#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006020.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_2006020
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1997
_journal_volume 53
_journal_page_first 351
_journal_page_last 353
_publ_section_title
;
Inclusion Complex of (S)-1,3-Butanediol with
(S,S)-(+)-trans-2,3-Bis(hydroxydiphenylmethyl)-
1,4-dioxaspiro[4.4]nonane
;
_chemical_formula_moiety 'C33 H32 O4, C4 H10 O2'
_chemical_formula_sum 'C37 H42 O6 '
_chemical_formula_analytical 'C80.78 H6.67'
_chemical_formula_weight 582.74
_symmetry_cell_setting monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  ' +x, +y, +z'
  ' -x,1/2+y, -z'
_cell_length_a 9.447(1)
_cell_length_b 10.037(2)
_cell_length_c 17.040(2)
_cell_angle_alpha 90
_cell_angle_beta 100.21(1)
_cell_angle_gamma 90
_cell_volume 1590.1(4)
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.217
_cell_measurement_temperature 296.2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O1 1.00 -0.0038(3) 0.0000 0.1616(2) 0.0470(8)
  O2 1.00 0.1154(3) 0.1820(4) 0.1299(1) 0.0434(7)
  O3 1.00 0.2626(2) -0.0684(4) 0.3408(2) 0.0431(7)
  O4 1.00 0.4135(2) 0.1307(4) 0.2931(1) 0.0392(7)
  O5 1.00 0.4163(3) -0.2597(4) 0.4458(2) 0.0539(8)
  O6 1.00 0.4391(5) -0.6874(4) 0.4093(2) 0.075(1)
  C1 1.00 -0.0231(4) 0.1215(5) 0.1170(2) 0.041(1)
  C2 1.00 0.1335(4) -0.0010(5) 0.2124(2) 0.040(1)
  C3 1.00 0.1863(4) 0.1435(5) 0.2067(2) 0.035(1)
  C4 1.00 -0.1342(4) 0.2119(5) 0.1424(3) 0.052(1)
  C5 1.00 -0.1762(6) 0.3053(6) 0.0723(3) 0.077(2)
  C6 1.00 -0.1514(7) 0.2319(7) 0.0013(3) 0.090(2)
  C7 1.00 -0.0704(5) 0.1017(6) 0.0286(3) 0.061(1)
  C8 1.00 0.1200(4) -0.0559(5) 0.2961(2) 0.037(1)
  C9 1.00 0.0294(4) 0.0385(5) 0.3380(2) 0.039(1)
  C10 1.00 0.0942(4) 0.1336(6) 0.3915(2) 0.047(1)
  C11 1.00 0.0091(5) 0.2213(6) 0.4266(3) 0.064(1)
  C12 1.00 -0.1366(5) 0.2138(6) 0.4099(3) 0.066(2)
  C13 1.00 -0.2023(5) 0.1188(6) 0.3568(3) 0.060(1)
  C14 1.00 -0.1196(4) 0.0318(5) 0.3220(2) 0.049(1)
  C15 1.00 0.0589(4) -0.1975(5) 0.2922(2) 0.041(1)
  C16 1.00 0.0074(5) -0.2661(5) 0.2228(3) 0.053(1)
  C17 1.00 -0.0394(6) -0.3975(6) 0.2264(3) 0.069(2)
  C18 1.00 -0.0369(5) -0.4593(5) 0.2981(4) 0.067(2)
  C19 1.00 0.0097(6) -0.3908(6) 0.3669(3) 0.068(2)
  C20 1.00 0.0572(5) -0.2617(5) 0.3644(3) 0.054(1)
  C21 1.00 0.3495(4) 0.1685(5) 0.2142(2) 0.0345(9)
  C22 1.00 0.4169(4) 0.0861(5) 0.1545(2) 0.041(1)
  C23 1.00 0.3864(5) 0.1188(6) 0.0735(3) 0.062(1)
  C24 1.00 0.4501(7) 0.0521(8) 0.0196(3) 0.081(2)
  C25 1.00 0.5451(7) -0.0481(8) 0.0433(4) 0.093(2)
  C26 1.00 0.5783(6) -0.0832(6) 0.1235(4) 0.078(2)
  C27 1.00 0.5134(5) -0.0159(6) 0.1795(3) 0.059(1)
  C28 1.00 0.3834(4) 0.3173(5) 0.2024(2) 0.037(1)
  C29 1.00 0.5274(4) 0.3513(5) 0.2088(3) 0.048(1)
  C30 1.00 0.5666(5) 0.4823(6) 0.2014(3) 0.060(1)
  C31 1.00 0.4622(6) 0.5808(5) 0.1861(3) 0.061(2)
  C32 1.00 0.3219(6) 0.5475(5) 0.1813(3) 0.060(1)
  C33 1.00 0.2813(5) 0.4151(5) 0.1897(3) 0.051(1)
  C34 1.00 0.6315(7) -0.2349(7) 0.3893(4) 0.086(2)
  C35 1.00 0.4987(5) -0.3181(5) 0.3908(3) 0.053(1)
  C36 1.00 0.5333(6) -0.4614(6) 0.4150(3) 0.060(1)
  C37 1.00 0.4027(6) -0.5482(6) 0.4076(3) 0.065(2)
  H2 1.00 0.1973 -0.0555 0.1888 0.0393
  H3 1.00 0.1510 0.1988 0.2464 0.0355
  H3o 1.00 0.3233 0.0194 0.3345 0.0431
  H4 1.00 -0.0973 0.2623 0.1895 0.0519
  H4a 1.00 -0.2171 0.1643 0.1516 0.0519
  H4o 1.00 0.3996 0.2242 0.3164 0.0393
  H5 1.00 -0.1188 0.3858 0.0793 0.0773
  H5a 1.00 -0.2755 0.3329 0.0669 0.0773
  H5o 1.00 0.3401 -0.1704 0.4096 0.0545
  H6 1.00 -0.0970 0.2851 -0.0296 0.0899
  H6a 1.00 -0.2419 0.2110 -0.0322 0.0899
  H6o 1.00 0.5006 -0.6950 0.4744 0.0735
  H7 1.00 -0.1296 0.0253 0.0158 0.0608
  H7a 1.00 0.0122 0.0909 0.0012 0.0608
  H10 1.00 0.1982 0.1374 0.4054 0.0481
  H11 1.00 0.0584 0.2932 0.4635 0.0646
  H12 1.00 -0.1988 0.2768 0.4339 0.0659
  H13 1.00 -0.3062 0.1141 0.3449 0.0608
  H14 1.00 -0.1668 -0.0334 0.2836 0.0494
  H16 1.00 0.0058 -0.2210 0.1705 0.0532
  H17 1.00 -0.0755 -0.4419 0.1772 0.0684
  H18 1.00 -0.0740 -0.5501 0.2989 0.0697
  H19 1.00 0.0150 -0.4321 0.4182 0.0684
  H20 1.00 0.0898 -0.2097 0.4145 0.0557
  H23 1.00 0.3158 0.1944 0.0557 0.0633
  H24 1.00 0.4250 0.0769 -0.0387 0.0823
  H25 1.00 0.5900 -0.0979 0.0055 0.0937
  H26 1.00 0.6532 -0.1507 0.1408 0.0785
  H27 1.00 0.5336 -0.0382 0.2370 0.0583
  H29 1.00 0.6012 0.2839 0.2190 0.0481
  H30 1.00 0.6669 0.5090 0.2054 0.0608
  H31 1.00 0.4912 0.6728 0.1802 0.0608
  H32 1.00 0.2493 0.6184 0.1717 0.0595
  H33 1.00 0.1774 0.3941 0.1831 0.0519
  H34 1.00 0.6044 -0.1441 0.3709 0.0861
  H34a 1.00 0.6850 -0.2710 0.3511 0.0861
  H34b 1.00 0.6900 -0.2293 0.4392 0.0861
  H35 1.00 0.4414 -0.3146 0.3388 0.0545
  H36 1.00 0.5811 -0.4633 0.4697 0.0608
  H36a 1.00 0.5947 -0.4983 0.3826 0.0608
  H37 1.00 0.3512 -0.5277 0.4512 0.0659
  H37a 1.00 0.3372 -0.5253 0.3591 0.0659
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
  O1 1_555 C1 1_555 1.432(5)
  O1 1_555 C2 1_555 1.426(5)
  O2 1_555 C1 1_555 1.423(4)
  O2 1_555 C3 1_555 1.414(4)
  O3 1_555 C8 1_555 1.431(4)
  O4 1_555 C21 1_555 1.424(4)
  O5 1_555 C35 1_555 1.444(6)
  O6 1_555 C37 1_555 1.438(6)
  C1 1_555 C4 1_555 1.509(6)
  C1 1_555 C7 1_555 1.505(6)
  C2 1_555 C3 1_555 1.543(6)
  C2 1_555 C8 1_555 1.556(5)
  C3 1_555 C21 1_555 1.545(5)
  C4 1_555 C5 1_555 1.515(7)
  C5 1_555 C6 1_555 1.471(8)
  C6 1_555 C7 1_555 1.544(8)
  C8 1_555 C9 1_555 1.534(5)
  C8 1_555 C15 1_555 1.531(6)
  C9 1_555 C10 1_555 1.386(6)
  C9 1_555 C14 1_555 1.387(5)
  C10 1_555 C11 1_555 1.396(6)
  C11 1_555 C12 1_555 1.357(7)
  C12 1_555 C13 1_555 1.384(8)
  C13 1_555 C14 1_555 1.375(7)
  C15 1_555 C16 1_555 1.379(6)
  C15 1_555 C20 1_555 1.391(6)
  C16 1_555 C17 1_555 1.396(7)
  C17 1_555 C18 1_555 1.367(8)
  C18 1_555 C19 1_555 1.362(8)
  C19 1_555 C20 1_555 1.375(7)
  C21 1_555 C22 1_555 1.534(5)
  C21 1_555 C28 1_555 1.548(6)
  C22 1_555 C23 1_555 1.398(6)
  C22 1_555 C27 1_555 1.387(7)
  C23 1_555 C24 1_555 1.360(7)
  C24 1_555 C25 1_555 1.360(10)
  C25 1_555 C26 1_555 1.39(1)
  C26 1_555 C27 1_555 1.396(7)
  C28 1_555 C29 1_555 1.388(5)
  C28 1_555 C33 1_555 1.365(6)
  C29 1_555 C30 1_555 1.378(7)
  C30 1_555 C31 1_555 1.388(8)
  C31 1_555 C32 1_555 1.355(7)
  C32 1_555 C33 1_555 1.398(7)
  C34 1_555 C35 1_555 1.511(8)
  C35 1_555 C36 1_555 1.516(7)
  C36 1_555 C37 1_555 1.498(7)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  O1 0.040(1) -0.006(1) 0.001(1) 0.044(2) 0.005(1) 0.054(2)
  O2 0.039(1) -0.008(1) 0.002(1) 0.051(2) 0.010(1) 0.039(1)
  O3 0.033(1) 0.001(1) 0.005(1) 0.042(2) 0.015(1) 0.053(2)
  O4 0.037(1) -0.001(1) 0.007(1) 0.035(1) 0.004(1) 0.045(1)
  O5 0.061(2) 0.006(1) 0.000(1) 0.051(2) -0.001(1) 0.046(2)
  O6 0.131(3) 0.004(2) -0.010(2) 0.039(2) -0.005(1) 0.047(2)
  C1 0.043(2) -0.006(2) 0.006(2) 0.038(2) 0.002(2) 0.041(2)
  C2 0.034(2) -0.002(2) 0.009(2) 0.041(2) -0.002(2) 0.046(2)
  C3 0.035(2) -0.002(2) 0.008(1) 0.037(2) 0.003(2) 0.034(2)
  C4 0.046(2) 0.004(2) 0.006(2) 0.054(3) -0.002(2) 0.055(2)
  C5 0.091(4) 0.026(3) 0.001(3) 0.058(3) 0.010(3) 0.079(3)
  C6 0.128(5) 0.019(4) -0.014(3) 0.081(4) 0.010(3) 0.050(3)
  C7 0.070(3) -0.008(3) 0.003(2) 0.064(3) -0.007(2) 0.047(2)
  C8 0.029(2) 0.001(2) 0.010(1) 0.037(2) 0.006(2) 0.045(2)
  C9 0.040(2) -0.001(2) 0.008(2) 0.040(2) 0.008(2) 0.036(2)
  C10 0.042(2) -0.006(2) 0.010(2) 0.053(3) -0.003(2) 0.046(2)
  C11 0.075(3) -0.001(3) 0.022(2) 0.062(3) -0.018(2) 0.058(3)
  C12 0.067(3) 0.018(3) 0.029(2) 0.069(3) 0.000(3) 0.067(3)
  C13 0.045(2) 0.014(2) 0.018(2) 0.074(3) 0.005(3) 0.062(3)
  C14 0.041(2) 0.000(2) 0.011(2) 0.055(3) 0.001(2) 0.052(2)
  C15 0.033(2) -0.002(2) 0.011(2) 0.040(2) 0.000(2) 0.052(2)
  C16 0.060(3) -0.008(2) 0.018(2) 0.044(2) -0.001(2) 0.059(3)
  C17 0.079(3) -0.015(3) 0.020(3) 0.052(3) -0.015(3) 0.077(3)
  C18 0.065(3) -0.010(2) 0.022(3) 0.040(3) 0.003(3) 0.100(4)
  C19 0.071(3) -0.004(3) 0.022(3) 0.051(3) 0.021(3) 0.084(4)
  C20 0.055(3) -0.011(2) 0.013(2) 0.048(3) 0.009(2) 0.060(3)
  C21 0.034(2) -0.005(2) 0.006(1) 0.040(2) 0.002(2) 0.030(2)
  C22 0.038(2) -0.014(2) 0.015(2) 0.042(2) -0.009(2) 0.045(2)
  C23 0.068(3) -0.014(3) 0.027(2) 0.067(3) -0.010(2) 0.058(3)
  C24 0.098(4) -0.038(4) 0.050(3) 0.088(4) -0.033(3) 0.069(3)
  C25 0.106(5) -0.045(4) 0.073(4) 0.082(5) -0.061(4) 0.110(5)
  C26 0.073(3) -0.012(3) 0.051(3) 0.046(3) -0.026(3) 0.128(5)
  C27 0.058(3) -0.007(2) 0.033(2) 0.041(2) -0.010(2) 0.086(3)
  C28 0.043(2) -0.004(2) 0.009(1) 0.041(2) 0.002(2) 0.030(2)
  C29 0.043(2) -0.010(2) 0.012(2) 0.046(3) 0.001(2) 0.056(2)
  C30 0.057(3) -0.024(2) 0.019(2) 0.057(3) -0.002(2) 0.068(3)
  C31 0.094(4) -0.020(3) 0.020(2) 0.046(3) 0.003(2) 0.046(2)
  C32 0.081(3) 0.005(2) 0.012(2) 0.042(3) 0.004(2) 0.057(3)
  C33 0.056(2) -0.001(2) 0.011(2) 0.041(3) 0.003(2) 0.056(2)
  C34 0.097(4) -0.012(3) 0.032(3) 0.070(4) 0.011(3) 0.096(4)
  C35 0.066(3) 0.002(2) 0.005(2) 0.049(3) 0.002(2) 0.044(2)
  C36 0.075(3) 0.010(2) 0.004(2) 0.051(3) -0.002(2) 0.053(3)
  C37 0.090(4) 0.000(3) -0.001(2) 0.045(3) 0.000(2) 0.054(3)