data_2014688
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  o161
_journal_page_last  o164
_publ_section_title
;
Similar environments for the ClO~4~^-^, HSO~4~^-^ and H~2~PO~4~^-^ anions
offered by strychnine self-assemblies
;
loop_
_publ_author_name
  'Agata Bia\/lo\'nska'
  'Zbigniew Ciunik'
_chemical_formula_moiety  'C21 H23 N2 O2 +, Cl O4 -, H2 O'
_chemical_formula_sum  'C21 H25 Cl N2 O7'
_chemical_formula_iupac  'C21 H23 N2 O2 +, Cl O4 -, H2 O'
_chemical_formula_weight  452.88
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.8016(8)
_cell_length_b  7.6538(9)
_cell_length_c  16.5597(17)
_cell_angle_alpha  90.00
_cell_angle_beta  93.966(9)
_cell_angle_gamma  90.00
_cell_volume  986.44(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.525
_diffrn_ambient_temperature  100(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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1 1.0320(3) 0.9704(4) 0.21457(14) 0.0211(5) Uani d . 1 . . O
  O2 0.9146(3) 0.5133(3) 0.03046(16) 0.0256(6) Uani d . 1 . . O
  N1 0.7777(3) 0.5609(4) 0.14534(16) 0.0148(6) Uani d . 1 . . N
  N2 0.5137(4) 0.8238(4) 0.35552(17) 0.0176(6) Uani d . 1 . . N
  H22 0.4188 0.8176 0.3864 0.021 Uiso calc R 1 . . H
  C1 0.5933(5) 0.3442(5) 0.0637(2) 0.0203(7) Uani d . 1 . . C
  H1 0.6772 0.3173 0.0267 0.024 Uiso calc R 1 . . H
  C2 0.4300(5) 0.2668(5) 0.0573(2) 0.0219(7) Uani d . 1 . . C
  H2 0.4031 0.1860 0.0147 0.026 Uiso calc R 1 . . H
  C3 0.3072(5) 0.3041(5) 0.1108(2) 0.0235(8) Uani d . 1 . . C
  H3A 0.1972 0.2506 0.1043 0.028 Uiso calc R 1 . . H
  C4 0.3440(4) 0.4201(4) 0.1744(2) 0.0188(7) Uani d . 1 . . C
  H4 0.2611 0.4439 0.2124 0.023 Uiso calc R 1 . . H
  C5 0.5050(4) 0.5010(4) 0.18157(19) 0.0163(6) Uani d . 1 . . C
  C6 0.6268(4) 0.4621(4) 0.12664(19) 0.0167(6) Uani d . 1 . . C
  C7 0.5773(4) 0.6253(4) 0.2461(2) 0.0143(6) Uani d . 1 . . C
  C8 0.7456(4) 0.6905(4) 0.2096(2) 0.0138(6) Uani d . 1 . . C
  H8 0.8429 0.6889 0.2522 0.017 Uiso calc R 1 . . H
  C9 0.8976(4) 0.5985(4) 0.0919(2) 0.0183(7) Uani d . 1 . . C
  C10 1.0118(4) 0.7532(4) 0.1146(2) 0.0197(7) Uani d . 1 . . C
  H10A 1.0721 0.7878 0.0665 0.024 Uiso calc R 1 . . H
  H10B 1.1003 0.7149 0.1566 0.024 Uiso calc R 1 . . H
  C11 0.9205(4) 0.9167(4) 0.1466(2) 0.0168(7) Uani d . 1 . . C
  H11 0.9148 1.0103 0.1044 0.020 Uiso calc R 1 . . H
  C12 0.9844(5) 1.1313(5) 0.2512(2) 0.0238(8) Uani d . 1 . . C
  H12A 0.9300 1.2092 0.2092 0.029 Uiso calc R 1 . . H
  H12B 1.0889 1.1902 0.2752 0.029 Uiso calc R 1 . . H
  C13 0.8630(4) 1.1014(5) 0.3153(2) 0.0199(7) Uani d . 1 . . C
  H13 0.8996 1.1264 0.3700 0.024 Uiso calc R 1 . . H
  C14 0.7045(4) 1.0407(4) 0.2984(2) 0.0188(7) Uani d . 1 . . C
  C15 0.5841(4) 1.0065(4) 0.3624(2) 0.0198(7) Uani d . 1 . . C
  H15A 0.4882 1.0914 0.3573 0.024 Uiso calc R 1 . . H
  H15B 0.6450 1.0225 0.4164 0.024 Uiso calc R 1 . . H
  C16 0.6416(4) 0.6876(4) 0.3873(2) 0.0192(7) Uani d . 1 . . C
  H16A 0.6173 0.6511 0.4427 0.023 Uiso calc R 1 . . H
  H16B 0.7602 0.7339 0.3884 0.023 Uiso calc R 1 . . H
  C17 0.6191(4) 0.5352(4) 0.3289(2) 0.0182(7) Uani d . 1 . . C
  H17A 0.5238 0.4583 0.3431 0.022 Uiso calc R 1 . . H
  H17B 0.7258 0.4654 0.3284 0.022 Uiso calc R 1 . . H
  C18 0.7374(4) 0.8668(4) 0.16764(19) 0.0140(6) Uani d . 1 . . C
  H18 0.6710 0.8470 0.1146 0.017 Uiso calc R 1 . . H
  C19 0.6344(4) 1.0032(4) 0.2125(2) 0.0157(6) Uani d . 1 . . C
  H19 0.6309 1.1147 0.1810 0.019 Uiso calc R 1 . . H
  C20 0.4520(4) 0.9315(4) 0.2140(2) 0.0161(7) Uani d . 1 . . C
  H20A 0.3754 1.0218 0.2346 0.019 Uiso calc R 1 . . H
  H20B 0.4077 0.8993 0.1585 0.019 Uiso calc R 1 . . H
  C21 0.4548(4) 0.7722(4) 0.2683(2) 0.0162(6) Uani d . 1 . . C
  H21 0.3357 0.7237 0.2679 0.019 Uiso calc R 1 . . H
  Cl1 0.14780(12) 0.47191(15) 0.41366(6) 0.0361(3) Uani d D 1 . . Cl
  O3 0.0787(4) 0.5136(5) 0.33459(17) 0.0480(9) Uani d D 1 A . O
  O4 0.2722(6) 0.5986(6) 0.4434(3) 0.0331(11) Uani d PDU 0.673(7) A 1 O
  O5 0.2463(5) 0.3113(5) 0.4020(3) 0.0344(12) Uani d PD 0.673(7) A 1 O
  O6 0.0206(8) 0.4325(12) 0.4667(4) 0.0734(19) Uani d PDU 0.673(7) A 1 O
  O4A 0.3173(8) 0.5295(16) 0.4352(7) 0.038(3) Uiso d PDU 0.327(7) A 2 O
  O5A 0.0523(17) 0.6000(16) 0.4575(8) 0.072(4) Uiso d PDU 0.327(7) A 2 O
  O6A 0.0732(13) 0.3358(12) 0.4598(6) 0.038(3) Uiso d PDU 0.327(7) A 2 O
  O1W 0.2410(4) 0.9535(5) 0.43438(19) 0.0451(8) Uani d . 1 . . O
  H11W 0.1795 0.9016 0.4684 0.068 Uiso d R 1 . . H
  H12W 0.2203 1.0640 0.4350 0.068 Uiso d 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
  O1 0.0138(10) 0.0210(12) 0.0282(12) -0.0025(10) -0.0002(9) -0.0054(11)
  O2 0.0265(12) 0.0265(14) 0.0245(13) -0.0009(11) 0.0068(11) -0.0037(11)
  N1 0.0164(13) 0.0112(12) 0.0168(14) -0.0013(10) 0.0015(11) -0.0030(10)
  N2 0.0169(14) 0.0172(14) 0.0192(14) -0.0029(11) 0.0042(12) -0.0007(11)
  C1 0.0263(18) 0.0171(16) 0.0171(16) -0.0001(14) 0.0000(14) 0.0028(13)
  C2 0.0309(19) 0.0143(15) 0.0190(17) -0.0043(14) -0.0074(15) 0.0004(13)
  C3 0.0250(18) 0.0155(17) 0.0293(19) -0.0068(13) -0.0042(16) 0.0037(14)
  C4 0.0171(16) 0.0151(16) 0.0240(17) -0.0015(12) -0.0006(14) 0.0045(13)
  C5 0.0197(15) 0.0128(15) 0.0156(14) -0.0008(12) -0.0042(12) 0.0053(12)
  C6 0.0195(14) 0.0107(14) 0.0194(14) -0.0024(13) -0.0023(12) 0.0039(13)
  C7 0.0146(14) 0.0103(13) 0.0177(15) -0.0007(11) -0.0005(13) 0.0038(12)
  C8 0.0137(14) 0.0107(14) 0.0169(15) 0.0000(11) 0.0000(12) 0.0004(12)
  C9 0.0185(16) 0.0161(15) 0.0202(16) 0.0049(13) 0.0002(14) 0.0022(13)
  C10 0.0161(15) 0.0157(16) 0.0274(18) -0.0020(13) 0.0019(14) 0.0010(14)
  C11 0.0126(15) 0.0153(15) 0.0222(16) -0.0019(11) 0.0000(13) 0.0010(13)
  C12 0.0168(16) 0.0206(17) 0.034(2) -0.0048(14) 0.0040(15) -0.0074(15)
  C13 0.0194(16) 0.0168(16) 0.0236(17) -0.0019(13) 0.0015(14) -0.0040(14)
  C14 0.0188(16) 0.0137(15) 0.0238(17) 0.0013(13) -0.0010(14) -0.0018(13)
  C15 0.0202(16) 0.0156(17) 0.0236(17) -0.0043(12) 0.0011(14) -0.0054(13)
  C16 0.0211(17) 0.0190(17) 0.0173(16) 0.0019(13) -0.0009(14) -0.0006(13)
  C17 0.0234(16) 0.0128(14) 0.0183(16) 0.0000(12) 0.0013(14) 0.0038(12)
  C18 0.0130(14) 0.0128(15) 0.0160(15) -0.0007(12) -0.0007(12) -0.0018(12)
  C19 0.0140(13) 0.0110(15) 0.0215(15) 0.0006(11) -0.0026(12) 0.0017(13)
  C20 0.0125(15) 0.0137(16) 0.0222(15) -0.0010(11) 0.0009(13) 0.0026(12)
  C21 0.0140(15) 0.0140(14) 0.0204(16) -0.0021(12) 0.0000(13) -0.0028(13)
  Cl1 0.0313(5) 0.0430(6) 0.0326(5) -0.0156(4) -0.0074(4) 0.0043(5)
  O3 0.0461(17) 0.054(2) 0.0403(17) 0.0195(16) -0.0203(15) -0.0117(16)
  O4 0.022(2) 0.039(3) 0.037(2) 0.000(2) -0.0042(19) -0.008(2)
  O5 0.030(2) 0.021(2) 0.050(3) -0.0011(17) -0.010(2) 0.0042(19)
  O6 0.058(3) 0.095(5) 0.072(4) -0.029(3) 0.041(3) -0.035(3)
  O1W 0.0307(15) 0.053(2) 0.0543(19) -0.0033(16) 0.0183(14) -0.0129(18)
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 C12 . 1.433(4) ?
  O1 C11 . 1.435(4) ?
  O2 C9 . 1.223(4) ?
  N1 C9 . 1.363(4) ?
  N1 C6 . 1.415(4) ?
  N1 C8 . 1.488(4) ?
  N2 C15 . 1.504(4) ?
  N2 C16 . 1.512(4) ?
  N2 C21 . 1.536(4) ?
  N2 H22 . 0.9300 ?
  C1 C6 . 1.389(5) ?
  C1 C2 . 1.403(5) ?
  C1 H1 . 0.9500 ?
  C2 C3 . 1.379(6) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.392(5) ?
  C3 H3A . 0.9500 ?
  C4 C5 . 1.398(5) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.392(5) ?
  C5 C7 . 1.511(4) ?
  C7 C21 . 1.537(4) ?
  C7 C17 . 1.548(5) ?
  C7 C8 . 1.565(4) ?
  C8 C18 . 1.517(4) ?
  C8 H8 . 1.0000 ?
  C9 C10 . 1.513(5) ?
  C10 C11 . 1.552(5) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C18 . 1.542(4) ?
  C11 H11 . 1.0000 ?
  C12 C13 . 1.489(5) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C14 . 1.332(5) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.488(5) ?
  C14 C19 . 1.516(5) ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 C17 . 1.518(5) ?
  C16 H16A . 0.9900 ?
  C16 H16B . 0.9900 ?
  C17 H17A . 0.9900 ?
  C17 H17B . 0.9900 ?
  C18 C19 . 1.540(4) ?
  C18 H18 . 1.0000 ?
  C19 C20 . 1.527(4) ?
  C19 H19 . 1.0000 ?
  C20 C21 . 1.515(5) ?
  C20 H20A . 0.9900 ?
  C20 H20B . 0.9900 ?
  C21 H21 . 1.0000 ?
  Cl1 O6 . 1.402(3) ?
  Cl1 O4A . 1.416(4) ?
  Cl1 O3 . 1.417(3) ?
  Cl1 O4 . 1.435(3) ?
  Cl1 O6A . 1.438(4) ?
  Cl1 O5A . 1.455(5) ?
  Cl1 O5 . 1.470(3) ?
  O1W H11W . 0.86 ?
  O1W H12W . 0.86 ?