#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012110.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_2012110
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  817
_journal_page_last  818
_publ_section_title
;
3,3'-Benzylidenebis(4-hydroxy-5,7-dimethyl-2H-chromen-2-one)--piperidine (1:1)
salt
;
loop_
_publ_author_name
  'Vijayalakshmi, L.'
  'Parthasarathi, V.'
  'Vipul, Vora'
  'Bhavik, Desai'
  'Anamik, Shah'
_chemical_formula_moiety  'C5 H12 N1 1+, C29 H23 O6 1-'
_chemical_formula_sum  'C34 H35 N O6'
_chemical_formula_weight  553.63
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.568(2)
_cell_length_b  11.567(3)
_cell_length_c  14.010(4)
_cell_angle_alpha  83.37(2)
_cell_angle_beta  80.69(5)
_cell_angle_gamma  72.08(3)
_cell_volume  1452.3(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.266
_diffrn_ambient_temperature  293(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  -.48922(14) 1.06828(11)  .82852(9)  .0547(3) Uani d . 1 . . O
  O2  -.30474(15) 1.06020(12)  .71207(11)  .0627(4) Uani d . 1 . . O
  C2  -.38803(19) 1.00487(16)  .75751(13)  .0488(4) Uani d . 1 . . C
  C3  -.38759(18)  .88470(15)  .74346(12)  .0458(4) Uani d . 1 . . C
  O4  -.46882(14)  .71501(11)  .80252(10)  .0556(3) Uani d . 1 . . O
  C4  -.47806(19)  .82968(15)  .80665(13)  .0458(4) Uani d . 1 . . C
  C5  -.6912(2)  .85488(17)  .94746(13)  .0535(4) Uani d . 1 . . C
  C6  -.7878(2)  .93324(19) 1.01283(14)  .0594(5) Uani d . 1 . . C
  H6  -.8570  .9047 1.0555  .071 Uiso calc R 1 . . H
  C7  -.7870(2) 1.05248(18) 1.01815(13)  .0560(5) Uani d . 1 . . C
  C8  -.6843(2) 1.09424(17)  .95525(14)  .0565(5) Uani d . 1 . . C
  H8  -.6794 1.1728  .9580  .068 Uiso calc R 1 . . H
  C9  -.58770(19) 1.01835(16)  .88755(13)  .0486(4) Uani d . 1 . . C
  C10  -.58765(18)  .89898(15)  .88075(12)  .0461(4) Uani d . 1 . . C
  O11  .13161(13)  .72429(12)  .63824(9)  .0550(3) Uani d . 1 . . O
  O12  -.02042(15)  .87397(12)  .56102(9)  .0586(4) Uani d . 1 . . O
  C12  -.01064(19)  .78704(15)  .62314(12)  .0464(4) Uani d . 1 . . C
  C13  -.12942(18)  .75008(15)  .67682(12)  .0439(4) Uani d . 1 . . C
  O14  -.20607(14)  .60398(11)  .78583(10)  .0593(4) Uani d . 1 . . O
  C14  -.10298(19)  .64769(15)  .74178(12)  .0462(4) Uani d . 1 . . C
  C15  .0919(2)  .48774(17)  .83146(14)  .0565(5) Uani d . 1 . . C
  C16  .2403(2)  .43990(18)  .84071(16)  .0649(5) Uani d . 1 . . C
  H16  .2677  .3759  .8872  .078 Uiso calc R 1 . . H
  C17  .3520(2)  .48137(18)  .78483(16)  .0622(5) Uani d . 1 . . C
  C18  .3104(2)  .57758(18)  .71723(15)  .0591(5) Uani d . 1 . . C
  H18  .3814  .6084  .6788  .071 Uiso calc R 1 . . H
  C19  .1621(2)  .62780(15)  .70702(13)  .0482(4) Uani d . 1 . . C
  C20  .04966(19)  .58582(15)  .76094(12)  .0459(4) Uani d . 1 . . C
  C21  -.28369(18)  .82528(15)  .65615(12)  .0460(4) Uani d . 1 . . C
  H21  -.2667  .8944  .6135  .055 Uiso calc R 1 . . H
  C22  -.3565(2)  .76391(17)  .59524(13)  .0507(4) Uani d . 1 . . C
  C23  -.2925(2)  .6466(2)  .56593(15)  .0654(5) Uani d . 1 . . C
  H23  -.2050  .5985  .5882  .079 Uiso calc R 1 . . H
  C24  -.3579(3)  .6001(3)  .50353(19)  .0839(7) Uani d . 1 . . C
  H24  -.3143  .5210  .4850  .101 Uiso calc R 1 . . H
  C25  -.4852(3)  .6696(3)  .46942(19)  .0905(8) Uani d . 1 . . C
  H25  -.5273  .6382  .4269  .109 Uiso calc R 1 . . H
  C26  -.5507(3)  .7848(3)  .49753(18)  .0851(7) Uani d . 1 . . C
  H26  -.6382  .8320  .4747  .102 Uiso calc R 1 . . H
  C27  -.4870(2)  .8321(2)  .56035(16)  .0679(6) Uani d . 1 . . C
  H27  -.5328  .9108  .5793  .081 Uiso calc R 1 . . H
  C28  -.8937(3) 1.1327(2) 1.09173(15)  .0729(6) Uani d . 1 . . C
  H281  -.8732 1.2095 1.0875  .109 Uiso calc R 1 . . H
  H282  -.8827 1.0939 1.1556  .109 Uiso calc R 1 . . H
  H283  -.9933 1.1460 1.0790  .109 Uiso calc R 1 . . H
  C29  -.7000(3)  .7263(2)  .95098(18)  .0756(7) Uani d . 1 . . C
  H291  -.7730  .7142 1.0037  .113 Uiso calc R 1 . . H
  H292  -.6052  .6697  .9605  .113 Uiso calc R 1 . . H
  H293  -.7274  .7131  .8911  .113 Uiso calc R 1 . . H
  C30  .5121(3)  .4237(2)  .7987(2)  .0895(8) Uani d . 1 . . C
  H301  .5737  .4578  .7498  .134 Uiso calc R 1 . . H
  H302  .5380  .3374  .7933  .134 Uiso calc R 1 . . H
  H303  .5268  .4390  .8617  .134 Uiso calc R 1 . . H
  C31  -.0186(3)  .4339(2)  .89599(18)  .0783(7) Uani d . 1 . . C
  H311  .0328  .3688  .9382  .117 Uiso calc R 1 . . H
  H312  -.0703  .4028  .8566  .117 Uiso calc R 1 . . H
  H313  -.0883  .4958  .9341  .117 Uiso calc R 1 . . H
  C32  .1463(3) 1.2374(2)  .6908(2)  .0888(8) Uani d . 1 . . C
  H321  .2202 1.2802  .6715  .107 Uiso calc R 1 . . H
  H322  .1226 1.2361  .7608  .107 Uiso calc R 1 . . H
  C33  .0083(3) 1.3033(2)  .6446(2)  .0917(8) Uani d . 1 . . C
  H331  -.0338 1.3839  .6685  .110 Uiso calc R 1 . . H
  H332  .0348 1.3129  .5750  .110 Uiso calc R 1 . . H
  C34  -.1059(3) 1.2356(2)  .6663(2)  .0787(7) Uani d . 1 . . C
  H341  -.1421 1.2350  .7351  .094 Uiso calc R 1 . . H
  H342  -.1891 1.2767  .6313  .094 Uiso calc R 1 . . H
  N35  -.04112(19) 1.10852(15)  .63760(12)  .0612(4) Uani d . 1 . . N
  C36  .0949(3) 1.0421(2)  .68361(18)  .0753(6) Uani d . 1 . . C
  H361  .0688 1.0339  .7534  .090 Uiso calc R 1 . . H
  H362  .1360  .9611  .6604  .090 Uiso calc R 1 . . H
  C37  .2075(3) 1.1091(2)  .66003(19)  .0775(6) Uani d . 1 . . C
  H371  .2398 1.1109  .5907  .093 Uiso calc R 1 . . H
  H372  .2930 1.0665  .6925  .093 Uiso calc R 1 . . H
  H4  -.3454  .6652  .7866  .050 Uiso d . 1 . . H
  H351  -.1124 1.0714  .6551  .055 Uiso d . 1 . . H
  H352  -.0160 1.1146  .5729  .055 Uiso d . 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  .0585(7)  .0430(6)  .0608(8)  -.0165(6)  .0021(6)  -.0066(6)
  O2  .0610(8)  .0516(7)  .0760(9)  -.0255(6)  .0035(7)  .0001(6)
  C2  .0448(9)  .0451(9)  .0546(10)  -.0130(7)  -.0052(8)  .0012(7)
  C3  .0425(9)  .0447(9)  .0479(9)  -.0114(7)  -.0038(7)  -.0014(7)
  O4  .0519(7)  .0456(7)  .0685(8)  -.0196(6)  .0078(6)  -.0088(6)
  C4  .0431(9)  .0449(9)  .0494(9)  -.0136(7)  -.0052(7)  -.0030(7)
  C5  .0511(10)  .0583(11)  .0500(10)  -.0183(8)  -.0009(8)  -.0023(8)
  C6  .0561(11)  .0688(12)  .0491(10)  -.0175(9)  .0039(9)  -.0054(9)
  C7  .0550(11)  .0635(11)  .0434(9)  -.0075(9)  -.0061(8)  -.0075(8)
  C8  .0627(12)  .0482(10)  .0539(10)  -.0080(8)  -.0083(9)  -.0074(8)
  C9  .0474(9)  .0486(9)  .0477(9)  -.0123(8)  -.0059(8)  -.0006(7)
  C10  .0439(9)  .0472(9)  .0459(9)  -.0116(7)  -.0056(7)  -.0026(7)
  O11  .0462(7)  .0575(7)  .0573(7)  -.0178(6)  .0036(6)  .0045(6)
  O12  .0617(8)  .0572(8)  .0529(7)  -.0216(6)  .0034(6)  .0075(6)
  C12  .0495(10)  .0445(9)  .0438(9)  -.0152(7)  .0016(7)  -.0050(7)
  C13  .0461(9)  .0435(9)  .0420(8)  -.0158(7)  .0004(7)  -.0047(7)
  O14  .0502(7)  .0527(7)  .0704(9)  -.0194(6)  .0039(6)  .0091(6)
  C14  .0497(9)  .0424(9)  .0454(9)  -.0153(7)  .0028(7)  -.0070(7)
  C15  .0641(12)  .0455(10)  .0576(11)  -.0146(9)  -.0066(9)  -.0014(8)
  C16  .0703(13)  .0487(10)  .0715(13)  -.0090(9)  -.0193(11)  .0028(9)
  C17  .0569(11)  .0530(11)  .0751(13)  -.0084(9)  -.0139(10)  -.0126(10)
  C18  .0506(10)  .0577(11)  .0677(12)  -.0152(9)  -.0011(9)  -.0115(9)
  C19  .0503(10)  .0429(9)  .0502(9)  -.0127(7)  -.0010(8)  -.0086(7)
  C20  .0512(9)  .0403(8)  .0449(9)  -.0130(7)  -.0002(7)  -.0081(7)
  C21  .0450(9)  .0450(9)  .0470(9)  -.0159(7)  -.0009(7)  .0010(7)
  C22  .0512(10)  .0599(11)  .0428(9)  -.0226(8)  -.0010(8)  -.0012(8)
  C23  .0687(13)  .0680(13)  .0631(12)  -.0218(10)  -.0094(10)  -.0135(10)
  C24  .0938(18)  .0917(17)  .0785(16)  -.0373(15)  -.0113(14)  -.0288(13)
  C25  .096(2)  .126(2)  .0703(15)  -.0538(19)  -.0169(14)  -.0233(16)
  C26  .0685(14)  .124(2)  .0703(15)  -.0338(15)  -.0218(12)  -.0049(15)
  C27  .0600(12)  .0813(15)  .0604(12)  -.0166(11)  -.0121(10)  -.0035(10)
  C28  .0739(14)  .0798(15)  .0545(12)  -.0067(12)  -.0002(10)  -.0175(11)
  C29  .0784(15)  .0683(13)  .0791(15)  -.0366(12)  .0245(12)  -.0092(11)
  C30  .0632(14)  .0779(16)  .121(2)  -.0039(12)  -.0271(14)  -.0057(15)
  C31  .0850(16)  .0707(14)  .0729(14)  -.0251(12)  -.0090(12)  .0241(11)
  C32  .0898(18)  .0888(18)  .103(2)  -.0420(15)  -.0182(15)  -.0174(15)
  C33  .105(2)  .0591(14)  .115(2)  -.0268(14)  -.0162(17)  -.0116(14)
  C34  .0621(13)  .0718(14)  .0960(18)  -.0118(11)  .0005(12)  -.0179(13)
  N35  .0627(10)  .0629(10)  .0628(10)  -.0304(8)  -.0001(8)  -.0017(8)
  C36  .0859(16)  .0625(13)  .0771(15)  -.0210(12)  -.0172(13)  .0037(11)
  C37  .0649(13)  .0906(17)  .0765(15)  -.0198(12)  -.0128(11)  -.0081(13)
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 C9 . 1.370(2) ?
  O1 C2 . 1.373(2) ?
  O2 C2 . 1.227(2) ?
  C2 C3 . 1.425(2) ?
  C3 C4 . 1.378(2) ?
  C3 C21 . 1.529(2) ?
  O4 C4 . 1.309(2) yes
  O4 H4 . 1.14 ?
  C4 C10 . 1.464(2) ?
  C5 C6 . 1.385(3) ?
  C5 C10 . 1.420(2) ?
  C5 C29 . 1.510(3) ?
  C6 C7 . 1.392(3) ?
  C6 H6 .  .93 ?
  C7 C8 . 1.375(3) ?
  C7 C28 . 1.505(3) ?
  C8 C9 . 1.390(3) ?
  C8 H8 .  .93 ?
  C9 C10 . 1.395(2) ?
  O11 C12 . 1.369(2) ?
  O11 C19 . 1.379(2) ?
  O12 C12 . 1.243(2) ?
  C12 C13 . 1.410(2) ?
  C13 C14 . 1.392(2) ?
  C13 C21 . 1.520(2) ?
  O14 C14 . 1.283(2) yes
  O14 H4 . 1.30 ?
  C14 C20 . 1.469(3) ?
  C15 C16 . 1.377(3) ?
  C15 C20 . 1.419(3) ?
  C15 C31 . 1.513(3) ?
  C16 C17 . 1.394(3) ?
  C16 H16 .  .93 ?
  C17 C18 . 1.378(3) ?
  C17 C30 . 1.506(3) ?
  C18 C19 . 1.382(3) ?
  C18 H18 .  .93 ?
  C19 C20 . 1.392(2) ?
  C21 C22 . 1.534(3) ?
  C21 H21 .  .98 ?
  C22 C23 . 1.386(3) ?
  C22 C27 . 1.387(3) ?
  C23 C24 . 1.392(3) ?
  C23 H23 .  .93 ?
  C24 C25 . 1.362(4) ?
  C24 H24 .  .93 ?
  C25 C26 . 1.361(4) ?
  C25 H25 .  .93 ?
  C26 C27 . 1.391(3) ?
  C26 H26 .  .93 ?
  C27 H27 .  .93 ?
  C28 H281 .  .96 ?
  C28 H282 .  .96 ?
  C28 H283 .  .96 ?
  C29 H291 .  .96 ?
  C29 H292 .  .96 ?
  C29 H293 .  .96 ?
  C30 H301 .  .96 ?
  C30 H302 .  .96 ?
  C30 H303 .  .96 ?
  C31 H311 .  .96 ?
  C31 H312 .  .96 ?
  C31 H313 .  .96 ?
  C32 C37 . 1.505(4) ?
  C32 C33 . 1.512(4) ?
  C32 H321 .  .97 ?
  C32 H322 .  .97 ?
  C33 C34 . 1.505(4) ?
  C33 H331 .  .97 ?
  C33 H332 .  .97 ?
  C34 N35 . 1.483(3) ?
  C34 H341 .  .97 ?
  C34 H342 .  .97 ?
  N35 C36 . 1.497(3) ?
  N35 H351 .  .90 ?
  N35 H352 .  .90 ?
  C36 C37 . 1.486(3) ?
  C36 H361 .  .97 ?
  C36 H362 .  .97 ?
  C37 H371 .  .97 ?
  C37 H372 .  .97 ?