#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012704.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_2012704
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o305
_journal_page_last  o310
_publ_section_title
;
The molecular and supramolecular structures of four
1,5,6,10b-tetrahydropyrazolo[1,5-c]quinazolines
;
loop_
_publ_author_name
  'Low, John Nicolson'
  'Cobo, Justo'
  'Nogueras, Manuel'
  'S\'anchez, Adolfo'
  'Torres, Harlen'
  'Insuasty, Braulio'
_chemical_formula_moiety  'C22 H18 Br N3'
_chemical_formula_sum  'C22 H18 Br N3'
_chemical_formula_weight  404.30
_chemical_melting_point  536
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P_1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.5110(2)
_cell_length_b  10.7015(3)
_cell_length_c  11.0357(3)
_cell_angle_alpha  110.036(2)
_cell_angle_beta  92.1613(15)
_cell_angle_gamma  110.3276(10)
_cell_volume  871.37(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  120.0(10)
_exptl_crystal_density_diffrn  1.541
_diffrn_ambient_temperature  120.0(10)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 -0.0934(3) 0.3248(2) 0.0737(2) 0.0196(5) Uani d . 1 . . C
  C2 -0.1889(3) 0.2714(2) 0.1704(2) 0.0158(4) Uani d . 1 . . C
  C21 -0.2816(3) 0.1186(2) 0.1466(2) 0.0173(5) Uani d . 1 . . C
  C22 -0.2733(3) 0.0127(2) 0.0335(2) 0.0218(5) Uani d . 1 . . C
  C23 -0.3613(3) -0.1332(3) 0.0093(2) 0.0255(5) Uani d . 1 . . C
  C24 -0.4549(3) -0.1728(3) 0.0995(2) 0.0252(5) Uani d . 1 . . C
  C25 -0.4656(3) -0.0681(3) 0.2114(3) 0.0268(5) Uani d . 1 . . C
  C26 -0.3812(3) 0.0767(3) 0.2346(2) 0.0223(5) Uani d . 1 . . C
  N3 -0.1874(2) 0.37453(19) 0.27450(18) 0.0165(4) Uani d . 1 . . N
  N4 -0.1042(2) 0.50691(19) 0.25962(17) 0.0150(4) Uani d . 1 . . N
  C5 -0.0151(3) 0.6246(2) 0.3854(2) 0.0156(4) Uani d . 1 . . C
  C51 0.0352(3) 0.7676(2) 0.3661(2) 0.0164(4) Uani d . 1 . . C
  C52 -0.0686(3) 0.7859(2) 0.2782(2) 0.0230(5) Uani d . 1 . . C
  C53 -0.0243(3) 0.9169(3) 0.2625(2) 0.0242(5) Uani d . 1 . . C
  C54 0.1236(3) 1.0297(2) 0.3372(2) 0.0200(5) Uani d . 1 . . C
  Br54 0.18587(3) 1.20894(2) 0.31532(2) 0.02693(10) Uani d . 1 . . Br
  C55 0.2251(3) 1.0155(3) 0.4269(2) 0.0266(5) Uani d . 1 . . C
  C56 0.1808(3) 0.8840(3) 0.4400(2) 0.0244(5) Uani d . 1 . . C
  N6 0.1274(2) 0.6049(2) 0.43881(18) 0.0182(4) Uani d . 1 . . N
  C6a 0.2379(3) 0.5701(2) 0.3575(2) 0.0162(4) Uani d . 1 . . C
  C7 0.4000(3) 0.5874(2) 0.4103(2) 0.0202(5) Uani d . 1 . . C
  C8 0.5106(3) 0.5531(2) 0.3276(3) 0.0242(5) Uani d . 1 . . C
  C9 0.4627(3) 0.5023(2) 0.1932(3) 0.0254(5) Uani d . 1 . . C
  C10 0.3009(3) 0.4823(2) 0.1408(2) 0.0215(5) Uani d . 1 . . C
  C10a 0.1860(3) 0.5139(2) 0.2207(2) 0.0168(4) Uani d . 1 . . C
  C10b 0.0071(3) 0.4842(2) 0.1601(2) 0.0159(4) Uani d . 1 . . C
  H1A -0.1723 0.3136 -0.0010 0.024 Uiso calc R 1 . . H
  H1B -0.0167 0.2744 0.0404 0.024 Uiso calc R 1 . . H
  H22 -0.2073 0.0397 -0.0275 0.026 Uiso calc R 1 . . H
  H23 -0.3570 -0.2050 -0.0688 0.031 Uiso calc R 1 . . H
  H24 -0.5118 -0.2718 0.0846 0.030 Uiso calc R 1 . . H
  H25 -0.5311 -0.0957 0.2725 0.032 Uiso calc R 1 . . H
  H26 -0.3911 0.1479 0.3107 0.027 Uiso calc R 1 . . H
  H5 -0.0968 0.6236 0.4482 0.019 Uiso calc R 1 . . H
  H52 -0.1710 0.7080 0.2283 0.028 Uiso calc R 1 . . H
  H53 -0.0945 0.9284 0.2015 0.029 Uiso calc R 1 . . H
  H55 0.3247 1.0950 0.4795 0.032 Uiso calc R 1 . . H
  H56 0.2521 0.8737 0.5011 0.029 Uiso calc R 1 . . H
  H6 0.1532 0.6314 0.5242 0.022 Uiso d R 1 . . H
  H7 0.4342 0.6226 0.5026 0.024 Uiso calc R 1 . . H
  H8 0.6202 0.5648 0.3637 0.029 Uiso calc R 1 . . H
  H9 0.5398 0.4811 0.1371 0.030 Uiso calc R 1 . . H
  H10 0.2678 0.4463 0.0483 0.026 Uiso calc R 1 . . H
  H10B 0.0117 0.5456 0.1084 0.019 Uiso calc R 1 . . 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 0.0227(12) 0.0171(11) 0.0136(11) 0.0017(9) 0.0027(9) 0.0055(9)
  C2 0.0166(11) 0.0152(11) 0.0148(11) 0.0048(9) 0.0008(8) 0.0065(9)
  C21 0.0190(11) 0.0160(11) 0.0164(11) 0.0037(9) -0.0002(8) 0.0090(9)
  C22 0.0247(13) 0.0201(12) 0.0190(12) 0.0064(10) 0.0028(9) 0.0080(9)
  C23 0.0322(14) 0.0191(12) 0.0234(13) 0.0100(10) 0.0002(10) 0.0062(10)
  C24 0.0283(13) 0.0155(11) 0.0285(13) 0.0027(10) -0.0018(10) 0.0110(10)
  C25 0.0278(13) 0.0234(12) 0.0272(14) 0.0027(10) 0.0044(10) 0.0146(10)
  C26 0.0262(13) 0.0186(11) 0.0197(12) 0.0057(10) 0.0039(9) 0.0073(9)
  N3 0.0180(9) 0.0143(9) 0.0186(10) 0.0054(7) 0.0034(7) 0.0086(7)
  N4 0.0180(9) 0.0126(9) 0.0142(9) 0.0043(7) 0.0043(7) 0.0066(7)
  C5 0.0172(11) 0.0151(10) 0.0148(11) 0.0068(9) 0.0043(8) 0.0052(8)
  C51 0.0188(11) 0.0164(11) 0.0164(11) 0.0087(9) 0.0068(8) 0.0066(9)
  C52 0.0193(12) 0.0175(11) 0.0283(13) 0.0038(9) -0.0006(9) 0.0080(10)
  C53 0.0254(13) 0.0215(12) 0.0299(14) 0.0102(10) 0.0024(10) 0.0139(10)
  C54 0.0276(13) 0.0150(11) 0.0205(12) 0.0099(9) 0.0104(9) 0.0078(9)
  Br54 0.03910(17) 0.01496(14) 0.02808(17) 0.00948(11) 0.00988(11) 0.01025(10)
  C55 0.0288(13) 0.0170(12) 0.0271(13) 0.0042(10) -0.0029(10) 0.0059(10)
  C56 0.0284(13) 0.0190(12) 0.0219(12) 0.0067(10) -0.0031(10) 0.0064(10)
  N6 0.0224(10) 0.0219(10) 0.0127(9) 0.0104(8) 0.0029(7) 0.0075(8)
  C6a 0.0193(11) 0.0106(10) 0.0202(12) 0.0050(8) 0.0042(9) 0.0082(8)
  C7 0.0225(12) 0.0152(11) 0.0224(12) 0.0052(9) 0.0013(9) 0.0091(9)
  C8 0.0169(12) 0.0189(12) 0.0381(15) 0.0069(9) 0.0047(10) 0.0123(10)
  C9 0.0220(12) 0.0183(12) 0.0359(15) 0.0084(10) 0.0145(10) 0.0087(10)
  C10 0.0275(13) 0.0129(10) 0.0219(12) 0.0055(9) 0.0095(9) 0.0058(9)
  C10a 0.0209(11) 0.0109(10) 0.0191(11) 0.0043(9) 0.0061(9) 0.0078(8)
  C10b 0.0211(11) 0.0150(10) 0.0132(11) 0.0063(9) 0.0061(8) 0.0075(8)
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 C2 . 1.511(3) y
  C1 C10b . 1.537(3) y
  C1 H1A . 0.9900 no
  C1 H1B . 0.9900 no
  C2 N3 . 1.288(3) y
  C2 C21 . 1.469(3) no
  C21 C22 . 1.393(3) no
  C21 C26 . 1.400(3) no
  C22 C23 . 1.399(3) no
  C22 H22 . 0.9500 no
  C23 C24 . 1.385(4) no
  C23 H23 . 0.9500 no
  C24 C25 . 1.386(4) no
  C24 H24 . 0.9500 no
  C25 C26 . 1.388(3) no
  C25 H25 . 0.9500 no
  C26 H26 . 0.9500 no
  N3 N4 . 1.416(2) y
  N4 C5 . 1.465(3) y
  N4 C10b . 1.490(3) y
  C5 N6 . 1.440(3) y
  C5 C51 . 1.531(3) no
  C5 H5 . 1.0000 no
  C51 C56 . 1.382(3) no
  C51 C52 . 1.396(3) no
  C52 C53 . 1.393(3) no
  C52 H52 . 0.9500 no
  C53 C54 . 1.380(3) no
  C53 H53 . 0.9500 no
  C54 C55 . 1.370(3) no
  C54 Br54 . 1.908(2) no
  C55 C56 . 1.385(3) no
  C55 H55 . 0.9500 no
  C56 H56 . 0.9500 no
  N6 C6a . 1.380(3) y
  N6 H6 . 0.8800 no
  C6a C7 . 1.402(3) y
  C6a C10a . 1.407(3) y
  C7 C8 . 1.389(3) y
  C7 H7 . 0.9500 no
  C8 C9 . 1.382(4) y
  C8 H8 . 0.9500 no
  C9 C10 . 1.388(4) y
  C9 H9 . 0.9500 no
  C10 C10a . 1.392(3) y
  C10 H10 . 0.9500 no
  C10a C10b . 1.519(3) y
  C10b H10B . 1.0000 no
_cod_database_code 2012704