data_2014690
_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 +, H2 O4 P -, 2H2 O'
_chemical_formula_sum  'C21 H29 N2 O8 P'
_chemical_formula_iupac  'C21 H23 N2 O2 +, H2 O4 P -, 2H2 O'
_chemical_formula_weight  468.43
_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  7.6407(12)
_cell_length_b  7.6624(9)
_cell_length_c  17.992(2)
_cell_angle_alpha  90.00
_cell_angle_beta  91.203(12)
_cell_angle_gamma  90.00
_cell_volume  1053.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.477
_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 1.0260(3) 0.3554(3) 0.70326(12) 0.0195(6) Uani d . 1 . . O
  O2 0.9172(3) -0.0852(3) 0.52588(12) 0.0212(6) Uani d . 1 . . O
  N1 0.7684(3) -0.0447(4) 0.63359(14) 0.0133(7) Uani d . 1 . . N
  N2 0.4909(3) 0.2025(4) 0.83230(14) 0.0143(7) Uani d . 1 . . N
  H22 0.3939 0.1899 0.8622 0.017 Uiso calc R 1 . . H
  C1 0.5888(5) -0.2645(5) 0.55887(18) 0.0193(8) Uani d . 1 . . C
  H1 0.6780 -0.2907 0.5246 0.023 Uiso calc R 1 . . H
  C2 0.4247(5) -0.3436(5) 0.55375(19) 0.0204(9) Uani d . 1 . . C
  H2 0.4018 -0.4248 0.5148 0.024 Uiso calc R 1 . . H
  C3 0.2936(5) -0.3073(5) 0.60392(18) 0.0205(9) Uani d . 1 . . C
  H3 0.1821 -0.3612 0.5983 0.025 Uiso calc R 1 . . H
  C4 0.3260(5) -0.1914(5) 0.66256(19) 0.0159(8) Uani d . 1 . . C
  H4 0.2386 -0.1693 0.6982 0.019 Uiso calc R 1 . . H
  C5 0.4884(4) -0.1085(5) 0.66822(17) 0.0140(8) Uani d . 1 . . C
  C6 0.6166(4) -0.1450(4) 0.61658(17) 0.0140(8) Uani d . 1 . . C
  C7 0.5575(4) 0.0136(4) 0.72794(19) 0.0132(8) Uani d . 1 . . C
  C8 0.7318(4) 0.0804(4) 0.69469(18) 0.0129(8) Uani d . 1 . . C
  H8 0.8276 0.0742 0.7333 0.015 Uiso calc R 1 . . H
  C9 0.8962(4) -0.0026(5) 0.5831(2) 0.0160(8) Uani d . 1 . . C
  C10 1.0105(4) 0.1502(5) 0.60675(19) 0.0173(8) Uani d . 1 . . C
  H10A 1.0752 0.1902 0.5628 0.021 Uiso calc R 1 . . H
  H10B 1.0981 0.1073 0.6437 0.021 Uiso calc R 1 . . H
  C11 0.9174(4) 0.3096(5) 0.64035(18) 0.0160(8) Uani d . 1 . . C
  H11 0.9167 0.4077 0.6037 0.019 Uiso calc R 1 . . H
  C12 0.9796(5) 0.5157(5) 0.7401(2) 0.0213(9) Uani d . 1 . . C
  H12A 0.9306 0.5991 0.7031 0.026 Uiso calc R 1 . . H
  H12B 1.0859 0.5688 0.7630 0.026 Uiso calc R 1 . . H
  C13 0.8476(5) 0.4826(5) 0.79900(19) 0.0186(9) Uani d . 1 . . C
  H13 0.8799 0.5029 0.8495 0.022 Uiso calc R 1 . . H
  C14 0.6865(4) 0.4257(4) 0.78276(19) 0.0150(8) Uani d . 1 . . C
  C15 0.5587(4) 0.3869(5) 0.84205(18) 0.0175(8) Uani d . 1 . . C
  H15A 0.4601 0.4705 0.8389 0.021 Uiso calc R 1 . . H
  H15B 0.6163 0.3993 0.8916 0.021 Uiso calc R 1 . . H
  C16 0.6245(5) 0.0676(4) 0.85649(19) 0.0159(8) Uani d . 1 . . C
  H16A 0.6050 0.0297 0.9083 0.019 Uiso calc R 1 . . H
  H16B 0.7448 0.1143 0.8529 0.019 Uiso calc R 1 . . H
  C17 0.5950(4) -0.0820(5) 0.80253(17) 0.0155(8) Uani d . 1 . . C
  H17A 0.4941 -0.1546 0.8170 0.019 Uiso calc R 1 . . H
  H17B 0.7004 -0.1567 0.7995 0.019 Uiso calc R 1 . . H
  C18 0.7293(4) 0.2622(4) 0.65908(19) 0.0146(8) Uani d . 1 . . C
  H18 0.6661 0.2482 0.6102 0.018 Uiso calc R 1 . . H
  C19 0.6212(4) 0.3947(5) 0.70332(18) 0.0141(8) Uani d . 1 . . C
  H19A 0.6201 0.5086 0.6762 0.017 Uiso calc R 1 . . H
  C20 0.4340(4) 0.3226(5) 0.70426(19) 0.0153(8) Uani d . 1 . . C
  H20A 0.3540 0.4109 0.7249 0.018 Uiso calc R 1 . . H
  H20B 0.3935 0.2946 0.6530 0.018 Uiso calc R 1 . . H
  C21 0.4327(4) 0.1595(5) 0.75169(18) 0.0160(8) Uani d . 1 . . C
  H21 0.3108 0.1121 0.7521 0.019 Uiso calc R 1 . . H
  P1 0.16440(15) 0.22066(15) 0.98020(6) 0.0333(3) Uani d . 1 . . P
  O3 0.2926(4) 0.2198(4) 1.05036(13) 0.0492(9) Uani d . 1 . . O
  H3A 0.3945 0.2437 1.0370 0.074 Uiso calc R 1 . . H
  O4 0.2377(3) 0.1028(3) 0.92117(13) 0.0276(7) Uani d . 1 . . O
  O5 0.1703(3) 0.4093(4) 0.94618(15) 0.0472(9) Uani d . 1 . . O
  H5A 0.1079 0.4765 0.9713 0.071 Uiso calc R 1 . . H
  O6 -0.0144(4) 0.1752(4) 1.00773(18) 0.0589(10) Uani d . 1 . . O
  O1W 0.3748(4) -0.2095(4) 0.97335(14) 0.0510(10) Uani d . 1 . . O
  H11W 0.3503 -0.1080 0.9557 0.077 Uiso d R 1 . . H
  H12W 0.2802 -0.2634 0.9841 0.077 Uiso d R 1 . . H
  O2W 0.0398(3) -0.1224(4) 0.83054(13) 0.0355(7) Uani d . 1 . . O
  H21W -0.0019 -0.1976 0.8609 0.053 Uiso d R 1 . . H
  H22W 0.1036 -0.0482 0.8546 0.053 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 0.0144(13) 0.0220(15) 0.0220(14) -0.0020(11) -0.0002(10) -0.0074(12)
  O2 0.0224(14) 0.0238(15) 0.0175(14) 0.0002(12) 0.0057(11) -0.0053(12)
  N1 0.0156(16) 0.0123(17) 0.0122(15) -0.0021(13) 0.0032(13) -0.0005(13)
  N2 0.0131(16) 0.0155(18) 0.0144(15) 0.0010(14) 0.0055(12) -0.0007(14)
  C1 0.026(2) 0.0161(19) 0.0162(19) 0.0013(19) 0.0047(16) -0.0021(17)
  C2 0.033(2) 0.014(2) 0.0139(19) 0.0014(18) -0.0048(17) -0.0003(16)
  C3 0.021(2) 0.019(2) 0.022(2) 0.0004(18) -0.0029(16) 0.0041(17)
  C4 0.0180(19) 0.0125(19) 0.0175(19) 0.0007(16) 0.0024(16) 0.0012(16)
  C5 0.0182(19) 0.0122(19) 0.0115(18) -0.0004(17) 0.0004(15) 0.0014(16)
  C6 0.017(2) 0.016(2) 0.0084(18) 0.0001(17) -0.0022(15) 0.0054(16)
  C7 0.019(2) 0.0102(19) 0.0110(18) 0.0022(16) 0.0004(15) -0.0013(15)
  C8 0.0129(19) 0.014(2) 0.0120(19) -0.0023(16) 0.0011(15) -0.0024(16)
  C9 0.015(2) 0.015(2) 0.018(2) 0.0056(17) -0.0009(16) 0.0039(17)
  C10 0.0126(19) 0.019(2) 0.021(2) -0.0021(16) 0.0035(16) 0.0019(17)
  C11 0.016(2) 0.017(2) 0.0149(19) -0.0015(17) 0.0026(16) 0.0031(16)
  C12 0.022(2) 0.016(2) 0.027(2) -0.0006(18) 0.0001(18) -0.0068(18)
  C13 0.022(2) 0.017(2) 0.017(2) -0.0016(17) 0.0025(16) -0.0044(16)
  C14 0.0179(19) 0.0068(19) 0.0206(19) -0.0013(16) 0.0070(16) 0.0002(16)
  C15 0.0179(19) 0.014(2) 0.020(2) -0.0030(17) 0.0028(16) -0.0039(17)
  C16 0.021(2) 0.013(2) 0.014(2) -0.0005(17) -0.0017(16) 0.0013(16)
  C17 0.0171(19) 0.013(2) 0.0164(19) 0.0022(17) 0.0043(15) 0.0022(16)
  C18 0.016(2) 0.015(2) 0.0122(17) 0.0001(16) -0.0024(15) -0.0025(15)
  C19 0.0138(18) 0.0110(19) 0.0174(18) 0.0020(16) -0.0007(15) 0.0028(16)
  C20 0.0111(19) 0.015(2) 0.020(2) -0.0004(16) -0.0002(15) 0.0010(16)
  C21 0.0157(19) 0.018(2) 0.0144(19) 0.0003(16) -0.0012(15) -0.0034(16)
  P1 0.0432(7) 0.0283(7) 0.0293(6) -0.0048(6) 0.0221(5) -0.0039(6)
  O3 0.103(3) 0.0310(17) 0.0134(14) -0.022(2) 0.0013(15) -0.0023(15)
  O4 0.0221(15) 0.0384(18) 0.0227(15) -0.0092(13) 0.0088(12) -0.0097(13)
  O5 0.050(2) 0.0336(19) 0.059(2) 0.0100(17) 0.0330(17) 0.0188(17)
  O6 0.055(2) 0.034(2) 0.090(2) -0.0016(16) 0.0607(18) 0.0010(18)
  O1W 0.057(2) 0.048(2) 0.0468(19) -0.0339(17) -0.0206(16) 0.0231(16)
  O2W 0.0351(16) 0.0399(19) 0.0314(16) -0.0118(15) -0.0007(13) -0.0073(15)
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 C11 . 1.433(4) ?
  O1 C12 . 1.443(4) ?
  O2 C9 . 1.222(4) ?
  N1 C9 . 1.385(4) ?
  N1 C6 . 1.419(4) ?
  N1 C8 . 1.490(4) ?
  N2 C16 . 1.511(4) ?
  N2 C15 . 1.514(4) ?
  N2 C21 . 1.543(4) ?
  N2 H22 . 0.9300 ?
  C1 C2 . 1.394(5) ?
  C1 C6 . 1.397(5) ?
  C1 H1 . 0.9500 ?
  C2 C3 . 1.391(5) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.397(5) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.396(5) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.393(4) ?
  C5 C7 . 1.511(5) ?
  C7 C21 . 1.537(4) ?
  C7 C17 . 1.550(4) ?
  C7 C8 . 1.558(5) ?
  C8 C18 . 1.534(4) ?
  C8 H8 . 1.0000 ?
  C9 C10 . 1.516(5) ?
  C10 C11 . 1.543(5) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C18 . 1.527(4) ?
  C11 H11 . 1.0000 ?
  C12 C13 . 1.500(5) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C14 . 1.333(4) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.491(4) ?
  C14 C19 . 1.522(4) ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 C17 . 1.516(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 . 1.534(4) ?
  C19 H19A . 1.0000 ?
  C20 C21 . 1.513(5) ?
  C20 H20A . 0.9900 ?
  C20 H20B . 0.9900 ?
  C21 H21 . 1.0000 ?
  P1 O6 . 1.504(3) ?
  P1 O4 . 1.511(3) ?
  P1 O5 . 1.570(3) ?
  P1 O3 . 1.582(3) ?
  O3 H3A . 0.8400 ?
  O5 H5A . 0.8400 ?
  O1W H11W . 0.86 ?
  O1W H12W . 0.86 ?
  O2W H21W . 0.86 ?
  O2W H22W . 0.86 ?