11 C12 . . 1.384(2) yes
  C11 H12 . .  .98 no
  C12 C13 . . 1.3910(10)
  yes
  C12 H13 . .  .98 no
  C13 H14 . .  .98 no