data_2012705
_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 Cl N3'
_chemical_formula_sum  'C22 H18 Cl N3'
_chemical_formula_weight  359.84
_chemical_melting_point  507
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  21.2115(3)
_cell_length_b  11.1385(2)
_cell_length_c  17.5948(4)
_cell_angle_alpha  90
_cell_angle_beta  122.4270(10)
_cell_angle_gamma  90
_cell_volume  3508.84(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  120.0(10)
_exptl_crystal_density_diffrn  1.362
_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 0.77274(9) 0.01251(14) 0.32135(11) 0.0190(3) Uani d . 1 . . C
  C2 0.77913(8) -0.00754(13) 0.41001(11) 0.0162(3) Uani d . 1 . . C
  C21 0.82236(8) -0.10520(14) 0.47191(11) 0.0178(3) Uani d . 1 . . C
  C22 0.86868(9) -0.17558(15) 0.45584(12) 0.0222(4) Uani d . 1 . . C
  C23 0.90480(9) -0.27575(15) 0.50815(12) 0.0233(4) Uani d . 1 . . C
  C24 0.89436(9) -0.30657(15) 0.57673(11) 0.0213(3) Uani d . 1 . . C
  Cl24 0.93393(2) -0.43768(4) 0.63743(3) 0.02595(14) Uani d . 1 . . Cl
  C25 0.85056(10) -0.23629(16) 0.59595(12) 0.0248(4) Uani d . 1 . . C
  C26 0.81529(10) -0.13634(15) 0.54418(12) 0.0233(4) Uani d . 1 . . C
  N3 0.73520(7) 0.06174(11) 0.42018(9) 0.0172(3) Uani d . 1 . . N
  N4 0.69178(7) 0.12878(12) 0.34064(9) 0.0167(3) Uani d . 1 . . N
  C5 0.66763(9) 0.24480(14) 0.35434(11) 0.0173(3) Uani d . 1 . . C
  C51 0.60380(8) 0.29047(15) 0.26276(11) 0.0184(3) Uani d . 1 . . C
  C52 0.55424(9) 0.21002(16) 0.19710(12) 0.0224(4) Uani d . 1 . . C
  C53 0.49483(9) 0.25135(17) 0.11479(12) 0.0267(4) Uani d . 1 . . C
  C54 0.48380(10) 0.37354(18) 0.09770(13) 0.0308(4) Uani d . 1 . . C
  C55 0.53205(10) 0.45374(18) 0.16297(14) 0.0308(4) Uani d . 1 . . C
  C56 0.59190(9) 0.41280(16) 0.24502(12) 0.0241(4) Uani d . 1 . . C
  N6 0.72870(7) 0.32985(12) 0.39952(9) 0.0196(3) Uani d . 1 . . N
  C6a 0.78374(8) 0.32935(14) 0.37973(10) 0.0163(3) Uani d . 1 . . C
  C7 0.83771(9) 0.42042(15) 0.41312(11) 0.0209(3) Uani d . 1 . . C
  C8 0.89153(9) 0.42294(16) 0.39114(12) 0.0245(4) Uani d . 1 . . C
  C9 0.89286(9) 0.33560(16) 0.33574(13) 0.0259(4) Uani d . 1 . . C
  C10 0.84045(9) 0.24437(15) 0.30419(11) 0.0212(3) Uani d . 1 . . C
  C10a 0.78591(8) 0.23873(14) 0.32564(10) 0.0163(3) Uani d . 1 . . C
  C10b 0.73224(8) 0.13351(14) 0.29347(11) 0.0170(3) Uani d . 1 . . C
  H1A 0.7430 -0.0513 0.2773 0.023 Uiso calc R 1 . . H
  H1B 0.8224 0.0174 0.3290 0.023 Uiso calc R 1 . . H
  H22 0.8755 -0.1544 0.4084 0.027 Uiso calc R 1 . . H
  H23 0.9364 -0.3227 0.4970 0.028 Uiso calc R 1 . . H
  H25 0.8450 -0.2569 0.6444 0.030 Uiso calc R 1 . . H
  H26 0.7857 -0.0878 0.5577 0.028 Uiso calc R 1 . . H
  H5 0.6472 0.2319 0.3934 0.021 Uiso calc R 1 . . H
  H52 0.5610 0.1262 0.2086 0.027 Uiso calc R 1 . . H
  H53 0.4617 0.1956 0.0702 0.032 Uiso calc R 1 . . H
  H54 0.4434 0.4018 0.0415 0.037 Uiso calc R 1 . . H
  H55 0.5244 0.5376 0.1518 0.037 Uiso calc R 1 . . H
  H56 0.6249 0.4689 0.2893 0.029 Uiso calc R 1 . . H
  H6 0.7391 0.3624 0.4506 0.023 Uiso d R 1 . . H
  H7 0.8375 0.4809 0.4511 0.025 Uiso calc R 1 . . H
  H8 0.9279 0.4851 0.4143 0.029 Uiso calc R 1 . . H
  H9 0.9291 0.3384 0.3198 0.031 Uiso calc R 1 . . H
  H10 0.8416 0.1839 0.2669 0.025 Uiso calc R 1 . . H
  H10B 0.6964 0.1371 0.2268 0.020 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 0.0210(8) 0.0177(8) 0.0219(8) 0.0003(6) 0.0139(7) -0.0006(6)
  C2 0.0154(7) 0.0152(7) 0.0197(8) -0.0050(6) 0.0105(6) -0.0032(6)
  C21 0.0158(7) 0.0176(8) 0.0191(8) -0.0041(6) 0.0088(6) -0.0028(6)
  C22 0.0229(8) 0.0228(8) 0.0263(9) 0.0001(6) 0.0167(7) 0.0023(7)
  C23 0.0207(8) 0.0236(8) 0.0285(9) 0.0025(6) 0.0150(7) 0.0023(7)
  C24 0.0153(7) 0.0246(8) 0.0193(8) -0.0036(6) 0.0062(7) 0.0019(7)
  Cl24 0.0197(2) 0.0276(3) 0.0255(2) 0.00038(15) 0.00878(18) 0.00796(16)
  C25 0.0266(9) 0.0304(9) 0.0197(8) -0.0014(7) 0.0139(7) 0.0018(7)
  C26 0.0260(9) 0.0246(8) 0.0237(9) 0.0006(7) 0.0162(7) -0.0025(7)
  N3 0.0160(6) 0.0177(7) 0.0185(7) -0.0026(5) 0.0096(6) 0.0003(5)
  N4 0.0167(6) 0.0182(7) 0.0187(7) -0.0007(5) 0.0119(6) 0.0002(5)
  C5 0.0171(7) 0.0188(8) 0.0214(8) -0.0021(6) 0.0139(7) -0.0035(6)
  C51 0.0144(7) 0.0233(8) 0.0228(8) -0.0003(6) 0.0135(7) -0.0020(7)
  C52 0.0172(8) 0.0260(9) 0.0273(9) -0.0028(6) 0.0142(7) -0.0039(7)
  C53 0.0159(8) 0.0403(10) 0.0242(9) -0.0018(7) 0.0109(7) -0.0049(8)
  C54 0.0176(8) 0.0449(11) 0.0282(10) 0.0073(8) 0.0112(7) 0.0053(9)
  C55 0.0265(9) 0.0296(10) 0.0352(11) 0.0073(7) 0.0159(8) 0.0065(8)
  C56 0.0207(8) 0.0248(9) 0.0279(9) 0.0006(7) 0.0138(7) -0.0015(7)
  N6 0.0186(7) 0.0229(7) 0.0197(7) -0.0037(5) 0.0119(6) -0.0072(6)
  C6a 0.0141(7) 0.0174(7) 0.0158(7) 0.0011(6) 0.0070(6) 0.0017(6)
  C7 0.0186(8) 0.0195(8) 0.0190(8) -0.0021(6) 0.0063(7) -0.0002(6)
  C8 0.0164(8) 0.0248(9) 0.0263(9) -0.0053(6) 0.0075(7) 0.0048(7)
  C9 0.0175(8) 0.0315(9) 0.0326(10) 0.0004(7) 0.0161(7) 0.0078(8)
  C10 0.0220(8) 0.0221(8) 0.0252(9) 0.0022(6) 0.0165(7) 0.0029(7)
  C10a 0.0141(7) 0.0182(8) 0.0162(7) 0.0004(6) 0.0080(6) 0.0026(6)
  C10b 0.0179(7) 0.0185(8) 0.0184(8) -0.0004(6) 0.0124(7) -0.0016(6)
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 . 1.508(2) y
  C1 C10b . 1.531(2) y
  C1 H1A . 0.9900 no
  C1 H1B . 0.9900 no
  C2 N3 . 1.294(2) y
  C2 C21 . 1.463(2) no
  C21 C22 . 1.399(2) no
  C21 C26 . 1.401(2) no
  C22 C23 . 1.387(2) no
  C22 H22 . 0.9500 no
  C23 C24 . 1.382(2) no
  C23 H23 . 0.9500 no
  C24 C25 . 1.388(2) no
  C24 Cl24 . 1.7367(17) no
  C25 C26 . 1.378(2) no
  C25 H25 . 0.9500 no
  C26 H26 . 0.9500 no
  N3 N4 . 1.4079(19) y
  N4 C5 . 1.457(2) y
  N4 C10b . 1.4804(18) y
  C5 N6 . 1.450(2) y
  C5 C51 . 1.533(2) no
  C5 H5 . 1.0000 no
  C51 C56 . 1.390(2) no
  C51 C52 . 1.393(2) no
  C52 C53 . 1.393(2) no
  C52 H52 . 0.9500 no
  C53 C54 . 1.386(3) no
  C53 H53 . 0.9500 no
  C54 C55 . 1.380(3) no
  C54 H54 . 0.9500 no
  C55 C56 . 1.392(3) no
  C55 H55 . 0.9500 no
  C56 H56 . 0.9500 no
  N6 C6a . 1.3857(19) y
  N6 H6 . 0.8800 no
  C6a C7 . 1.401(2) y
  C6a C10a . 1.405(2) y
  C7 C8 . 1.388(2) y
  C7 H7 . 0.9500 no
  C8 C9 . 1.388(3) y
  C8 H8 . 0.9500 no
  C9 C10 . 1.384(2) y
  C9 H9 . 0.9500 no
  C10 C10a . 1.398(2) y
  C10 H10 . 0.9500 no
  C10a C10b . 1.516(2) y
  C10b H10B . 1.0000 no