#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008193.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_2008193
loop_
_publ_author_name
'Zhong, Sanbao'
'Deng, Yijian'
'Yu, Kaibei'
'Zhu, Jin'
'Mi, Aiqiao'
'Jiang, Yaozhong'
'Zhang, Guoling'
_publ_section_title
;
2-Hydroxy-3,4-dimethoxy-2-methyl-1,2,6,7,10,11-hexahydro-9H-cyclopenta[jk]
pyrrolo[2,1-b][3]benzazepin-1-one
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H21 N O4'
_chemical_formula_weight         315.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4860(10)
_cell_length_b                   9.5710(10)
_cell_length_c                   19.680(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1566.1(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.338
_refine_ls_R_factor_obs          0.034
_refine_ls_wR_factor_obs         0.083
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2008193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.0519(7) 0.0350(6) 0.0477(6) 0.0076(5) 0.0127(5) -0.0012(5)
O2 0.0587(7) 0.0560(7) 0.0613(7) -0.0007(6) 0.0317(6) 0.0064(6)
O3 0.0566(7) 0.0391(6) 0.0608(7) 0.0037(5) 0.0276(6) 0.0171(5)
O4 0.0506(7) 0.0313(6) 0.0428(6) 0.0020(5) 0.0047(5) 0.0122(5)
N 0.0461(8) 0.0295(6) 0.0446(7) 0.0056(6) 0.0060(6) 0.0054(5)
C1 0.0669(14) 0.0684(14) 0.0586(12) 0.0272(11) 0.0024(10) 0.0039(11)
C2 0.0719(14) 0.0674(13) 0.0670(13) -0.0298(12) 0.0384(12) -0.0149(11)
C3 0.0420(8) 0.0307(8) 0.0311(7) -0.0005(7) 0.0036(6) -0.0004(6)
C4 0.0399(9) 0.0430(9) 0.0341(8) -0.0047(7) 0.0092(7) -0.0004(7)
C5 0.0460(9) 0.0386(9) 0.0359(8) -0.0110(7) 0.0072(7) 0.0072(7)
C6 0.0424(9) 0.0299(7) 0.0353(8) -0.0052(7) 0.0039(7) 0.0064(6)
C7 0.0365(8) 0.0282(7) 0.0317(7) -0.0030(6) 0.0026(6) 0.0036(6)
C8 0.0385(8) 0.0269(7) 0.0288(7) -0.0029(6) 0.0033(6) 0.0007(6)
C9 0.0523(10) 0.0308(8) 0.0526(10) -0.0048(7) 0.0096(8) 0.0122(7)
C10 0.0543(10) 0.0346(9) 0.0478(10) 0.0023(8) 0.0043(8) 0.0140(8)
C11 0.0388(8) 0.0301(7) 0.0344(7) -0.0026(6) 0.0000(6) 0.0000(6)
C12 0.0391(8) 0.0287(7) 0.0351(7) -0.0005(6) 0.0054(6) 0.0050(6)
C13 0.0586(11) 0.0339(9) 0.0642(12) 0.0113(8) 0.0080(10) -0.0004(8)
C14 0.0512(12) 0.0494(11) 0.0602(11) 0.0108(9) 0.0114(9) -0.0044(9)
C15 0.0461(10) 0.0415(9) 0.0462(10) 0.0033(8) 0.0103(8) 0.0009(8)
C16 0.0385(8) 0.0308(7) 0.0369(8) -0.0028(6) 0.0058(7) 0.0061(6)
C17 0.0399(8) 0.0260(7) 0.0340(7) -0.0017(6) 0.0049(6) 0.0062(6)
C18 0.0586(11) 0.0387(9) 0.0498(10) -0.0136(9) 0.0104(10) -0.0026(8)
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
O1 0.14121(13) 0.42715(10) 0.14416(5) 0.0445(3) Uani d . 1 . O
O2 0.01174(14) 0.22642(12) 0.21120(6) 0.0559(3) Uani d . 1 . O
O3 0.63046(13) 0.30488(11) 0.01473(6) 0.0500(3) Uani d . 1 . O
O4 0.31871(13) 0.42304(11) 0.02274(5) 0.0422(3) Uani d . 1 . O
N 0.6690(2) -0.09356(12) 0.12016(6) 0.0405(3) Uani d . 1 . N
C1 -0.0033(3) 0.4408(3) 0.09229(11) 0.0660(6) Uani d . 1 . C
C2 -0.0613(3) 0.1225(2) 0.24545(12) 0.0654(6) Uani d . 1 . C
C3 0.2050(2) 0.29424(14) 0.14774(7) 0.0351(3) Uani d . 1 . C
C4 0.1401(2) 0.1880(2) 0.18289(7) 0.0388(4) Uani d . 1 . C
C5 0.2084(2) 0.0559(2) 0.18721(8) 0.0403(4) Uani d . 1 . C
C6 0.3414(2) 0.02501(14) 0.15792(7) 0.0364(4) Uani d . 1 . C
C7 0.4083(2) 0.13242(14) 0.12514(7) 0.0328(3) Uani d . 1 . C
C8 0.3369(2) 0.26571(14) 0.11976(7) 0.0319(3) Uani d . 1 . C
C9 0.4079(2) -0.1214(2) 0.16056(9) 0.0453(4) Uani d . 1 . C
C10 0.5904(2) -0.1293(2) 0.17730(9) 0.0464(4) Uani d . 1 . C
C11 0.6546(2) 0.02718(14) 0.08496(7) 0.0354(3) Uani d . 1 . C
C12 0.5436(2) 0.13125(14) 0.08877(7) 0.0346(3) Uani d . 1 . C
C13 0.8018(2) -0.1802(2) 0.10744(11) 0.0528(5) Uani d . 1 . C
C14 0.8650(3) -0.1070(2) 0.05114(10) 0.0536(5) Uani d . 1 . C
C15 0.7815(2) 0.0339(2) 0.04200(9) 0.0444(4) Uani d . 1 . C
C16 0.5470(2) 0.26592(14) 0.05598(7) 0.0357(3) Uani d . 1 . C
C17 0.4255(2) 0.36406(14) 0.08048(7) 0.0336(3) Uani d . 1 . C
C18 0.5170(2) 0.4764(2) 0.12771(10) 0.0491(4) Uani d . 1 . C
H4O 0.351(2) 0.506(2) 0.0132(9) 0.059(5) Uiso d . 1 . H
H1A -0.032(3) 0.536(3) 0.0873(12) 0.095(8) Uiso d . 1 . H
H1B 0.012(3) 0.398(2) 0.0456(13) 0.102(8) Uiso d . 1 . H
H1C -0.098(4) 0.397(3) 0.1104(15) 0.126(10) Uiso d . 1 . H
H2A -0.099(2) 0.046(2) 0.2159(10) 0.072(6) Uiso d . 1 . H
H2B -0.143(3) 0.165(2) 0.2656(11) 0.080(7) Uiso d . 1 . H
H2C 0.029(4) 0.086(3) 0.2853(14) 0.116(9) Uiso d . 1 . H
H5 0.163(2) -0.0179(17) 0.2119(8) 0.052(5) Uiso d . 1 . H
H9A 0.3646(18) -0.1740(16) 0.1956(8) 0.046(4) Uiso d . 1 . H
H9B 0.369(2) -0.1729(17) 0.1134(9) 0.058(5) Uiso d . 1 . H
H10A 0.632(2) -0.0650(18) 0.2186(9) 0.057(5) Uiso d . 1 . H
H10B 0.6196(19) -0.2286(19) 0.1884(8) 0.055(5) Uiso d . 1 . H
H13A 0.764(2) -0.272(2) 0.0961(9) 0.069(6) Uiso d . 1 . H
H13B 0.882(3) -0.185(2) 0.1495(11) 0.082(7) Uiso d . 1 . H
H14A 0.837(2) -0.158(2) 0.0083(11) 0.077(6) Uiso d . 1 . H
H14B 0.977(3) -0.098(2) 0.0592(10) 0.077(6) Uiso d . 1 . H
H15A 0.853(2) 0.110(2) 0.0583(10) 0.072(6) Uiso d . 1 . H
H15B 0.736(2) 0.0553(18) -0.0055(10) 0.065(5) Uiso d . 1 . H
H18A 0.581(2) 0.5357(19) 0.1011(9) 0.063(5) Uiso d . 1 . H
H18B 0.445(2) 0.5304(18) 0.1480(9) 0.058(5) Uiso d . 1 . H
H18C 0.596(2) 0.4295(19) 0.1677(10) 0.070(6) Uiso d . 1 . H
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
O1 C3 . 1.379(2) ?
O1 C1 . 1.436(2) ?
O2 C4 . 1.370(2) ?
O2 C2 . 1.413(2) ?
O3 C16 . 1.237(2) ?
O4 C17 . 1.421(2) ?
N C11 . 1.340(2) ?
N C10 . 1.458(2) ?
N C13 . 1.461(2) ?
C3 C8 . 1.369(2) ?
C3 C4 . 1.403(2) ?
C4 C5 . 1.386(2) ?
C5 C6 . 1.398(2) ?
C6 C7 . 1.393(2) ?
C6 C9 . 1.508(2) ?
C7 C8 . 1.407(2) ?
C7 C12 . 1.469(2) ?
C8 C17 . 1.511(2) ?
C9 C10 . 1.520(2) ?
C11 C12 . 1.383(2) ?
C11 C15 . 1.498(2) ?
C12 C16 . 1.444(2) ?
C13 C14 . 1.498(3) ?
C14 C15 . 1.517(2) ?
C16 C17 . 1.542(2) ?
C17 C18 . 1.528(2) ?