#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007424.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_2007424
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  1030
_journal_page_last  1033
_publ_section_title
;
(5aR,9aR)-2,4-Dimethyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
;
loop_
_publ_author_name
  'Jordan, Richard F.'
  'Black, David G.'
  'Swenson, Dale C.'
_chemical_formula_moiety  'C11 H18 N2'
_chemical_formula_sum  'C11 H18 N2'
_chemical_formula_weight  178.27
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'C 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  16.603(5)
_cell_length_b  6.7430(10)
_cell_length_c  12.136(5)
_cell_angle_alpha  90.00
_cell_angle_beta  130.77(2)
_cell_angle_gamma  90.00
_cell_volume  1029.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  291(2)
_exptl_crystal_density_diffrn  1.151
_diffrn_ambient_temperature  291(2)
_refine_ls_R_factor_obs  .0439
_refine_ls_wR_factor_obs  .1030
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .46140(12)  .4726(2)  .16511(15)  .0340(3) Uani d . 1 . C
  H1  .41016(12)  .3807(2)  .15242(15)  .041 Uiso calc R 1 . H
  C2  .4003(2)  .6211(3)  .0388(2)  .0497(5) Uani d . 1 . C
  H2A  .4511(2)  .6954(3)  .0404(2)  .060 Uiso calc R 1 . H
  H2B  .3553(2)  .5478(3)  -.0520(2)  .060 Uiso calc R 1 . H
  C3  .33194(13)  .7662(3)  .0410(2)  .0449(4) Uani d . 1 . C
  H3A  .29773(13)  .8571(3)  -.0403(2)  .054 Uiso calc R 1 . H
  H3B  .27696(13)  .6950(3)  .0317(2)  .054 Uiso calc R 1 . H
  C4  .4001(2)  .8804(3)  .1819(2)  .0497(4) Uani d . 1 . C
  H4A  .3561(2)  .9717(3)  .1843(2)  .060 Uiso calc R 1 . H
  H4B  .4526(2)  .9572(3)  .1887(2)  .060 Uiso calc R 1 . H
  C5  .4555(2)  .7388(3)  .3092(2)  .0523(5) Uani d . 1 . C
  H5A  .4021(2)  .6746(3)  .3068(2)  .063 Uiso calc R 1 . H
  H5B  .5010(2)  .8151(3)  .3985(2)  .063 Uiso calc R 1 . H
  C6  .52262(12)  .5784(2)  .31374(15)  .0356(3) Uani d . 1 . C
  H6  .58579(12)  .6415(2)  .33843(15)  .043 Uiso calc R 1 . H
  N7  .55710(12)  .4449(2)  .43207(14)  .0449(4) Uani d . 1 . N
  H7  .53777(12)  .4702(2)  .48132(14)  .054 Uiso calc PR  .50 2 H
  C8  .61635(13)  .2879(3)  .4668(2)  .0421(4) Uani d . 1 . C
  C9  .64870(14)  .2122(3)  .3940(2)  .0493(5) Uani d . 1 . C
  H9  .70458(14)  .1221(3)  .4472(2)  .059 Uiso calc R 1 . H
  C10  .61028(13)  .2507(3)  .2533(2)  .0421(4) Uani d . 1 . C
  N11  .52960(12)  .3611(2)  .1508(2)  .0440(4) Uani d . 1 . N
  H11  .51583(12)  .3684(2)  .0692(2)  .053 Uiso calc PR  .50 1 H
  C12  .6544(2)  .1805(3)  .6033(2)  .0594(5) Uani d . 1 . C
  H12A  .604(3)  .200(9)  .617(5)  .089 Uiso calc PR  .50 1 H
  H12B  .723(3)  .232(8)  .6858(12)  .089 Uiso calc PR  .50 1 H
  H12C  .661(6)  .041(2)  .594(3)  .089 Uiso calc PR  .50 1 H
  H12D  .662(6)  .274(2)  .669(4)  .089 Uiso calc PR  .50 2 H
  H12E  .722(3)  .119(9)  .649(4)  .089 Uiso calc PR  .50 2 H
  H12F  .604(3)  .081(8)  .5780(10)
  .089 Uiso calc PR  .50 2 H
  C13  .6655(2)  .1416(4)  .2095(3)  .0688(6) Uani d . 1 . C
  H13A  .736(2)  .106(7)  .2951(4)  .103 Uiso calc PR  .50 1 H
  H13B  .669(4)  .226(3)  .149(5)  .103 Uiso calc PR  .50 1 H
  H13C  .626(2)  .024(4)  .156(5)  .103 Uiso calc PR  .50 1 H
  H13D  .671(4)  .0030(10)
  .232(5)  .103 Uiso calc PR  .50 2 H
  H13E  .735(2)  .196(5)  .262(4)  .103 Uiso calc PR  .50 2 H
  H13F  .625(2)  .157(7)  .1069(11)  .103 Uiso calc PR  .50 2 H
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
  C1  .0356(7)  .0379(8)  .0275(7)  .0019(7)  .0202(6)  -.0001(6)
  C2  .0581(11)  .0568(11)  .0320(8)  .0212(9)  .0284(8)  .0084(8)
  C3  .0441(9)  .0465(10)  .0386(8)  .0108(8)  .0246(7)  .0062(8)
  C4  .0603(11)  .0389(9)  .0456(10)  .0089(8)  .0327(9)  .0034(8)
  C5  .0710(12)  .0503(11)  .0377(8)  .0142(10)  .0364(9)  .0004(8)
  C6  .0383(8)  .0385(9)  .0276(7)  -.0004(7)  .0204(7)  .0006(6)
  N7  .0558(9)  .0498(9)  .0331(7)  .0047(7)  .0308(7)  .0052(6)
  C8  .0388(8)  .0467(10)  .0292(7)  -.0037(8)  .0172(6)  .0033(7)
  C9  .0408(9)  .0518(11)  .0422(9)  .0123(8)  .0214(8)  .0108(8)
  C10  .0410(8)  .0426(9)  .0472(9)  .0049(7)  .0308(8)  .0050(8)
  N11  .0529(8)  .0495(9)  .0362(7)  .0135(7)  .0321(7)  .0047(6)
  C12  .0705(13)  .0542(11)  .0407(9)  .0039(10)  .0308(10)  .0129(8)
  C13  .0784(14)  .0725(14)  .0792(15)  .0316(12)  .0619(13)  .0174(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 N11 . 1.461(2) yes
  C1 C2 . 1.533(2) yes
  C1 C6 . 1.550(2) yes
  C1 H1 .  .98 ?
  C2 C3 . 1.512(2) yes
  C2 H2A .  .97 ?
  C2 H2B .  .97 ?
  C3 C4 . 1.506(2) yes
  C3 H3A .  .97 ?
  C3 H3B .  .97 ?
  C4 C5 . 1.513(3) yes
  C4 H4A .  .97 ?
  C4 H4B .  .97 ?
  C5 C6 . 1.528(2) yes
  C5 H5A .  .97 ?
  C5 H5B .  .97 ?
  C6 N7 . 1.458(2) yes
  C6 H6 .  .98 ?
  N7 C8 . 1.314(2) yes
  N7 H7 .  .86 ?
  C8 C9 . 1.396(3) yes
  C8 C12 . 1.517(3) yes
  C9 C10 . 1.402(3) yes
  C9 H9 .  .93 ?
  C10 N11 . 1.311(2) yes
  C10 C13 . 1.516(3) yes
  N11 H11 .  .86 ?
  C12 H12A .  .96 ?
  C12 H12B .  .96 ?
  C12 H12C .  .96 ?
  C12 H12D .  .96 ?
  C12 H12E .  .96 ?
  C12 H12F .  .96 ?
  C13 H13A .  .96 ?
  C13 H13B .  .96 ?
  C13 H13C .  .96 ?
  C13 H13D .  .96 ?
  C13 H13E .  .96 ?
  C13 H13F .  .96 ?