#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005893.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_2005893
_publ_section_title
;
5-(4-Fluorophenyl)-1,8-dimethyl-2-(p-toluoylaminomethyl)-2,3-dihydro-
1H-1,4-benzodiazepine Monohydrate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              95
_journal_page_last               97
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C26 H26 F1 N3 O1, H2 O1'
_chemical_formula_sum            'C26 H28 F N3 O2'
_chemical_formula_weight         433.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.236(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6293(6)
_cell_length_b                   10.364(1)
_cell_length_c                   33.859(2)
_cell_measurement_temperature    293
_cell_volume                     4706.5(5)
_exptl_crystal_density_diffrn    1.224
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C26 H28 N3 O2 F1'
_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               2005893
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X,-Y,-Z
1/2-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1A .8237(3) .1517(5) .3396(1) .057(2)
C2A .8589(4) .0719(5) .3090(2) .056(2)
C3A .9139(4) -.0472(6) .3261(2) .061(2)
N4A 1.0132(3) -.0207(5) .3487(1) .059(2)
C5A 1.0160(4) .0308(5) .3837(2) .053(2)
C5AA .9283(4) .0653(5) .4014(2) .053(2)
C6A .9363(4) .0472(6) .4432(2) .061(2)
C7A .8614(4) .0773(6) .4633(2) .065(2)
C8A .7753(4) .1342(5) .4438(2) .054(2)
C8MA .6931(5) .1693(7) .4654(2) .079(3)
C9A .7646(4) .1535(5) .4029(2) .052(2)
C9AA .8394(4) .1203(5) .3806(1) .048(2)
C10A .7361(4) .2291(6) .3233(2) .076(3)
C11A .9204(4) .1572(6) .2858(2) .061(2)
N12A .9535(3) .0902(5) .2528(1) .064(2)
C13A .8925(4) .0692(6) .2175(2) .055(2)
O14A .8054(3) .1058(4) .2115(1) .071(2)
C15A .9370(4) -.0016(5) .1867(1) .050(2)
C16A .8905(4) .0097(6) .1472(2) .061(2)
C17A .9299(5) -.0491(6) .1168(2) .069(2)
C18A 1.0161(5) -.1220(6) .1255(2) .065(2)
C19A 1.0614(4) -.1352(6) .1650(2) .066(2)
C20A 1.0228(4) -.0756(6) .1954(2) .065(2)
C21A 1.0607(5) -.1852(6) .0922(2) .090(3)
C1'A 1.1184(4) .0501(5) .4078(2) .054(2)
C2'A 1.1911(4) -.0420(6) .4058(2) .059(2)
C3'A 1.2860(4) -.0284(6) .4282(2) .065(2)
C4'A 1.3064(4) .0769(6) .4521(2) .063(2)
F4'A 1.3994(2) .0893(4) .4741(1) .089(1)
C5'A 1.2381(4) .1712(6) .4543(2) .070(2)
C6'A 1.1425(4) .1568(6) .4324(2) .066(2)
N1B 1.2520(3) .6483(4) .3380(1) .058(2)
C2B 1.1903(4) .5692(5) .3071(1) .053(2)
C3B 1.1482(4) .4494(6) .3240(2) .059(2)
N4B 1.0687(3) .4779(4) .3462(1) .058(2)
C5B 1.0969(4) .5274(5) .3813(2) .052(2)
C5AB 1.2003(4) .5611(5) .3996(1) .047(2)
C6B 1.2281(4) .5382(5) .4408(1) .056(2)
C7B 1.3207(4) .5701(5) .4618(2) .059(2)
C8B 1.3888(4) .6303(5) .4428(2) .055(2)
C8MB 1.4893(4) .6693(7) .4648(2) .079(3)
C9B 1.3645(4) .6508(5) .4016(1) .051(2)
C9AB 1.2720(3) .6174(5) .3789(1) .046(2)
C10B 1.3249(4) .7268(6) .3219(2) .074(2)
C11B 1.1088(4) .6545(6) .2839(2) .060(2)
N12B 1.0473(3) .5881(4) .2504(1) .060(2)
C13B 1.0788(4) .5640(5) .2159(2) .055(2)
O14B 1.1623(3) .5992(4) .2104(1) .069(2)
C15B 1.0072(4) .4933(5) .1843(1) .050(2)
C16B 1.0219(4) .5063(6) .1451(2) .060(2)
C17B .9569(5) .4478(6) .1141(2) .068(2)
C18B .8772(5) .3785(6) .1214(2) .068(3)
C19B .8637(4) .3641(6) .1606(2) .067(2)
C20B .9283(4) .4224(6) .1922(2) .061(2)
C21B .8032(5) .3155(6) .0881(2) .090(3)
C1'B 1.0172(4) .5478(5) .4057(2) .053(2)
C2'B .9423(4) .4589(6) .4044(2) .065(2)
C3'B .8686(4) .4740(7) .4279(2) .072(2)
C4'B .8735(5) .5808(7) .4521(2) .071(3)
F4'B .8002(3) .5933(4) .4744(1) .098(2)
C5'B .9438(5) .6710(7) .4535(2) .077(3)
C6'B 1.0172(4) .6551(6) .4304(2) .071(2)
O1W .8842(3) .5053(5) .2876(1) .092(2)
O2W 1.1473(3) .0041(5) .2904(1) .095(2)
H2A .7999(4) .0433(5) .2901(2) .069
H3A1 .8750(4) -.0902(6) .3436(2) .076
H3A2 .9197(4) -.1059(6) .3043(2) .076
H6A .9952(4) .0133(6) .4575(2) .077
H7A .8687(4) .0592(6) .4906(2) .081
H8M1 .7200(6) .187(4) .4930(3) .118
H8M2 .647(2) .099(2) .464(1) .118
H8M3 .659(2) .244(2) .4532(8) .118
H9A .7057(4) .1899(5) .3895(2) .065
H10A .733(2) .240(3) .2950(3) .114
H10B .741(1) .312(1) .3361(9) .114
H10C .6771(5) .186(2) .328(1) .114
H11A .8806(4) .2313(6) .2752(2) .076
H11B .9783(4) .1889(6) .3041(2) .076
H12A 1.0140(3) .0631(5) .2559(1) .080
H16A .8320(4) .0574(6) .1409(2) .077
H17A .8982(5) -.0395(6) .0903(2) .086
H19A 1.1188(4) -.1850(6) .1713(2) .082
H20A 1.0547(4) -.0852(6) .2219(2) .081
H21A 1.033(3) -.270(2) .087(1) .135
H21B 1.1317(6) -.191(4) .1002(6) .135
H21C 1.045(3) -.134(2) .0682(4) .135
H2'A 1.1760(4) -.1136(6) .3893(2) .074
H3'A 1.3348(4) -.0902(6) .4269(2) .082
H5'A 1.2551(4) .2438(6) .4702(2) .088
H6'A 1.0944(4) .2191(6) .4341(2) .082
H2B 1.2328(4) .5405(5) .2883(1) .067
H3B1 1.1229(4) .3913(6) .3021(2) .074
H3B2 1.2017(4) .4053(6) .3416(2) .074
H6B 1.1822(4) .4999(5) .4545(1) .071
H7B 1.3373(4) .5508(5) .4891(2) .074
H8M4 1.529(1) .5936(7) .472(1) .118
H8M5 1.4821(5) .716(3) .4886(7) .118
H8M6 1.521(1) .723(3) .4479(5) .118
H9B 1.4119(4) .6883(5) .3885(1) .064
H10D 1.302(1) .740(3) .2937(3) .112
H10E 1.3880(9) .683(2) .326(1) .112
H10F 1.332(2) .809(2) .3354(8) .112
H11C 1.0665(4) .6854(6) .3021(2) .075
H11D 1.1394(4) .7291(6) .2737(2) .075
H12B .9884(3) .5635(4) .2530(1) .075
H16B 1.0755(4) .5543(6) .1395(2) .074
H17B .9680(5) .4560(6) .0879(2) .085
H19B .8107(4) .3149(6) .1661(2) .084
H20B .9177(4) .4131(6) .2185(2) .076
H21D .7366(5) .330(4) .0927(8) .136
H21E .816(2) .2245(9) .0877(9) .136
H21F .810(2) .352(3) .0627(2) .136
H2'B .9406(4) .3874(6) .3877(2) .081
H3'B .8178(4) .4137(7) .4271(2) .090
H5'B .9436(5) .7434(7) .4697(2) .096
H6'B 1.0671(4) .7168(6) .4315(2) .089
H1WA .8206(3) .5804(5) .2886(1) .115
H1WB .9274(3) .5007(5) .3216(1) .115
H2WA 1.2148(3) .0605(5) .2951(1) .119
H2WB 1.1143(3) .0010(5) .3165(1) .119