#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008967.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_2008967
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1574
_journal_page_last  1575
_publ_section_title
;
Cocrystallization of two conformers of
(2S,3S,9S,10S)-2,3,9,10-tetraphenyl-1,4,8,11-tetraoxacyclotetradecane-6,13-d
ione
;
loop_
_publ_author_name
  'Choong Eui Song'
  'Yang Hee Kim'
  'Kwan Mook Kim'
  'Dae Yoon Chi'
  'Jong Hwa Jeong'
_chemical_formula_moiety  'C34 H32 O6'
_chemical_formula_sum  'C34 H32 O6'
_chemical_formula_weight  536.60
_symmetry_cell_setting  'tetragonal'
_symmetry_space_group_name_H-M  'P 43 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+3/4'
  'y+1/2, -x+1/2, z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  'x+1/2, -y+1/2, -z+1/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  14.945(2)
_cell_length_b  14.945(2)
_cell_length_c  39.572(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  8838.5(17)
_cell_formula_units_Z  12
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.210
_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 0.1197(3) 0.3057(3) 0.18074(13) 0.1253(17) Uani d . 1 . . O
  O2 0.3139(2) 0.1938(2) 0.18118(8) 0.0700(9) Uani d . 1 . . O
  O3 0.3108(3) 0.2863(3) 0.26491(11) 0.1216(17) Uani d . 1 . . O
  O4 0.4411(2) 0.2020(2) 0.23138(8) 0.0739(10) Uani d . 1 . . O
  O5 0.3138(2) 0.4212(2) 0.19554(7) 0.0684(9) Uani d . 1 . . O
  O6 0.2033(3) 0.4163(2) 0.13658(10) 0.0897(11) Uani d . 1 . . O
  C1 0.1853(4) 0.2774(4) 0.16716(13) 0.0731(15) Uani d . 1 . . C
  C2 0.2211(4) 0.1868(4) 0.17564(15) 0.0809(16) Uani d . 1 . . C
  H2A 0.1920 0.1641 0.1958 0.097 Uiso calc R 1 . . H
  H2B 0.2095 0.1457 0.1572 0.097 Uiso calc R 1 . . H
  C3 0.3591(3) 0.1128(3) 0.19039(12) 0.0636(13) Uani d . 1 . . C
  H3 0.3265 0.0840 0.2089 0.076 Uiso calc R 1 . . H
  C4 0.3646(4) 0.0491(3) 0.16101(12) 0.0642(14) Uani d . 1 . . C
  C5 0.3370(4) -0.0376(4) 0.16429(16) 0.0906(19) Uani d . 1 . . C
  H5 0.3142 -0.0570 0.1849 0.109 Uiso calc R 1 . . H
  C6 0.3422(6) -0.0962(5) 0.13787(19) 0.122(3) Uani d . 1 . . C
  H6 0.3228 -0.1549 0.1405 0.146 Uiso calc R 1 . . H
  C7 0.3763(6) -0.0679(5) 0.10729(19) 0.118(3) Uani d . 1 . . C
  H7 0.3802 -0.1072 0.0891 0.141 Uiso calc R 1 . . H
  C8 0.4045(5) 0.0189(5) 0.10404(14) 0.102(2) Uani d . 1 . . C
  H8 0.4275 0.0387 0.0835 0.122 Uiso calc R 1 . . H
  C9 0.3988(4) 0.0764(4) 0.13071(12) 0.0840(18) Uani d . 1 . . C
  H9 0.4185 0.1351 0.1282 0.101 Uiso calc R 1 . . H
  C10 0.4503(3) 0.1426(3) 0.20310(11) 0.0592(13) Uani d . 1 . . C
  H10 0.4811 0.1744 0.1848 0.071 Uiso calc R 1 . . H
  C11 0.5083(3) 0.0676(3) 0.21482(12) 0.0600(13) Uani d . 1 . . C
  C12 0.4976(4) 0.0316(3) 0.24709(13) 0.0745(15) Uani d . 1 . . C
  H12 0.4515 0.0518 0.2609 0.089 Uiso calc R 1 . . H
  C13 0.5551(4) -0.0337(4) 0.25850(15) 0.0865(18) Uani d . 1 . . C
  H13 0.5472 -0.0576 0.2800 0.104 Uiso calc R 1 . . H
  C14 0.6237(4) -0.0641(4) 0.23855(17) 0.0881(18) Uani d . 1 . . C
  H14 0.6627 -0.1077 0.2465 0.106 Uiso calc R 1 . . H
  C15 0.6341(4) -0.0295(4) 0.20694(15) 0.0864(18) Uani d . 1 . . C
  H15 0.6803 -0.0499 0.1932 0.104 Uiso calc R 1 . . H
  C16 0.5771(4) 0.0348(4) 0.19525(13) 0.0754(15) Uani d . 1 . . C
  H16 0.5849 0.0570 0.1735 0.090 Uiso calc R 1 . . H
  C17 0.4260(3) 0.2921(3) 0.22418(12) 0.0621(13) Uani d . 1 . . C
  H17A 0.4183 0.2994 0.2000 0.074 Uiso calc R 1 . . H
  H17B 0.4779 0.3267 0.2310 0.074 Uiso calc R 1 . . H
  C18 0.3453(4) 0.3268(3) 0.24196(13) 0.0671(14) Uani d . 1 . . C
  C19 0.3115(4) 0.4164(4) 0.23130(11) 0.0723(14) Uani d . 1 . . C
  H19A 0.2507 0.4248 0.2393 0.087 Uiso calc R 1 . . H
  H19B 0.3487 0.4631 0.2409 0.087 Uiso calc R 1 . . H
  C20 0.2747(3) 0.5017(3) 0.18277(11) 0.0588(12) Uani d . 1 . . C
  H20 0.2154 0.5104 0.1928 0.071 Uiso calc R 1 . . H
  C21 0.3317(4) 0.5810(4) 0.18989(12) 0.0695(14) Uani d . 1 . . C
  C22 0.2940(5) 0.6591(4) 0.20196(14) 0.097(2) Uani d . 1 . . C
  H22 0.2332 0.6607 0.2069 0.116 Uiso calc R 1 . . H
  C23 0.3454(9) 0.7345(6) 0.2067(2) 0.159(5) Uani d . 1 . . C
  H23 0.3189 0.7875 0.2139 0.191 Uiso calc R 1 . . H
  C24 0.4361(11) 0.7312(8) 0.2007(3) 0.190(8) Uani d . 1 . . C
  H24 0.4717 0.7815 0.2040 0.228 Uiso calc R 1 . . H
  C25 0.4719(7) 0.6541(8) 0.1901(3) 0.160(5) Uani d . 1 . . C
  H25 0.5333 0.6514 0.1863 0.192 Uiso calc R 1 . . H
  C26 0.4222(5) 0.5802(6) 0.18464(16) 0.107(2) Uani d . 1 . . C
  H26 0.4498 0.5281 0.1772 0.128 Uiso calc R 1 . . H
  C27 0.2656(4) 0.4857(3) 0.14437(12) 0.0671(14) Uani d . 1 . . C
  H27 0.3243 0.4697 0.1351 0.080 Uiso calc R 1 . . H
  C28 0.2325(4) 0.5690(4) 0.12718(12) 0.0688(14) Uani d . 1 . . C
  C29 0.1455(4) 0.5951(4) 0.13085(13) 0.0804(16) Uani d . 1 . . C
  H29 0.1061 0.5595 0.1431 0.096 Uiso calc R 1 . . H
  C30 0.1156(5) 0.6738(5) 0.11660(16) 0.098(2) Uani d . 1 . . C
  H30 0.0563 0.6913 0.1193 0.118 Uiso calc R 1 . . H
  C31 0.1742(6) 0.7267(5) 0.09828(17) 0.109(2) Uani d . 1 . . C
  H31 0.1542 0.7798 0.0886 0.130 Uiso calc R 1 . . H
  C32 0.2597(6) 0.7016(4) 0.09452(15) 0.099(2) Uani d . 1 . . C
  H32 0.2990 0.7368 0.0820 0.118 Uiso calc R 1 . . H
  C33 0.2895(4) 0.6230(4) 0.10927(13) 0.0770(15) Uani d . 1 . . C
  H33 0.3492 0.6066 0.1070 0.092 Uiso calc R 1 . . H
  C34 0.2358(4) 0.3281(3) 0.14051(11) 0.0726(15) Uani d . 1 . . C
  H34A 0.2987 0.3303 0.1466 0.087 Uiso calc R 1 . . H
  H34B 0.2309 0.2967 0.1191 0.087 Uiso calc R 1 . . H
  O7 0.4536(3) 0.3057(3) 0.11023(9) 0.1083(15) Uani d . 1 . . O
  O8 0.5044(2) 0.4280(2) 0.03993(8) 0.0699(10) Uani d . 1 . . O
  O9 0.3475(2) 0.3098(2) 0.03388(7) 0.0565(8) Uani d . 1 . . O
  C35 0.4435(3) 0.3296(4) 0.08148(12) 0.0637(13) Uani d . 1 . . C
  C36 0.4662(4) 0.4226(4) 0.07247(12) 0.0875(19) Uani d . 1 . . C
  H36A 0.4124 0.4590 0.0732 0.105 Uiso calc R 1 . . H
  H36B 0.5080 0.4464 0.0889 0.105 Uiso calc R 1 . . H
  C37 0.4603(3) 0.4886(3) 0.01774(12) 0.0653(13) Uani d . 1 . . C
  H37 0.3957 0.4788 0.0198 0.078 Uiso calc R 1 . . H
  C38 0.4795(3) 0.5853(3) 0.02684(12) 0.0628(13) Uani d . 1 . . C
  C39 0.5583(4) 0.6082(4) 0.04186(16) 0.0928(19) Uani d . 1 . . C
  H39 0.6007 0.5642 0.0464 0.111 Uiso calc R 1 . . H
  C40 0.5758(5) 0.6955(4) 0.05041(17) 0.108(2) Uani d . 1 . . C
  H40 0.6289 0.7095 0.0614 0.130 Uiso calc R 1 . . H
  C41 0.5165(5) 0.7619(5) 0.04302(17) 0.106(2) Uani d . 1 . . C
  H41 0.5297 0.8212 0.0481 0.127 Uiso calc R 1 . . H
  C42 0.4372(5) 0.7395(4) 0.02803(15) 0.0944(19) Uani d . 1 . . C
  H42 0.3958 0.7839 0.0229 0.113 Uiso calc R 1 . . H
  C43 0.4180(4) 0.6510(4) 0.02035(13) 0.0773(15) Uani d . 1 . . C
  H43 0.3631 0.6363 0.0108 0.093 Uiso calc R 1 . . H
  C44 0.4115(3) 0.2666(3) 0.05492(12) 0.0631(13) Uani d . 1 . . C
  H44A 0.4618 0.2466 0.0414 0.076 Uiso calc R 1 . . H
  H44B 0.3846 0.2146 0.0655 0.076 Uiso calc R 1 . . H
  C45 0.2999(3) 0.2475(3) 0.01325(10) 0.0485(10) Uani d . 1 . . C
  H45 0.3432 0.2087 0.0017 0.058 Uiso calc R 1 . . H
  C46 0.2391(3) 0.1899(3) 0.03493(10) 0.0481(11) Uani d . 1 . . C
  C47 0.2467(4) 0.0979(4) 0.03524(12) 0.0745(15) Uani d . 1 . . C
  H47 0.2877 0.0703 0.0210 0.089 Uiso calc R 1 . . H
  C48 0.1949(5) 0.0466(4) 0.05617(16) 0.098(2) Uani d . 1 . . C
  H48 0.2010 -0.0153 0.0561 0.118 Uiso calc R 1 . . H
  C49 0.1340(5) 0.0865(6) 0.07713(15) 0.096(2) Uani d . 1 . . C
  H49 0.0986 0.0517 0.0913 0.115 Uiso calc R 1 . . H
  C50 0.1252(4) 0.1763(5) 0.07716(13) 0.0816(18) Uani d . 1 . . C
  H50 0.0838 0.2029 0.0915 0.098 Uiso calc R 1 . . H
  C51 0.1767(3) 0.2293(4) 0.05626(11) 0.0633(14) Uani d . 1 . . C
  H51 0.1697 0.2911 0.0565 0.076 Uiso calc 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 0.083(3) 0.132(4) 0.160(4) 0.030(3) 0.031(3) 0.015(3)
  O2 0.064(2) 0.066(2) 0.080(2) -0.0023(18) -0.0084(19) 0.0021(19)
  O3 0.156(4) 0.106(3) 0.103(3) 0.032(3) 0.057(3) 0.039(3)
  O4 0.105(3) 0.053(2) 0.064(2) 0.0209(19) -0.017(2) -0.0075(18)
  O5 0.084(2) 0.072(2) 0.0486(17) 0.020(2) 0.0007(17) -0.0031(17)
  O6 0.095(3) 0.067(2) 0.107(3) 0.001(2) -0.042(2) 0.005(2)
  C1 0.059(3) 0.089(4) 0.072(3) 0.008(3) -0.014(3) -0.005(3)
  C2 0.065(4) 0.088(4) 0.090(4) -0.009(3) -0.005(3) 0.008(4)
  C3 0.071(4) 0.056(3) 0.064(3) -0.005(3) -0.002(3) 0.006(3)
  C4 0.077(3) 0.055(3) 0.061(3) -0.004(3) -0.012(3) 0.002(3)
  C5 0.131(6) 0.057(4) 0.084(4) -0.016(3) -0.007(4) 0.000(3)
  C6 0.192(8) 0.068(5) 0.104(5) -0.018(5) -0.034(6) -0.004(4)
  C7 0.179(8) 0.086(5) 0.088(5) 0.010(5) -0.035(5) -0.028(4)
  C8 0.148(6) 0.100(5) 0.057(3) 0.006(5) -0.015(4) -0.002(4)
  C9 0.126(5) 0.070(4) 0.056(3) -0.004(4) -0.009(3) 0.000(3)
  C10 0.078(4) 0.049(3) 0.050(3) -0.002(3) -0.006(3) -0.008(2)
  C11 0.070(3) 0.052(3) 0.058(3) 0.000(3) -0.006(3) -0.010(2)
  C12 0.083(4) 0.075(4) 0.065(3) 0.014(3) 0.012(3) 0.008(3)
  C13 0.104(5) 0.076(4) 0.079(4) 0.010(4) -0.010(4) 0.019(3)
  C14 0.096(5) 0.065(4) 0.103(5) 0.023(3) 0.005(4) -0.011(4)
  C15 0.099(5) 0.086(4) 0.074(4) 0.025(4) 0.004(4) -0.015(3)
  C16 0.087(4) 0.075(4) 0.064(3) 0.011(3) 0.001(3) -0.008(3)
  C17 0.067(3) 0.056(3) 0.062(3) -0.001(3) -0.010(3) -0.013(2)
  C18 0.084(4) 0.060(3) 0.057(3) 0.007(3) -0.004(3) -0.003(3)
  C19 0.087(4) 0.079(4) 0.052(3) 0.019(3) 0.008(3) 0.001(3)
  C20 0.060(3) 0.057(3) 0.060(3) 0.018(3) -0.001(2) 0.007(3)
  C21 0.088(4) 0.067(4) 0.053(3) -0.002(3) -0.013(3) 0.015(3)
  C22 0.149(6) 0.066(4) 0.076(4) 0.004(4) -0.023(4) 0.003(3)
  C23 0.289(15) 0.068(5) 0.121(6) -0.028(8) -0.105(9) 0.008(4)
  C24 0.299(18) 0.154(10) 0.118(8) -0.142(14) -0.131(11) 0.073(8)
  C25 0.142(8) 0.193(10) 0.144(8) -0.099(10) -0.055(7) 0.065(8)
  C26 0.080(5) 0.141(6) 0.099(5) -0.027(5) -0.015(4) 0.014(4)
  C27 0.074(3) 0.066(3) 0.061(3) 0.003(3) -0.012(3) -0.001(3)
  C28 0.085(4) 0.066(3) 0.055(3) 0.010(3) -0.016(3) -0.001(3)
  C29 0.087(5) 0.089(4) 0.065(3) 0.010(4) -0.008(3) 0.012(3)
  C30 0.090(5) 0.110(5) 0.094(4) 0.027(4) -0.008(4) 0.015(4)
  C31 0.152(7) 0.086(5) 0.088(4) 0.024(5) -0.031(5) 0.005(4)
  C32 0.144(7) 0.074(4) 0.078(4) -0.019(4) -0.019(4) -0.004(4)
  C33 0.093(4) 0.068(4) 0.070(3) -0.012(3) -0.006(3) -0.005(3)
  C34 0.095(4) 0.071(4) 0.052(3) 0.001(3) -0.014(3) -0.015(3)
  O7 0.148(4) 0.125(3) 0.053(2) -0.031(3) -0.023(2) 0.019(2)
  O8 0.090(3) 0.064(2) 0.055(2) -0.014(2) -0.0049(19) 0.0084(18)
  O9 0.0587(19) 0.0546(18) 0.0561(16) -0.0086(16) -0.0169(16) 0.0074(16)
  C35 0.061(3) 0.083(4) 0.048(3) 0.001(3) -0.007(2) 0.006(3)
  C36 0.141(5) 0.075(4) 0.047(3) -0.026(4) -0.001(3) -0.001(3)
  C37 0.066(3) 0.073(3) 0.057(3) -0.015(3) -0.008(3) 0.001(3)
  C38 0.059(3) 0.064(3) 0.065(3) -0.013(3) -0.002(3) 0.000(3)
  C39 0.087(5) 0.060(4) 0.131(5) -0.021(3) -0.019(4) -0.005(4)
  C40 0.106(5) 0.080(5) 0.138(6) -0.019(4) -0.048(5) 0.003(4)
  C41 0.130(6) 0.074(4) 0.113(5) -0.018(5) -0.018(5) -0.005(4)
  C42 0.129(6) 0.071(4) 0.082(4) 0.010(4) 0.008(4) 0.013(3)
  C43 0.083(4) 0.085(4) 0.064(3) -0.003(4) -0.001(3) 0.014(3)
  C44 0.065(3) 0.062(3) 0.062(3) -0.002(3) -0.015(3) 0.008(3)
  C45 0.049(2) 0.052(3) 0.045(2) -0.003(2) 0.001(2) 0.000(2)
  C46 0.055(3) 0.049(3) 0.040(2) -0.009(2) -0.011(2) -0.001(2)
  C47 0.098(4) 0.067(4) 0.059(3) -0.024(3) 0.001(3) -0.006(3)
  C48 0.132(6) 0.073(4) 0.089(4) -0.045(4) -0.004(5) 0.010(4)
  C49 0.103(5) 0.122(6) 0.064(4) -0.050(5) -0.008(4) 0.025(4)
  C50 0.060(3) 0.134(6) 0.050(3) -0.007(4) 0.005(3) 0.011(4)
  C51 0.063(3) 0.083(4) 0.044(2) 0.001(3) -0.001(3) 0.001(3)
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 C1 . 1.195(6) y
  O2 C2 . 1.408(6) y
  O2 C3 . 1.434(6) y
  O3 C18 . 1.206(6) y
  O4 C17 . 1.394(5) y
  O4 C10 . 1.436(5) y
  O5 C19 . 1.417(5) y
  O5 C20 . 1.430(5) y
  O6 C34 . 1.414(6) y
  O6 C27 . 1.428(6) y
  C1 C2 . 1.494(7) y
  C1 C34 . 1.502(7) y
  C3 C4 . 1.505(7) ?
  C3 C10 . 1.519(7) y
  C4 C5 . 1.365(7) ?
  C4 C9 . 1.366(7) ?
  C5 C6 . 1.366(8) ?
  C6 C7 . 1.380(10) ?
  C7 C8 . 1.370(9) ?
  C8 C9 . 1.364(7) ?
  C10 C11 . 1.491(7) ?
  C11 C16 . 1.378(7) ?
  C11 C12 . 1.395(7) ?
  C12 C13 . 1.377(7) ?
  C13 C14 . 1.372(7) ?
  C14 C15 . 1.362(8) ?
  C15 C16 . 1.365(7) ?
  C17 C18 . 1.490(7) y
  C18 C19 . 1.492(7) y
  C20 C21 . 1.486(7) ?
  C20 C27 . 1.544(6) y
  C21 C26 . 1.368(8) ?
  C21 C22 . 1.381(8) ?
  C22 C23 . 1.376(11) ?
  C23 C24 . 1.377(17) ?
  C24 C25 . 1.338(17) ?
  C25 C26 . 1.348(11) ?
  C27 C28 . 1.503(7) ?
  C28 C29 . 1.366(8) ?
  C28 C33 . 1.371(7) ?
  C29 C30 . 1.379(8) ?
  C30 C31 . 1.385(9) ?
  C31 C32 . 1.341(9) ?
  C32 C33 . 1.385(8) ?
  O7 C35 . 1.202(5) ?
  O8 C36 . 1.411(6) ?
  O8 C37 . 1.423(6) ?
  O9 C44 . 1.423(5) ?
  O9 C45 . 1.428(5) ?
  C35 C36 . 1.474(7) ?
  C35 C44 . 1.490(6) ?
  C37 C38 . 1.516(7) ?
  C37 C37 7 1.526(9) ?
  C38 C39 . 1.364(7) ?
  C38 C43 . 1.369(7) ?
  C39 C40 . 1.372(8) ?
  C40 C41 . 1.362(9) ?
  C41 C42 . 1.367(9) ?
  C42 C43 . 1.386(8) ?
  C45 C46 . 1.517(6) ?
  C45 C45 7 1.526(8) ?
  C46 C47 . 1.380(6) ?
  C46 C51 . 1.389(6) ?
  C47 C48 . 1.369(7) ?
  C48 C49 . 1.368(9) ?
  C49 C50 . 1.348(8) ?
  C50 C51 . 1.380(7) ?