#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008950.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_2008950
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Domperidone maleate
;
loop_
_publ_author_name
  'Vyas, K.'
  'Moses Babu, J.'
  'Om Reddy, G.'
_chemical_formula_moiety  'C22 H25 Cl1 N5 O2 1+, C4 H3 O4 1-, 2.5H2 O1'
_chemical_formula_sum  'C26 H33 Cl N5 O8.50'
_chemical_formula_iupac  'C22 H25 Cl1 N5 O2 1+, C4 H3 O4 1-, 2.5H2 O1'
_chemical_formula_weight  587.03
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  6.676(5)
_cell_length_b  24.324(7)
_cell_length_c  17.660(10)
_cell_angle_alpha  90
_cell_angle_beta  95.87(6)
_cell_angle_gamma  90
_cell_volume  2853(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298.2
_exptl_crystal_density_diffrn  1.367
_diffrn_ambient_temperature  298.2
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Cl1 0.2367(2) -0.08175(5) 1.03494(5) 0.1011(3) Uani d ? . 1.000
  O1 0.9069(3) -0.03996(8) 0.73170(10)
  0.0698(6) Uani d ? . 1.000
  O2 0.4661(3) 0.34519(8) 0.62630(10)
  0.0713(6) Uani d ? . 1.000
  O3 0.1656(3) 0.14600(10)
  0.78870(10)
  0.0823(7) Uani d ? . 1.000
  O4 0.3633(4) 0.21550(10)
  0.82380(10)
  0.0877(8) Uani d ? . 1.000
  O5 0.2173(4) 0.31220(10)
  1.01380(10)
  0.0957(9) Uani d ? . 1.000
  O6 0.3894(4) 0.28630(10)
  0.92180(10)
  0.0832(8) Uani d ? . 1.000
  O7 0.0948(6) -0.08360(10)
  0.4753(2) 0.1410(10)
  Uani d ? . 1.000
  O8 0.8404(8) -0.0318(2) 0.5705(2) 0.181(2) Uani d ? . 1.000
  O9 0.439(2) -0.0175(6) 0.5046(8) 0.207(6) Uani d ? . 0.500
  N1 0.7580(4) -0.07170(10)
  0.83670(10)
  0.0617(7) Uani d ? . 1.000
  N2 0.6132(3) -0.00285(9) 0.77130(10)
  0.0575(6) Uani d ? . 1.000
  N3 0.4210(3) 0.14967(8) 0.67660(10)
  0.0518(6) Uani d ? . 1.000
  N4 0.1660(3) 0.30858(9) 0.65810(10)
  0.0639(7) Uani d ? . 1.000
  N5 0.3129(4) 0.37150(10)
  0.73360(10)
  0.0643(7) Uani d ? . 1.000
  C1 0.7743(4) -0.03880(10)
  0.7753(2) 0.0583(8) Uani d ? . 1.000
  C2 0.5905(4) -0.05790(10)
  0.8719(2) 0.0579(7) Uani d ? . 1.000
  C3 0.5145(5) -0.07950(10)
  0.9351(2) 0.0679(9) Uani d ? . 1.000
  C4 0.3412(5) -0.05540(10)
  0.9562(2) 0.0708(9) Uani d ? . 1.000
  C5 0.2485(5) -0.01150(10)
  0.9174(2) 0.0730(10)
  Uani d ? . 1.000
  C6 0.3268(5) 0.01030(10)
  0.8546(2) 0.0669(9) Uani d ? . 1.000
  C7 0.4979(4) -0.01350(10)
  0.8312(2) 0.0568(7) Uani d ? . 1.000
  C8 0.5995(4) 0.04400(10)
  0.7199(2) 0.0568(7) Uani d ? . 1.000
  C9 0.6571(4) 0.09620(10)
  0.7636(2) 0.0593(8) Uani d ? . 1.000
  C10 0.3938(4) 0.04860(10)
  0.6743(2) 0.0623(8) Uani d ? . 1.000
  C11 0.6328(4) 0.14670(10)
  0.7134(2) 0.0570(7) Uani d ? . 1.000
  C12 0.3763(4) 0.10080(10)
  0.6266(2) 0.0614(8) Uani d ? . 1.000
  C13 0.3837(4) 0.20340(10)
  0.6367(2) 0.0617(8) Uani d ? . 1.000
  C14 0.1637(5) 0.21270(10)
  0.6106(2) 0.0711(9) Uani d ? . 1.000
  C15 0.1239(5) 0.27330(10)
  0.5924(2) 0.0730(9) Uani d ? . 1.000
  C16 0.3301(4) 0.34280(10)
  0.6682(2) 0.0610(8) Uani d ? . 1.000
  C17 0.1391(4) 0.35670(10)
  0.7645(2) 0.0649(9) Uani d ? . 1.000
  C18 0.0551(6) 0.37360(10)
  0.8281(2) 0.0820(10)
  Uani d ? . 1.000
  C19 -0.1264(6) 0.3493(2) 0.8431(3) 0.0990(10)
  Uani d ? . 1.000
  C20 -0.2175(6) 0.3093(2) 0.7936(3) 0.102(2) Uani d ? . 1.000
  C21 -0.1333(5) 0.29270(10)
  0.7307(3) 0.0860(10)
  Uani d ? . 1.000
  C22 0.0459(4) 0.31620(10)
  0.7162(2) 0.0655(9) Uani d ? . 1.000
  C23 0.2188(5) 0.18390(10)
  0.8338(2) 0.0706(9) Uani d ? . 1.000
  C24 0.1102(6) 0.1910(2) 0.9009(2) 0.1040(10)
  Uani d ? . 1.000
  C25 0.1225(7) 0.2296(2) 0.9536(2) 0.108(2) Uani d ? . 1.000
  C26 0.2465(5) 0.2794(2) 0.9636(2) 0.0740(10)
  Uani d ? . 1.000
  H1 0.846(6) -0.1040(10)
  0.846(2) 0.100(10)
  Uiso d ? . 1.000
  H2 0.5764 -0.1091 0.9627 0.078 Uiso c ? . 1.000
  H3 0.1301 0.0038 0.9335 0.085 Uiso c ? . 1.000
  H4 0.2654 0.0406 0.8281 0.075 Uiso c ? . 1.000
  H5 0.6971 0.0385 0.6847 0.065 Uiso c ? . 1.000
  H6 0.5720 0.0997 0.8036 0.067 Uiso c ? . 1.000
  H7 0.7929 0.0935 0.7848 0.067 Uiso c ? . 1.000
  H8 0.2923 0.0486 0.7085 0.073 Uiso c ? . 1.000
  H9 0.3738 0.0175 0.6414 0.073 Uiso c ? . 1.000
  H10 0.6621 0.1785 0.7439 0.066 Uiso c ? . 1.000
  H11 0.7229 0.1445 0.6756 0.066 Uiso c ? . 1.000
  H12 0.2441 0.1036 0.6019 0.072 Uiso c ? . 1.000
  H13 0.4706 0.0993 0.5900 0.072 Uiso c ? . 1.000
  H14 0.328(4) 0.1490(10)
  0.717(2) 0.064(8) Uiso d ? . 1.000
  H15 0.4580 0.2042 0.5938 0.071 Uiso c ? . 1.000
  H16 0.4295 0.2323 0.6709 0.071 Uiso c ? . 1.000
  H17 0.0842 0.2015 0.6500 0.085 Uiso c ? . 1.000
  H18 0.1266 0.1913 0.5664 0.085 Uiso c ? . 1.000
  H19 -0.0140 0.2777 0.5738 0.086 Uiso c ? . 1.000
  H20 0.2065 0.2845 0.5549 0.086 Uiso c ? . 1.000
  H21 0.401(6) 0.3990(10)
  0.746(2) 0.100(10)
  Uiso d ? . 1.000
  H22 0.1201 0.4013 0.8608 0.093 Uiso c ? . 1.000
  H23 -0.1883 0.3597 0.8864 0.115 Uiso c ? . 1.000
  H24 -0.3410 0.2935 0.8037 0.117 Uiso c ? . 1.000
  H25 -0.1946 0.2652 0.6976 0.096 Uiso c ? . 1.000
  H26 0.0124 0.1629 0.9061 0.124 Uiso c ? . 1.000
  H27 0.0346 0.2242 0.9923 0.131 Uiso c ? . 1.000
  H28 0.409(8) 0.257(2) 0.886(3) 0.16(2) Uiso d ? . 1.000
  H29 0.1418 -0.1153 0.4896 0.145 Uiso c ? . 1.000
  H30 0.2085 -0.0650 0.4981 0.140 Uiso c ? . 1.000
  H31 0.8502 -0.0676 0.5627 0.145 Uiso c ? . 1.000
  H32 1.0010 -0.0281 0.6007 0.222 Uiso c ? . 1.000
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
  Cl1 0.1185(8) 0.1171(8) 0.0699(5) -0.0344(6) 0.0203(5) 0.0056(5)
  O1 0.0620(10)
  0.0690(10)
  0.0800(10)
  0.0130(10)
  0.0120(10)
  0.0120(10)
  O2 0.0670(10)
  0.0650(10)
  0.0810(10)
  -0.0090(10)
  0.0020(10)
  -0.0050(10)
  O3 0.0810(10)
  0.0810(10)
  0.087(2) -0.0110(10)
  0.0200(10)
  -0.0140(10)
  O4 0.086(2) 0.097(2) 0.086(2) -0.0230(10)
  0.0330(10)
  -0.0160(10)
  O5 0.098(2) 0.110(2) 0.080(2) 0.0050(10)
  0.0150(10)
  -0.0200(10)
  O6 0.080(2) 0.093(2) 0.0780(10)
  -0.0130(10)
  0.0170(10)
  -0.0100(10)
  O7 0.157(3) 0.109(2) 0.153(3) 0.001(2) -0.003(2) 0.008(2)
  O8 0.237(5) 0.192(4) 0.121(3) 0.036(4) 0.048(3) 0.030(3)
  O9 0.190(10)
  0.26(2) 0.180(8) -0.016(9) 0.044(9) -0.040(10)
  N1 0.0600(10)
  0.0540(10)
  0.070(2) 0.0030(10)
  0.0010(10)
  0.0090(10)
  N2 0.0540(10)
  0.0530(10)
  0.0660(10)
  0.0070(10)
  0.0070(10)
  0.0080(10)
  N3 0.0510(10)
  0.0480(10)
  0.0560(10)
  -0.0010(10)
  0.0030(10)
  0.0018(9)
  N4 0.0550(10)
  0.0490(10)
  0.084(2) -0.0050(10)
  -0.0100(10)
  0.0000(10)
  N5 0.0540(10)
  0.0610(10)
  0.076(2) -0.0070(10)
  -0.0020(10)
  -0.0030(10)
  C1 0.053(2) 0.0550(10)
  0.066(2) 0.0030(10)
  0.0030(10)
  0.0040(10)
  C2 0.059(2) 0.0510(10)
  0.062(2) -0.0050(10)
  -0.0020(10)
  0.0000(10)
  C3 0.079(2) 0.060(2) 0.062(2) -0.0120(10)
  -0.004(2) 0.0050(10)
  C4 0.075(2) 0.076(2) 0.061(2) -0.021(2) 0.006(2) -0.0020(10)
  C5 0.070(2) 0.077(2) 0.074(2) -0.007(2) 0.012(2) -0.009(2)
  C6 0.063(2) 0.067(2) 0.072(2) 0.0030(10)
  0.0090(10)
  0.0000(10)
  C7 0.057(2) 0.0520(10)
  0.061(2) -0.0010(10)
  0.0050(10)
  0.0000(10)
  C8 0.059(2) 0.0510(10)
  0.060(2) 0.0060(10)
  0.0070(10)
  0.0070(10)
  C9 0.0510(10)
  0.0590(10)
  0.067(2) -0.0010(10)
  -0.0010(10)
  0.0070(10)
  C10 0.069(2) 0.0510(10)
  0.064(2) 0.0010(10)
  -0.0070(10)
  -0.0040(10)
  C11 0.0500(10)
  0.0550(10)
  0.066(2) -0.0040(10)
  0.0020(10)
  0.0040(10)
  C12 0.070(2) 0.0540(10)
  0.058(2) 0.0040(10)
  -0.0030(10)
  -0.0040(10)
  C13 0.066(2) 0.0500(10)
  0.069(2) -0.0010(10)
  0.0040(10)
  0.0090(10)
  C14 0.073(2) 0.0500(10)
  0.085(2) -0.0020(10)
  -0.018(2) 0.0030(10)
  C15 0.074(2) 0.0510(10)
  0.087(2) 0.0000(10)
  -0.023(2) 0.0000(10)
  C16 0.053(2) 0.0540(10)
  0.074(2) -0.0020(10)
  -0.0050(10)
  0.0020(10)
  C17 0.055(2) 0.063(2) 0.076(2) 0.0020(10)
  0.0000(10)
  0.0100(10)
  C18 0.077(2) 0.081(2) 0.087(2) 0.007(2) 0.005(2) 0.010(2)
  C19 0.088(3) 0.105(3) 0.107(3) 0.024(2) 0.027(2) 0.028(2)
  C20 0.073(2) 0.091(3) 0.144(4) 0.001(2) 0.019(3) 0.034(3)
  C21 0.060(2) 0.073(2) 0.124(3) -0.006(2) 0.000(2) 0.019(2)
  C22 0.052(2) 0.0530(10)
  0.089(2) -0.0020(10)
  -0.007(2) 0.0110(10)
  C23 0.063(2) 0.075(2) 0.076(2) -0.002(2) 0.014(2) 0.001(2)
  C24 0.102(3) 0.113(3) 0.105(3) -0.042(2) 0.054(2) -0.025(2)
  C25 0.108(3) 0.123(3) 0.101(3) -0.035(3) 0.052(2) -0.030(3)
  C26 0.068(2) 0.093(2) 0.062(2) 0.002(2) 0.007(2) -0.001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl1 C4 . . 1.740(3) no
  O1 C1 . . 1.231(4) no
  O2 C16 . . 1.230(4) no
  O3 C23 . . 1.247(4) no
  O4 C23 . . 1.258(4) no
  O5 C26 . . 1.223(4) no
  O6 C26 . . 1.276(4) no
  O6 H28 . . 0.97(5) no
  O7 H29 . . 0.86 no
  O7 H30 . . 0.94 no
  O8 H31 . . 0.88 no
  O8 H32 . . 1.15 no
  O9 O9 . 3_656 1.20(2) no
  N1 C1 . . 1.360(4) no
  N1 C2 . . 1.375(4) no
  N1 H1 . . 0.98(4) no
  N2 C1 . . 1.383(4) no
  N2 C7 . . 1.395(4) no
  N2 C8 . . 1.454(3) no
  N3 C11 . . 1.495(3) no
  N3 C12 . . 1.493(3) no
  N3 C13 . . 1.495(3) no
  N3 H14 . . 0.99(3) no
  N4 C15 . . 1.447(4) no
  N4 C16 . . 1.373(4) no
  N4 C22 . . 1.378(4) no
  N5 C16 . . 1.365(4) no
  N5 C17 . . 1.379(4) no
  N5 H21 . . 0.91(4) no
  C2 C3 . . 1.377(4) no
  C2 C7 . . 1.405(4) no
  C3 C4 . . 1.381(5) no
  C3 H2 . . 0.94 no
  C4 C5 . . 1.383(5) no
  C5 C6 . . 1.380(4) no
  C5 H3 . . 0.94 no
  C6 C7 . . 1.382(4) no
  C6 H4 . . 0.94 no
  C8 C9 . . 1.515(4) no
  C8 C10 . . 1.523(4) no
  C8 H5 . . 0.95 no
  C9 C11 . . 1.515(4) no
  C9 H6 . . 0.95 no
  C9 H7 . . 0.95 no
  C10 C12 . . 1.521(4) no
  C10 H8 . . 0.95 no
  C10 H9 . . 0.96 no
  C11 H10 . . 0.95 no
  C11 H11 . . 0.94 no
  C12 H12 . . 0.95 no
  C12 H13 . . 0.95 no
  C13 C14 . . 1.511(4) no
  C13 H15 . . 0.95 no
  C13 H16 . . 0.96 no
  C14 C15 . . 1.527(4) no
  C14 H17 . . 0.96 no
  C14 H18 . . 0.95 no
  C15 H19 . . 0.95 no
  C15 H20 . . 0.94 no
  C17 C18 . . 1.369(5) no
  C17 C22 . . 1.406(4) no
  C18 C19 . . 1.397(5) no
  C18 H22 . . 0.96 no
  C19 C20 . . 1.404(6) no
  C19 H23 . . 0.94 no
  C20 C21 . . 1.357(6) no
  C20 H24 . . 0.94 no
  C21 C22 . . 1.374(5) no
  C21 H25 . . 0.95 no
  C23 C24 . . 1.461(5) no
  C24 C25 . . 1.320(5) no
  C24 H26 . . 0.96 no
  C25 C26 . . 1.468(5) no
  C25 H27 . . 0.95 no