#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008070.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_2008070
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  104
_journal_page_last  106
_publ_section_title
;
25,27-Dihydroxyethoxy-26,28-dipropoxy-tert-butylcalix[4]arene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Nissinen, Maija'
  'Parzuchowski, Pawel'
  'B\"ohmer, Volker'
  'Rokicki, Gabriel'
  'Rissanen, Kari'
_chemical_formula_moiety  'C54 H76 O6'
_chemical_formula_sum  'C54 H76 O6'
_chemical_formula_weight  821.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  15.593(3)
_cell_length_b  15.596(9)
_cell_length_c  20.041(6)
_cell_angle_alpha  90.00
_cell_angle_beta  95.12(2)
_cell_angle_gamma  90.00
_cell_volume  4854(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.124
_diffrn_ambient_temperature  173(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 0.24880(7) 0.65089(8) 0.32447(6) 0.0254(3) Uani d . 1 . . O
  O2 0.21928(8) 0.73933(8) 0.16893(6) 0.0273(3) Uani d . 1 . . O
  O3 0.05879(8) 0.86765(9) 0.14941(7) 0.0317(3) Uani d . 1 . . O
  O4 0.09899(8) 0.80674(8) 0.30912(6) 0.0279(3) Uani d . 1 . . O
  O5 0.03612(9) 0.69495(10) 0.15378(9) 0.0457(4) Uani d . 1 . . O
  HO5 0.0534 0.7445 0.1577 0.069 Uiso calc R 1 . . H
  C1 0.30409(11) 0.72124(11) 0.33367(9) 0.0224(4) Uani d . 1 . . C
  C2 0.36921(11) 0.73183(11) 0.29124(9) 0.0230(4) Uani d . 1 . . C
  C3 0.42643(11) 0.79961(12) 0.30303(9) 0.0251(4) Uani d . 1 . . C
  H3 0.4701 0.8067 0.2748 0.030 Uiso calc R 1 . . H
  C4 0.42104(12) 0.85722(11) 0.35532(9) 0.0254(4) Uani d . 1 . . C
  C5 0.35292(11) 0.84586(12) 0.39482(9) 0.0259(4) Uani d . 1 . . C
  H5 0.3470 0.8842 0.4297 0.031 Uiso calc R 1 . . H
  C6 0.29375(11) 0.78020(11) 0.38461(9) 0.0232(4) Uani d . 1 . . C
  C7 0.29437(11) 0.76385(12) 0.14218(9) 0.0237(4) Uani d . 1 . . C
  C8 0.28992(11) 0.82515(12) 0.09134(9) 0.0247(4) Uani d . 1 . . C
  C9 0.36551(11) 0.84650(12) 0.06370(9) 0.0262(4) Uani d . 1 . . C
  H9 0.3634 0.8873 0.0297 0.031 Uiso calc R 1 . . H
  C10 0.44435(11) 0.80929(11) 0.08482(9) 0.0246(4) Uani d . 1 . . C
  C11 0.44621(11) 0.75120(11) 0.13778(9) 0.0246(4) Uani d . 1 . . C
  H11 0.4985 0.7269 0.1537 0.029 Uiso calc R 1 . . H
  C12 0.37208(11) 0.72843(11) 0.16754(9) 0.0233(4) Uani d . 1 . . C
  C13 0.12001(11) 0.93152(12) 0.16335(9) 0.0239(4) Uani d . 1 . . C
  C14 0.11208(11) 0.98708(12) 0.21700(9) 0.0245(4) Uani d . 1 . . C
  C15 0.17001(12) 1.05491(12) 0.22633(9) 0.0277(4) Uani d . 1 . . C
  H15 0.1644 1.0930 0.2614 0.033 Uiso calc R 1 . . H
  C16 0.23581(12) 1.06751(12) 0.18512(9) 0.0287(4) Uani d . 1 . . C
  C17 0.24502(12) 1.00650(12) 0.13584(9) 0.0282(4) Uani d . 1 . . C
  H17 0.2909 1.0118 0.1095 0.034 Uiso calc R 1 . . H
  C18 0.18913(11) 0.93810(12) 0.12406(9) 0.0257(4) Uani d . 1 . . C
  C19 0.11456(11) 0.87485(11) 0.35332(9) 0.0234(4) Uani d . 1 . . C
  C20 0.16552(11) 0.86187(11) 0.41310(9) 0.0236(4) Uani d . 1 . . C
  C21 0.17696(11) 0.93070(12) 0.45774(9) 0.0252(4) Uani d . 1 . . C
  H21 0.2098 0.9222 0.4982 0.030 Uiso calc R 1 . . H
  C22 0.14148(11) 1.01094(12) 0.44423(9) 0.0251(4) Uani d . 1 . . C
  C23 0.09605(11) 1.02268(12) 0.38156(9) 0.0253(4) Uani d . 1 . . C
  H23 0.0738 1.0766 0.3704 0.030 Uiso calc R 1 . . H
  C24 0.08304(11) 0.95640(12) 0.33532(9) 0.0249(4) Uani d . 1 . . C
  C25 0.37674(12) 0.67450(11) 0.23066(9) 0.0246(4) Uani d . 1 . . C
  H25A 0.4310 0.6437 0.2357 0.030 Uiso calc R 1 . . H
  H25B 0.3304 0.6328 0.2275 0.030 Uiso calc R 1 . . H
  C26 0.20615(12) 0.87136(13) 0.07145(9) 0.0285(4) Uani d . 1 . . C
  H26A 0.1592 0.8304 0.0671 0.034 Uiso calc R 1 . . H
  H26B 0.2093 0.8991 0.0284 0.034 Uiso calc R 1 . . H
  C27 0.04304(11) 0.97468(13) 0.26501(9) 0.0269(4) Uani d . 1 . . C
  H27A 0.0079 1.0260 0.2654 0.032 Uiso calc R 1 . . H
  H27B 0.0060 0.9273 0.2498 0.032 Uiso calc R 1 . . H
  C28 0.21640(11) 0.77947(12) 0.42636(9) 0.0253(4) Uani d . 1 . . C
  H28A 0.1801 0.7303 0.4143 0.030 Uiso calc R 1 . . H
  H28B 0.2359 0.7753 0.4736 0.030 Uiso calc R 1 . . H
  C29 0.28326(14) 0.57695(13) 0.36067(11) 0.0368(5) Uani d . 1 . . C
  H29A 0.2843 0.5875 0.4084 0.044 Uiso calc R 1 . . H
  H29B 0.3420 0.5671 0.3501 0.044 Uiso calc R 1 . . H
  C30 0.22984(15) 0.49875(14) 0.34276(13) 0.0464(6) Uani d . 1 . . C
  H30A 0.2471 0.4535 0.3743 0.056 Uiso calc R 1 . . H
  H30B 0.1700 0.5121 0.3477 0.056 Uiso calc R 1 . . H
  C31 0.2368(2) 0.46593(17) 0.27312(16) 0.0665(8) Uani d . 1 . . C
  H31A 0.2162 0.5088 0.2413 0.100 Uiso calc R 1 . . H
  H31B 0.2028 0.4149 0.2662 0.100 Uiso calc R 1 . . H
  H31C 0.2959 0.4531 0.2674 0.100 Uiso calc R 1 . . H
  C32 0.18422(13) 0.66302(13) 0.13686(10) 0.0341(5) Uani d . 1 . . C
  H32A 0.2262 0.6170 0.1416 0.041 Uiso calc R 1 . . H
  H32B 0.1699 0.6736 0.0895 0.041 Uiso calc R 1 . . H
  C33 0.10513(13) 0.63830(14) 0.16927(11) 0.0376(5) Uani d . 1 . . C
  H33A 0.0878 0.5810 0.1548 0.045 Uiso calc R 1 . . H
  H33B 0.1185 0.6369 0.2175 0.045 Uiso calc R 1 . . H
  C34 -0.01935(14) 0.89485(18) 0.11589(10) 0.0570(7) Uani d D 1 . . C
  H34A -0.0285 0.9548 0.1261 0.068 Uiso calc R 1 A 1 H
  H34B -0.0661 0.8622 0.1322 0.068 Uiso calc R 1 A 1 H
  C35 -0.02130(18) 0.8839(2) 0.03975(10) 0.0448(9) Uani d PD 0.792(6) B 1 C
  H35A -0.0064 0.8254 0.0289 0.054 Uiso calc PR 0.792(6) B 1 H
  H35B 0.0199 0.9222 0.0218 0.054 Uiso calc PR 0.792(6) B 1 H
  C35B -0.0888(6) 0.8513(7) 0.0680(6) 0.067(5) Uani d PD 0.208(6) B 2 C
  H35C -0.0671 0.7969 0.0533 0.080 Uiso calc PR 0.208(6) B 2 H
  H35D -0.1391 0.8399 0.0918 0.080 Uiso calc PR 0.208(6) B 2 H
  C36 -0.1138(2) 0.9052(2) 0.00914(14) 0.0745(9) Uani d . 1 . . C
  H36A -0.1169 0.8985 -0.0386 0.112 Uiso calc R 1 C 1 H
  H36B -0.1277 0.9633 0.0199 0.112 Uiso calc R 1 C 1 H
  H36C -0.1541 0.8670 0.0273 0.112 Uiso calc R 1 C 1 H
  C37 0.01519(14) 0.76941(15) 0.31093(12) 0.0453(6) Uani d D 1 . . C
  H37A -0.0034 0.7468 0.2669 0.054 Uiso calc R 1 D 1 H
  H37B -0.0251 0.8140 0.3210 0.054 Uiso calc R 1 D 1 H
  O6 0.06611(11) 0.63095(11) 0.34668(10) 0.0487(5) Uani d P 0.899(3) E 1 O
  H6 0.1130 0.6494 0.3377 0.073 Uiso calc PR 0.899(3) E 1 H
  C38 0.01194(16) 0.70027(16) 0.36045(14) 0.0426(6) Uani d P 0.899(3) E 1 C
  H38A 0.0294 0.7227 0.4047 0.051 Uiso calc PR 0.899(3) E 1 H
  H38B -0.0468 0.6799 0.3604 0.051 Uiso calc PR 0.899(3) E 1 H
  O6B -0.0830(8) 0.7725(10) 0.2432(6) 0.040(4) Uani d PD 0.101(3) E 2 O
  H6B -0.0406 0.7461 0.2330 0.061 Uiso calc PR 0.101(3) E 2 H
  C38B -0.0828(2) 0.7750(15) 0.3146(9) 0.0426(6) Uani d PD 0.101(3) E 2 C
  H38C -0.1085 0.7255 0.3343 0.051 Uiso calc PR 0.101(3) E 2 H
  H38D -0.1029 0.8284 0.3325 0.051 Uiso calc PR 0.101(3) E 2 H
  C39 0.48432(13) 0.93141(13) 0.36986(10) 0.0326(4) Uani d . 1 . . C
  C40 0.54594(16) 0.94150(15) 0.31550(12) 0.0478(6) Uani d . 1 . . C
  H40A 0.5802 0.8906 0.3135 0.072 Uiso calc R 1 . . H
  H40B 0.5829 0.9899 0.3257 0.072 Uiso calc R 1 . . H
  H40C 0.5136 0.9504 0.2730 0.072 Uiso calc R 1 . . H
  C41 0.53751(15) 0.91530(15) 0.43677(12) 0.0463(6) Uani d . 1 . . C
  H41A 0.5709 0.8640 0.4336 0.070 Uiso calc R 1 . . H
  H41B 0.4996 0.9088 0.4716 0.070 Uiso calc R 1 . . H
  H41C 0.5754 0.9630 0.4470 0.070 Uiso calc R 1 . . H
  C42 0.43395(17) 1.01558(14) 0.37505(13) 0.0471(6) Uani d . 1 . . C
  H42A 0.4736 1.0627 0.3805 0.071 Uiso calc R 1 . . H
  H42B 0.4005 1.0129 0.4129 0.071 Uiso calc R 1 . . H
  H42C 0.3964 1.0237 0.3349 0.071 Uiso calc R 1 . . H
  C43 0.52541(12) 0.83663(13) 0.05267(10) 0.0302(4) Uani d . 1 . . C
  C44 0.50917(14) 0.83291(15) -0.02362(10) 0.0411(5) Uani d . 1 . . C
  H44A 0.5610 0.8478 -0.0434 0.062 Uiso calc R 1 . . H
  H44B 0.4644 0.8727 -0.0383 0.062 Uiso calc R 1 . . H
  H44C 0.4919 0.7759 -0.0371 0.062 Uiso calc R 1 . . H
  C45 0.54653(15) 0.92895(15) 0.07412(12) 0.0450(5) Uani d . 1 . . C
  H45A 0.5601 0.9310 0.1218 0.067 Uiso calc R 1 . . H
  H45B 0.4977 0.9650 0.0619 0.067 Uiso calc R 1 . . H
  H45C 0.5950 0.9488 0.0521 0.067 Uiso calc R 1 . . H
  C46 0.60250(13) 0.77981(16) 0.07409(13) 0.0484(6) Uani d . 1 . . C
  H46A 0.6167 0.7853 0.1215 0.073 Uiso calc R 1 . . H
  H46B 0.6509 0.7972 0.0509 0.073 Uiso calc R 1 . . H
  H46C 0.5885 0.7212 0.0634 0.073 Uiso calc R 1 . . H
  C47 0.29510(14) 1.14614(14) 0.19081(10) 0.0385(5) Uani d . 1 . . C
  C48 0.27323(16) 1.20297(15) 0.12893(13) 0.0528(6) Uani d . 1 . . C
  H48A 0.2149 1.2227 0.1286 0.079 Uiso calc R 1 . . H
  H48B 0.2797 1.1703 0.0891 0.079 Uiso calc R 1 . . H
  H48C 0.3115 1.2513 0.1305 0.079 Uiso calc R 1 . . H
  C49 0.38939(15) 1.11913(18) 0.19172(13) 0.0522(6) Uani d . 1 . . C
  H49A 0.4253 1.1692 0.1938 0.078 Uiso calc R 1 . . H
  H49B 0.3977 1.0875 0.1517 0.078 Uiso calc R 1 . . H
  H49C 0.4044 1.0837 0.2302 0.078 Uiso calc R 1 . . H
  C50 0.2847(2) 1.19866(18) 0.25374(14) 0.0640(8) Uani d . 1 . . C
  H50A 0.2976 1.1634 0.2926 0.096 Uiso calc R 1 . . H
  H50B 0.2266 1.2191 0.2529 0.096 Uiso calc R 1 . . H
  H50C 0.3235 1.2466 0.2554 0.096 Uiso calc R 1 . . H
  C51 0.15271(12) 1.08663(12) 0.49310(10) 0.0307(4) Uani d . 1 . . C
  C52 0.20486(19) 1.15655(16) 0.46197(13) 0.0583(7) Uani d . 1 . . C
  H52A 0.1751 1.1749 0.4204 0.087 Uiso calc R 1 . . H
  H52B 0.2604 1.1343 0.4538 0.087 Uiso calc R 1 . . H
  H52C 0.2119 1.2044 0.4921 0.087 Uiso calc R 1 . . H
  C53 0.19953(17) 1.06081(16) 0.56021(12) 0.0519(6) Uani d . 1 . . C
  H53A 0.2035 1.1094 0.5897 0.078 Uiso calc R 1 . . H
  H53B 0.2563 1.0410 0.5533 0.078 Uiso calc R 1 . . H
  H53C 0.1682 1.0158 0.5798 0.078 Uiso calc R 1 . . H
  C54 0.06505(15) 1.12212(16) 0.50707(12) 0.0467(6) Uani d . 1 . . C
  H54A 0.0332 1.0787 0.5282 0.070 Uiso calc R 1 . . H
  H54B 0.0340 1.1390 0.4657 0.070 Uiso calc R 1 . . H
  H54C 0.0728 1.1709 0.5362 0.070 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 0.0243(6) 0.0210(6) 0.0311(7) -0.0009(5) 0.0042(5) 0.0015(5)
  O2 0.0216(6) 0.0323(7) 0.0291(7) -0.0044(5) 0.0083(5) -0.0077(6)
  O3 0.0203(6) 0.0371(8) 0.0370(7) -0.0004(6) -0.0014(5) -0.0094(6)
  O4 0.0266(7) 0.0278(7) 0.0299(7) -0.0005(5) 0.0060(5) -0.0066(5)
  O5 0.0288(8) 0.0379(8) 0.0707(11) -0.0050(6) 0.0054(7) -0.0054(8)
  C1 0.0205(8) 0.0198(9) 0.0267(9) 0.0019(7) 0.0002(7) 0.0039(7)
  C2 0.0245(9) 0.0198(9) 0.0248(9) 0.0052(7) 0.0029(7) 0.0026(7)
  C3 0.0232(9) 0.0257(10) 0.0271(9) 0.0022(7) 0.0062(7) 0.0036(8)
  C4 0.0270(9) 0.0219(9) 0.0271(9) 0.0011(7) 0.0008(7) 0.0029(7)
  C5 0.0283(9) 0.0241(9) 0.0254(9) 0.0042(8) 0.0032(7) -0.0010(7)
  C6 0.0237(9) 0.0244(9) 0.0216(9) 0.0057(7) 0.0028(7) 0.0039(7)
  C7 0.0224(9) 0.0258(9) 0.0236(9) -0.0027(7) 0.0053(7) -0.0075(7)
  C8 0.0226(9) 0.0293(10) 0.0221(9) 0.0025(8) 0.0012(7) -0.0069(7)
  C9 0.0296(10) 0.0255(10) 0.0239(9) 0.0004(8) 0.0046(7) 0.0001(8)
  C10 0.0238(9) 0.0240(9) 0.0265(9) -0.0014(7) 0.0050(7) -0.0048(7)
  C11 0.0208(9) 0.0231(9) 0.0300(10) 0.0026(7) 0.0033(7) -0.0027(7)
  C12 0.0257(9) 0.0202(9) 0.0243(9) -0.0006(7) 0.0037(7) -0.0048(7)
  C13 0.0204(9) 0.0254(9) 0.0252(9) 0.0044(7) -0.0020(7) 0.0012(7)
  C14 0.0224(9) 0.0269(9) 0.0240(9) 0.0072(7) 0.0004(7) 0.0029(7)
  C15 0.0320(10) 0.0252(10) 0.0256(9) 0.0036(8) 0.0013(8) -0.0009(8)
  C16 0.0299(10) 0.0284(10) 0.0273(10) -0.0008(8) -0.0006(8) 0.0060(8)
  C17 0.0247(9) 0.0344(11) 0.0261(9) 0.0023(8) 0.0054(7) 0.0050(8)
  C18 0.0241(9) 0.0309(10) 0.0213(9) 0.0070(8) -0.0026(7) 0.0027(8)
  C19 0.0209(9) 0.0254(9) 0.0251(9) -0.0008(7) 0.0084(7) -0.0041(7)
  C20 0.0216(9) 0.0245(9) 0.0259(9) -0.0004(7) 0.0095(7) 0.0002(7)
  C21 0.0220(9) 0.0304(10) 0.0241(9) 0.0008(8) 0.0061(7) 0.0002(8)
  C22 0.0202(9) 0.0278(10) 0.0283(9) -0.0019(7) 0.0073(7) -0.0016(8)
  C23 0.0218(9) 0.0227(9) 0.0325(10) 0.0030(7) 0.0085(7) -0.0002(8)
  C24 0.0186(8) 0.0300(10) 0.0269(9) 0.0015(7) 0.0072(7) 0.0005(8)
  C25 0.0253(9) 0.0203(9) 0.0289(10) 0.0013(7) 0.0065(7) -0.0023(7)
  C26 0.0238(9) 0.0376(11) 0.0240(9) 0.0053(8) 0.0015(7) -0.0023(8)
  C27 0.0211(9) 0.0312(10) 0.0285(10) 0.0057(8) 0.0026(7) -0.0023(8)
  C28 0.0259(9) 0.0257(9) 0.0252(9) 0.0001(7) 0.0071(7) 0.0008(8)
  C29 0.0378(11) 0.0275(11) 0.0453(12) 0.0017(9) 0.0052(9) 0.0086(9)
  C30 0.0397(12) 0.0305(12) 0.0703(16) -0.0034(9) 0.0115(11) 0.0094(11)
  C31 0.0753(19) 0.0409(15) 0.083(2) -0.0087(13) 0.0052(15) -0.0098(14)
  C32 0.0296(10) 0.0363(11) 0.0369(11) -0.0096(9) 0.0065(8) -0.0090(9)
  C33 0.0303(11) 0.0370(12) 0.0464(12) -0.0057(9) 0.0085(9) -0.0012(10)
  C34 0.0307(12) 0.0625(16) 0.0735(17) 0.0144(11) -0.0201(11) -0.0272(14)
  C35 0.0416(18) 0.0499(18) 0.0410(17) 0.0104(14) -0.0065(13) -0.0028(13)
  C35B 0.078(10) 0.051(8) 0.076(10) 0.026(7) 0.028(8) 0.002(7)
  C36 0.085(2) 0.075(2) 0.0557(17) 0.0234(17) -0.0379(15) -0.0056(15)
  C37 0.0386(12) 0.0452(13) 0.0534(14) -0.0112(10) 0.0111(10) -0.0199(11)
  O6 0.0389(10) 0.0339(9) 0.0755(13) -0.0031(8) 0.0170(9) -0.0034(9)
  C38 0.0343(13) 0.0385(14) 0.0564(15) -0.0025(11) 0.0120(11) -0.0060(12)
  O6B 0.024(7) 0.055(10) 0.042(8) -0.009(7) 0.001(6) -0.011(7)
  C38B 0.0343(13) 0.0385(14) 0.0564(15) -0.0025(11) 0.0120(11) -0.0060(12)
  C39 0.0338(11) 0.0260(10) 0.0388(11) -0.0058(8) 0.0074(9) -0.0024(8)
  C40 0.0500(14) 0.0391(13) 0.0573(14) -0.0190(11) 0.0207(11) -0.0048(11)
  C41 0.0392(12) 0.0444(13) 0.0544(14) -0.0137(10) -0.0016(10) -0.0059(11)
  C42 0.0614(15) 0.0259(11) 0.0556(14) -0.0039(10) 0.0137(12) -0.0003(10)
  C43 0.0256(9) 0.0314(10) 0.0346(10) -0.0013(8) 0.0085(8) 0.0038(8)
  C44 0.0385(12) 0.0488(13) 0.0384(12) -0.0014(10) 0.0175(9) 0.0011(10)
  C45 0.0409(12) 0.0422(13) 0.0525(14) -0.0132(10) 0.0074(10) -0.0013(11)
  C46 0.0266(11) 0.0589(15) 0.0624(15) 0.0067(10) 0.0191(10) 0.0204(12)
  C47 0.0425(12) 0.0365(12) 0.0358(11) -0.0111(9) -0.0011(9) 0.0055(9)
  C48 0.0539(14) 0.0413(13) 0.0611(15) -0.0143(11) -0.0073(12) 0.0207(12)
  C49 0.0401(13) 0.0632(16) 0.0512(14) -0.0164(12) -0.0067(10) 0.0173(12)
  C50 0.0810(19) 0.0498(16) 0.0617(17) -0.0319(14) 0.0087(14) -0.0135(13)
  C51 0.0332(10) 0.0279(10) 0.0316(10) -0.0022(8) 0.0057(8) -0.0054(8)
  C52 0.0771(18) 0.0420(14) 0.0594(16) -0.0272(13) 0.0258(14) -0.0158(12)
  C53 0.0652(16) 0.0419(13) 0.0458(13) 0.0045(12) -0.0098(12) -0.0158(11)
  C54 0.0461(13) 0.0484(14) 0.0467(13) 0.0080(11) 0.0099(10) -0.0205(11)
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 . 1.397(2) yes
  O1 C29 . 1.441(2) no
  O2 C7 . 1.384(2) yes
  O2 C32 . 1.437(2) no
  O3 C13 . 1.391(2) yes
  O3 C34 . 1.403(2) no
  O4 C19 . 1.391(2) yes
  O4 C37 . 1.434(2) no
  O5 C33 . 1.406(3) no
  C1 C2 . 1.391(2) no
  C1 C6 . 1.394(3) no
  C2 C3 . 1.390(3) no
  C2 C25 . 1.521(2) no
  C3 C4 . 1.389(3) no
  C4 C5 . 1.392(3) no
  C4 C39 . 1.532(3) no
  C5 C6 . 1.381(3) no
  C6 C28 . 1.528(2) no
  C7 C12 . 1.386(3) no
  C7 C8 . 1.394(3) no
  C8 C9 . 1.387(3) no
  C8 C26 . 1.514(2) no
  C9 C10 . 1.391(3) no
  C10 C11 . 1.394(3) no
  C10 C43 . 1.530(2) no
  C11 C12 . 1.393(3) no
  C12 C25 . 1.515(3) no
  C13 C18 . 1.394(3) no
  C13 C14 . 1.395(3) no
  C14 C15 . 1.393(3) no
  C14 C27 . 1.519(3) no
  C15 C16 . 1.387(3) no
  C16 C17 . 1.388(3) no
  C16 C47 . 1.534(3) no
  C17 C18 . 1.384(3) no
  C18 C26 . 1.522(3) no
  C19 C20 . 1.392(3) no
  C19 C24 . 1.399(3) no
  C20 C21 . 1.399(3) no
  C20 C28 . 1.521(3) no
  C21 C22 . 1.385(3) no
  C22 C23 . 1.398(3) no
  C22 C51 . 1.534(3) no
  C23 C24 . 1.391(3) no
  C24 C27 . 1.516(3) no
  C29 C30 . 1.502(3) no
  C30 C31 . 1.500(4) no
  C32 C33 . 1.495(3) no
  C34 C35 . 1.5330(11) no
  C34 C35B . 1.5386(11) no
  C35 C36 . 1.552(4) no
  C35B C36 . 1.473(13) no
  C37 C38 . 1.469(4) no
  C37 C38B . 1.5394(11) no
  O6 C38 . 1.414(3) no
  O6B C38B . 1.432(16) no
  C39 C40 . 1.524(3) no
  C39 C41 . 1.533(3) no
  C39 C42 . 1.538(3) no
  C43 C46 . 1.524(3) no
  C43 C44 . 1.528(3) no
  C43 C45 . 1.530(3) no
  C47 C50 . 1.524(3) no
  C47 C49 . 1.528(3) no
  C47 C48 . 1.538(3) no
  C51 C54 . 1.524(3) no
  C51 C53 . 1.526(3) no
  C51 C52 . 1.526(3) no
_cod_database_code 2008070