#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011169.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_2011169
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
_publ_section_title
;
(1R,4bS,8aR)-(1,2,3,4b,5,6,7,8,8a,9a-Decahydro-4,9a-diazafluoren-1-yl)methanol
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e295
_journal_page_last               e296
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H20 N2 O'
_chemical_formula_sum            'C12 H20 N2 O'
_chemical_formula_weight         208.30
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4691(9)
_cell_length_b                   10.3985(8)
_cell_length_c                   12.4538(15)
_cell_measurement_temperature    150
_cell_volume                     1096.8(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.262
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011169
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
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
O11 .0276(10) .0226(12) .0244(11) -.0015(9) -.0019(10) .0031(10)
N4 .0200(12) .0265(14) .0245(13) .0007(11) -.0011(11) .0029(13)
N9A .0146(10) .0274(14) .0228(13) .0039(11) -.0014(10) .0019(11)
C1 .0166(13) .0220(15) .0204(15) .0021(12) -.0004(12) -.0025(14)
C2 .0201(14) .0244(16) .0259(16) .0039(13) -.0009(13) .0000(14)
C3 .0205(14) .0274(19) .0272(17) .0014(14) -.0062(13) .0052(15)
C4A .0211(15) .0150(14) .0247(16) .0017(13) .0019(13) .0017(14)
C4B .0216(15) .0219(16) .0278(17) -.0053(13) -.0008(13) .0003(15)
C5 .0210(14) .0331(18) .0302(18) -.0042(14) .0021(13) .0074(16)
C6 .0252(15) .0349(19) .0251(16) -.0010(15) .0048(13) -.0044(15)
C7 .0295(16) .0270(18) .0348(18) .0048(15) -.0027(15) -.0039(17)
C8 .0309(16) .0214(16) .0287(17) .0052(15) -.0043(14) .0045(14)
C8A .0143(13) .0285(17) .0253(15) -.0024(13) -.0049(14) -.0017(15)
C9 .0218(13) .0295(17) .0238(15) .0020(14) -.0079(13) .0005(15)
C10 .0219(14) .0269(16) .0240(16) .0000(14) -.0023(13) .0014(15)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
O11 .3058(2) .19551(19) .18233(17) .0249(6) Uani 1.000 O
N4 .1897(3) -.0947(2) .47817(19) .0237(8) Uani 1.000 N
N9A .1409(2) -.0094(2) .30581(19) .0216(7) Uani 1.000 N
C1 .3008(3) -.0194(3) .2635(2) .0197(8) Uani 1.000 C
C2 .3912(3) -.1123(3) .3345(2) .0235(9) Uani 1.000 C
C3 .3595(3) -.0865(3) .4528(2) .0250(10) Uani 1.000 C
C4A .0978(3) -.0569(3) .4033(2) .0203(9) Uani 1.000 C
C4B -.0812(3) -.0614(3) .4064(2) .0238(9) Uani 1.000 C
C5 -.1563(3) -.0402(3) .5159(2) .0281(10) Uani 1.000 C
C6 -.1511(3) .0989(3) .5528(2) .0284(10) Uani 1.000 C
C7 -.2219(3) .1869(3) .4678(3) .0304(10) Uani 1.000 C
C8 -.1279(4) .1745(3) .3639(2) .0270(9) Uani 1.000 C
C8A -.1266(3) .0378(3) .3208(2) .0227(9) Uani 1.000 C
C9 .0042(3) .0202(3) .2380(2) .0250(9) Uani 1.000 C
C10 .3804(3) .1115(3) .2555(2) .0243(9) Uani 1.000 C
H1 .29470 -.05700 .18970 .0240 Uiso 1.000 H
H4B -.11500 -.14800 .38000 .0290 Uiso 1.000 H
H8A -.23140 .01590 .28880 .0270 Uiso 1.000 H
H11 .324(3) .161(3) .106(2) .0370 Uiso 1.000 H
H21 .50570 -.10390 .32020 .0280 Uiso 1.000 H
H22 .35950 -.20160 .31700 .0280 Uiso 1.000 H
H31 .41800 -.14980 .49680 .0300 Uiso 1.000 H
H32 .39890 .00030 .47150 .0300 Uiso 1.000 H
H51 -.26770 -.06870 .51320 .0340 Uiso 1.000 H
H52 -.10100 -.09430 .56950 .0340 Uiso 1.000 H
H61 -.04030 .12430 .56670 .0340 Uiso 1.000 H
H62 -.21090 .10790 .62070 .0340 Uiso 1.000 H
H71 -.21920 .27710 .49310 .0360 Uiso 1.000 H
H72 -.33340 .16290 .45470 .0360 Uiso 1.000 H
H81 -.17410 .23230 .30910 .0320 Uiso 1.000 H
H82 -.01790 .20260 .37700 .0320 Uiso 1.000 H
H91 -.01970 -.05150 .18830 .0300 Uiso 1.000 H
H92 .02140 .09980 .19600 .0300 Uiso 1.000 H
H101 .38120 .15200 .32750 .0290 Uiso 1.000 H
H102 .49160 .09910 .23310 .0290 Uiso 1.000 H
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
O11 C10 . . 1.412(3) yes
O11 H11 . . 1.03(3) no
N4 C3 . . 1.475(4) yes
N4 C4A . . 1.277(4) yes
N9A C4A . . 1.361(3) yes
N9A C9 . . 1.466(3) yes
N9A C1 . . 1.457(3) yes
C1 C2 . . 1.517(4) no
C1 C10 . . 1.522(4) no
C2 C3 . . 1.521(4) no
C4A C4B . . 1.517(4) no
C4B C8A . . 1.532(4) no
C4B C5 . . 1.521(4) no
C5 C6 . . 1.518(4) no
C6 C7 . . 1.522(4) no
C7 C8 . . 1.525(4) no
C8 C8A . . 1.519(4) no
C8A C9 . . 1.524(4) no
C1 H1 . . 1.0001 no
C2 H21 . . .9898 no
C2 H22 . . .9909 no
C3 H31 . . .9894 no
C3 H32 . . .9901 no
C4B H4B . . 1.0005 no
C5 H51 . . .9895 no
C5 H52 . . .9907 no
C6 H61 . . .9901 no
C6 H62 . . .9901 no
C7 H71 . . .9897 no
C7 H72 . . .9903 no
C8 H81 . . .9900 no
C8 H82 . . .9899 no
C8A H8A . . .9992 no
C9 H91 . . .9899 no
C9 H92 . . .9899 no
C10 H101 . . .9907 no
C10 H102 . . .9906 no