#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013225.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_2013225
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o68
_journal_page_last  o70
_publ_section_title
;
14\b-Hydroxy-3\b-O-(L-thevetoyl)-5\b-card-20(22)-enolide methanol solvate
monohydrate and
3\b-O-(L-2'-o-acetylthevetoyl)-14\b-hydroxy-5\b-card-20(22)-enolide
;
loop_
_publ_author_name
  'Suchada Chantrapromma'
  'Anwar Usman'
  'Hoong-Kun Fun'
  'Surat Laphookhieo'
  'Chatchanok Karalai'
  'Yanisa Rat-a-pa'
  'Kan Chantrapromma'
_chemical_formula_moiety  '2C30 H46 O8, C H4 O, H2 O'
_chemical_formula_sum  'C61 H98 O18'
_chemical_formula_iupac  '2C30 H46 O8, C H4 O, H2 O'
_chemical_formula_weight  1119.39
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  10.4353(5)
_cell_length_b  10.4491(5)
_cell_length_c  14.8760(7)
_cell_angle_alpha  92.4120(10)
_cell_angle_beta  101.4710(10)
_cell_angle_gamma  109.5990(10)
_cell_volume  1487.10(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.250
_diffrn_ambient_temperature  213(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
  O1A 2.0161(5) -0.3352(5) 1.3098(3) 0.0426(12) Uani d . 1 . . O
  O2A 1.2261(3) 0.2619(3) 1.0060(2) 0.0185(8) Uani d . 1 . . O
  O3A 0.9814(3) 0.1861(4) 0.9698(3) 0.0220(8) Uani d . 1 . . O
  O4A 2.1558(7) -0.3886(7) 1.2351(4) 0.0759(14) Uani d . 1 . . O
  O5A 1.7495(3) -0.0856(3) 1.2920(2) 0.0169(7) Uani d . 1 . . O
  H5AA 1.7064 -0.0747 1.3304 0.025 Uiso calc R 1 . . H
  O6A 1.2410(4) 0.5050(4) 1.0947(3) 0.0315(10) Uani d . 1 . . O
  H6AA 1.2263 0.5414 1.1396 0.047 Uiso calc R 1 . . H
  O7A 1.0606(4) 0.5924(4) 0.9477(3) 0.0299(9) Uani d . 1 . . O
  O8A 0.9493(4) 0.3986(4) 0.7860(3) 0.0326(10) Uani d . 1 . . O
  H8AA 0.9437 0.4750 0.7853 0.049 Uiso calc R 1 . . H
  C1A 1.4814(6) 0.2168(6) 0.9897(4) 0.0234(12) Uani d . 1 . . C
  H1A 1.4805 0.3094 0.9909 0.028 Uiso calc R 1 . . H
  H1B 1.5414 0.2085 0.9493 0.028 Uiso calc R 1 . . H
  C2A 1.3339(6) 0.1181(6) 0.9484(4) 0.0258(12) Uani d . 1 . . C
  H2A 1.3343 0.0255 0.9420 0.031 Uiso calc R 1 . . H
  H2B 1.3010 0.1402 0.8874 0.031 Uiso calc R 1 . . H
  C3A 1.2356(5) 0.1267(5) 1.0097(4) 0.0206(11) Uani d . 1 . . C
  H3A 1.1431 0.0572 0.9849 0.025 Uiso calc R 1 . . H
  C4A 1.2910(5) 0.1038(5) 1.1081(4) 0.0192(11) Uani d . 1 . . C
  H4A 1.2866 0.0097 1.1085 0.023 Uiso calc R 1 . . H
  H4B 1.2309 0.1178 1.1467 0.023 Uiso calc R 1 . . H
  C5A 1.4434(5) 0.2000(5) 1.1503(4) 0.0189(11) Uani d . 1 . . C
  H5A 1.4425 0.2935 1.1544 0.023 Uiso calc R 1 . . H
  C6A 1.4930(6) 0.1722(6) 1.2486(4) 0.0222(11) Uani d . 1 . . C
  H6A 1.4216 0.1666 1.2828 0.027 Uiso calc R 1 . . H
  H6B 1.5766 0.2479 1.2789 0.027 Uiso calc R 1 . . H
  C7A 1.5243(5) 0.0396(5) 1.2506(4) 0.0205(11) Uani d . 1 . . C
  H7A 1.4378 -0.0372 1.2285 0.025 Uiso calc R 1 . . H
  H7B 1.5628 0.0301 1.3138 0.025 Uiso calc R 1 . . H
  C8A 1.6278(5) 0.0347(5) 1.1909(4) 0.0169(10) Uani d . 1 . . C
  H8A 1.7142 0.1126 1.2156 0.020 Uiso calc R 1 . . H
  C9A 1.5715(5) 0.0574(5) 1.0911(4) 0.0166(10) Uani d . 1 . . C
  H9A 1.4800 -0.0150 1.0692 0.020 Uiso calc R 1 . . H
  C10A 1.5455(5) 0.1952(5) 1.0880(4) 0.0169(10) Uani d . 1 . . C
  C11A 1.6624(6) 0.0387(6) 1.0275(4) 0.0251(12) Uani d . 1 . . C
  H11A 1.7515 0.1134 1.0433 0.030 Uiso calc R 1 . . H
  H11B 1.6178 0.0423 0.9643 0.030 Uiso calc R 1 . . H
  C12A 1.6873(6) -0.0972(6) 1.0339(4) 0.0220(11) Uani d . 1 . . C
  H12B 1.7465 -0.1033 0.9925 0.026 Uiso calc R 1 . . H
  H12A 1.5985 -0.1715 1.0129 0.026 Uiso calc R 1 . . H
  C13A 1.7556(5) -0.1159(5) 1.1317(3) 0.0161(10) Uani d . 1 . . C
  C14A 1.6652(5) -0.0956(5) 1.1996(3) 0.0134(10) Uani d . 1 . . C
  C15A 1.5415(5) -0.2312(5) 1.1799(4) 0.0184(10) Uani d . 1 . . C
  H15A 1.4976 -0.2468 1.2321 0.022 Uiso calc R 1 . . H
  H15B 1.4724 -0.2306 1.1257 0.022 Uiso calc R 1 . . H
  C16A 1.6026(5) -0.3418(5) 1.1634(4) 0.0250(12) Uani d . 1 . . C
  H16A 1.5374 -0.4138 1.1163 0.030 Uiso calc R 1 . . H
  H16B 1.6224 -0.3818 1.2198 0.030 Uiso calc R 1 . . H
  C27A 0.9609(5) 0.3633(6) 0.8770(4) 0.0205(11) Uani d . 1 . . C
  H27A 0.8768 0.3608 0.8978 0.025 Uiso calc R 1 . . H
  C28A 0.9726(5) 0.2223(6) 0.8777(4) 0.0232(11) Uani d . 1 . . C
  H28A 1.0569 0.2240 0.8574 0.028 Uiso calc R 1 . . H
  C29A 0.8465(7) 0.1119(6) 0.8178(5) 0.0379(15) Uani d . 1 . . C
  H29A 0.8572 0.0247 0.8232 0.057 Uiso calc R 1 . . H
  H29B 0.8382 0.1301 0.7546 0.057 Uiso calc R 1 . . H
  H29C 0.7640 0.1110 0.8375 0.057 Uiso calc R 1 . . H
  C30A 1.1829(8) 0.7144(7) 0.9615(7) 0.059(2) Uani d . 1 . . C
  H30A 1.1550 0.7929 0.9555 0.088 Uiso calc R 1 . . H
  H30B 1.2351 0.7089 0.9160 0.088 Uiso calc R 1 . . H
  H30C 1.2400 0.7226 1.0221 0.088 Uiso calc R 1 . . H
  C17A 1.7390(5) -0.2706(5) 1.1312(4) 0.0184(10) Uani d . 1 . . C
  H17A 1.7241 -0.3077 1.0668 0.022 Uiso calc R 1 . . H
  C18A 1.9056(5) -0.0168(5) 1.1586(4) 0.0229(12) Uani d . 1 . . C
  H18A 1.9505 -0.0195 1.1085 0.034 Uiso calc R 1 . . H
  H18B 1.9547 -0.0426 1.2123 0.034 Uiso calc R 1 . . H
  H18C 1.9063 0.0742 1.1719 0.034 Uiso calc R 1 . . H
  C19A 1.6830(6) 0.3179(5) 1.1217(5) 0.0303(13) Uani d . 1 . . C
  H19A 1.6639 0.4015 1.1187 0.045 Uiso calc R 1 . . H
  H19B 1.7463 0.3167 1.0831 0.045 Uiso calc R 1 . . H
  H19C 1.7245 0.3118 1.1843 0.045 Uiso calc R 1 . . H
  C20A 1.8615(5) -0.2999(5) 1.1857(4) 0.0181(10) Uani d . 1 . . C
  C21A 1.8942(7) -0.2997(7) 1.2870(4) 0.0362(15) Uani d . 1 . . C
  H21A 1.9111 -0.2099 1.3177 0.043 Uiso calc R 1 . . H
  H21B 1.8171 -0.3658 1.3062 0.043 Uiso calc R 1 . . H
  C22A 1.9578(6) -0.3324(7) 1.1527(5) 0.0389(16) Uani d . 1 . . C
  H22A 1.9627 -0.3396 1.0910 0.047 Uiso calc R 1 . . H
  C23A 2.0553(7) -0.3551(7) 1.2317(6) 0.0453(19) Uani d . 1 . . C
  C24A 1.1064(5) 0.2701(5) 1.0319(4) 0.0188(11) Uani d . 1 . . C
  H24A 1.1055 0.2398 1.0933 0.023 Uiso calc R 1 . . H
  C25A 1.1127(5) 0.4190(5) 1.0378(4) 0.0194(11) Uani d . 1 . . C
  H25A 1.0379 0.4243 1.0668 0.023 Uiso calc R 1 . . H
  C26A 1.0884(5) 0.4656(5) 0.9435(4) 0.0188(11) Uani d . 1 . . C
  H26A 1.1712 0.4791 0.9181 0.023 Uiso calc R 1 . . H
  O1B -0.2081(5) 1.4189(5) 0.3855(3) 0.0403(11) Uani d . 1 . . O
  O2B 0.5356(3) 0.7835(3) 0.6799(3) 0.0191(8) Uani d . 1 . . O
  O3B 0.4774(4) 0.5622(4) 0.7218(3) 0.0216(8) Uani d . 1 . . O
  O4B -0.2250(8) 1.5955(7) 0.4611(4) 0.0759(14) Uani d . 1 . . O
  O5B 0.0242(4) 1.1472(4) 0.4041(2) 0.0213(8) Uani d . 1 . . O
  H5BB -0.0468 1.0837 0.3783 0.032 Uiso calc R 1 . . H
  O6B 0.7317(4) 0.7457(4) 0.5927(3) 0.0291(9) Uani d . 1 . . O
  H6BB 0.7478 0.7056 0.5502 0.044 Uiso calc R 1 . . H
  O7B 0.8950(4) 0.6504(4) 0.7430(3) 0.0281(9) Uani d . 1 . . O
  O8B 0.7876(4) 0.6316(4) 0.9060(3) 0.0317(10) Uani d . 1 . . O
  H8BB 0.8599 0.6156 0.9087 0.048 Uiso calc R 1 . . H
  C1B 0.5004(5) 1.0491(6) 0.6986(4) 0.0285(13) Uani d . 1 . . C
  H1C 0.5920 1.0473 0.6963 0.034 Uiso calc R 1 . . H
  H1D 0.5138 1.1287 0.7403 0.034 Uiso calc R 1 . . H
  C2B 0.4221(6) 0.9221(6) 0.7372(4) 0.0265(13) Uani d . 1 . . C
  H2C 0.3324 0.9254 0.7432 0.032 Uiso calc R 1 . . H
  H2D 0.4746 0.9190 0.7982 0.032 Uiso calc R 1 . . H
  C3B 0.3996(5) 0.7938(5) 0.6748(4) 0.0210(11) Uani d . 1 . . C
  H3B 0.3404 0.7138 0.6979 0.025 Uiso calc R 1 . . H
  C4B 0.3288(5) 0.8023(5) 0.5762(4) 0.0196(11) Uani d . 1 . . C
  H4C 0.2336 0.7963 0.5748 0.024 Uiso calc R 1 . . H
  H4D 0.3247 0.7242 0.5366 0.024 Uiso calc R 1 . . H
  C5B 0.4025(5) 0.9334(5) 0.5370(4) 0.0217(11) Uani d . 1 . . C
  H5B 0.4946 0.9322 0.5327 0.026 Uiso calc R 1 . . H
  C6B 0.3249(6) 0.9373(7) 0.4401(4) 0.0280(13) Uani d . 1 . . C
  H6C 0.3056 0.8515 0.4030 0.034 Uiso calc R 1 . . H
  H6D 0.3840 1.0100 0.4124 0.034 Uiso calc R 1 . . H
  C7B 0.1862(6) 0.9609(6) 0.4387(4) 0.0246(12) Uani d . 1 . . C
  H7C 0.1437 0.9684 0.3759 0.029 Uiso calc R 1 . . H
  H7D 0.1225 0.8829 0.4594 0.029 Uiso calc R 1 . . H
  C8B 0.2095(5) 1.0912(5) 0.5010(4) 0.0179(10) Uani d . 1 . . C
  H8B 0.2715 1.1678 0.4767 0.022 Uiso calc R 1 . . H
  C9B 0.2878(5) 1.0856(5) 0.6007(4) 0.0185(10) Uani d . 1 . . C
  H9B 0.2287 1.0055 0.6237 0.022 Uiso calc R 1 . . H
  C10B 0.4269(5) 1.0650(5) 0.6015(4) 0.0232(12) Uani d . 1 . . C
  C11B 0.3038(6) 1.2124(6) 0.6648(4) 0.0254(12) Uani d . 1 . . C
  H11C 0.3444 1.2031 0.7276 0.031 Uiso calc R 1 . . H
  H11D 0.3672 1.2931 0.6464 0.031 Uiso calc R 1 . . H
  C12B 0.1638(5) 1.2313(5) 0.6618(4) 0.0207(11) Uani d . 1 . . C
  H12C 0.1789 1.3124 0.7027 0.025 Uiso calc R 1 . . H
  H12D 0.1025 1.1533 0.6841 0.025 Uiso calc R 1 . . H
  C13B 0.0926(5) 1.2455(5) 0.5635(4) 0.0160(10) Uani d . 1 . . C
  C14B 0.0740(5) 1.1187(5) 0.4973(4) 0.0155(10) Uani d . 1 . . C
  C15B -0.0457(5) 1.0058(5) 0.5225(4) 0.0188(10) Uani d . 1 . . C
  H15C -0.0126 0.9694 0.5778 0.023 Uiso calc R 1 . . H
  H15D -0.0900 0.9318 0.4725 0.023 Uiso calc R 1 . . H
  C16B -0.1481(5) 1.0768(5) 0.5393(4) 0.0214(11) Uani d . 1 . . C
  H16D -0.1928 1.0387 0.5883 0.026 Uiso calc R 1 . . H
  H16C -0.2198 1.0637 0.4836 0.026 Uiso calc R 1 . . H
  C17B -0.0615(5) 1.2327(5) 0.5674(4) 0.0175(10) Uani d . 1 . . C
  H17B -0.0621 1.2552 0.6319 0.021 Uiso calc R 1 . . H
  C18B 0.1757(6) 1.3818(5) 0.5347(4) 0.0253(12) Uani d . 1 . . C
  H18D 0.2705 1.3872 0.5393 0.038 Uiso calc R 1 . . H
  H18E 0.1742 1.4557 0.5746 0.038 Uiso calc R 1 . . H
  H18F 0.1346 1.3882 0.4721 0.038 Uiso calc R 1 . . H
  C19B 0.5302(6) 1.1889(6) 0.5691(6) 0.0438(18) Uani d . 1 . . C
  H19D 0.6158 1.1730 0.5698 0.066 Uiso calc R 1 . . H
  H19E 0.5489 1.2699 0.6099 0.066 Uiso calc R 1 . . H
  H19F 0.4900 1.2007 0.5075 0.066 Uiso calc R 1 . . H
  C20B -0.1154(5) 1.3242(5) 0.5121(4) 0.0217(12) Uani d . 1 . . C
  C21B -0.1601(8) 1.3080(7) 0.4073(5) 0.0450(19) Uani d . 1 . . C
  H21D -0.0820 1.3130 0.3798 0.054 Uiso calc R 1 . . H
  H21C -0.2344 1.2208 0.3847 0.054 Uiso calc R 1 . . H
  C22B -0.1371(7) 1.4347(6) 0.5417(5) 0.0360(15) Uani d . 1 . . C
  H22B -0.1181 1.4697 0.6034 0.043 Uiso calc R 1 . . H
  C23B -0.1954(8) 1.4940(8) 0.4631(5) 0.047(2) Uani d . 1 . . C
  C24B 0.5289(5) 0.6500(5) 0.6571(4) 0.0182(10) Uani d . 1 . . C
  H24B 0.4664 0.6147 0.5961 0.022 Uiso calc R 1 . . H
  C25B 0.6755(6) 0.6506(5) 0.6528(4) 0.0204(11) Uani d . 1 . . C
  H25B 0.6654 0.5593 0.6264 0.024 Uiso calc R 1 . . H
  C26B 0.7710(5) 0.6802(5) 0.7465(4) 0.0195(11) Uani d . 1 . . C
  H26B 0.7968 0.7767 0.7698 0.023 Uiso calc R 1 . . H
  C27B 0.7020(5) 0.5895(5) 0.8143(4) 0.0193(11) Uani d . 1 . . C
  H27B 0.6880 0.4938 0.7957 0.023 Uiso calc R 1 . . H
  C28B 0.5644(5) 0.6042(5) 0.8149(4) 0.0202(11) Uani d . 1 . . C
  H28B 0.5785 0.6998 0.8339 0.024 Uiso calc R 1 . . H
  C29B 0.4848(7) 0.5131(7) 0.8759(5) 0.0406(16) Uani d . 1 . . C
  H29D 0.3943 0.5206 0.8689 0.061 Uiso calc R 1 . . H
  H29E 0.5349 0.5405 0.9391 0.061 Uiso calc R 1 . . H
  H29F 0.4745 0.4200 0.8586 0.061 Uiso calc R 1 . . H
  C30B 1.0100(7) 0.7617(8) 0.7294(7) 0.059(2) Uani d . 1 . . C
  H30D 1.0823 0.7290 0.7192 0.089 Uiso calc R 1 . . H
  H30E 1.0453 0.8281 0.7831 0.089 Uiso calc R 1 . . H
  H30F 0.9804 0.8031 0.6766 0.089 Uiso calc R 1 . . H
  C31 2.3709(10) -0.5541(9) 1.3384(6) 0.062(2) Uani d . 1 . . C
  H31A 2.3381 -0.6241 1.3767 0.093 Uiso calc R 1 . . H
  H31B 2.4672 -0.5384 1.3392 0.093 Uiso calc R 1 . . H
  H31C 2.3164 -0.5828 1.2762 0.093 Uiso calc R 1 . . H
  O9 2.3575(5) -0.4312(5) 1.3724(4) 0.0484(12) Uani d . 1 . . O
  H9AA 2.3044 -0.4033 1.3282 0.073 Uiso d R 1 . . H
  O1W 1.5908(4) -0.1956(4) 1.4173(3) 0.0291(9) Uani d . 1 . . O
  H1W1 1.5342 -0.2778 1.4074 0.044 Uiso d R 1 . . H
  H2W1 1.6350 -0.1811 1.4734 0.044 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
  O1A 0.040(3) 0.049(3) 0.038(3) 0.024(2) -0.004(2) 0.000(2)
  O2A 0.0129(16) 0.0214(18) 0.0220(19) 0.0071(14) 0.0033(15) 0.0046(16)
  O3A 0.0135(17) 0.0221(19) 0.023(2) -0.0012(15) -0.0012(15) 0.0052(16)
  O4A 0.112(4) 0.101(3) 0.057(3) 0.089(3) 0.024(3) 0.007(2)
  O5A 0.0126(16) 0.0232(18) 0.0130(17) 0.0064(14) -0.0013(14) 0.0001(15)
  O6A 0.0195(19) 0.035(2) 0.029(2) 0.0093(17) -0.0141(17) -0.0133(19)
  O7A 0.025(2) 0.0203(19) 0.039(2) 0.0074(16) -0.0040(18) 0.0028(18)
  O8A 0.045(3) 0.035(2) 0.018(2) 0.020(2) -0.0017(19) 0.0039(18)
  C1A 0.028(3) 0.027(3) 0.023(3) 0.017(2) 0.007(2) 0.012(2)
  C2A 0.035(3) 0.031(3) 0.015(3) 0.019(3) 0.001(2) 0.002(2)
  C3A 0.019(2) 0.020(3) 0.023(3) 0.012(2) -0.002(2) 0.004(2)
  C4A 0.015(2) 0.020(3) 0.024(3) 0.008(2) 0.001(2) 0.007(2)
  C5A 0.019(2) 0.018(2) 0.021(3) 0.009(2) 0.003(2) 0.003(2)
  C6A 0.024(3) 0.031(3) 0.018(3) 0.019(2) 0.003(2) 0.002(2)
  C7A 0.023(3) 0.029(3) 0.016(3) 0.017(2) 0.003(2) 0.006(2)
  C8A 0.018(2) 0.014(2) 0.017(3) 0.003(2) 0.006(2) 0.002(2)
  C9A 0.013(2) 0.018(2) 0.019(3) 0.0062(19) 0.002(2) 0.005(2)
  C10A 0.013(2) 0.015(2) 0.024(3) 0.007(2) 0.003(2) 0.009(2)
  C11A 0.035(3) 0.034(3) 0.016(3) 0.019(3) 0.013(2) 0.010(2)
  C12A 0.025(3) 0.030(3) 0.016(3) 0.016(2) 0.006(2) 0.005(2)
  C13A 0.018(2) 0.015(2) 0.016(2) 0.006(2) 0.005(2) 0.002(2)
  C14A 0.013(2) 0.017(2) 0.011(2) 0.008(2) -0.0010(19) 0.006(2)
  C15A 0.012(2) 0.017(2) 0.023(3) 0.003(2) 0.001(2) 0.003(2)
  C16A 0.012(2) 0.018(3) 0.040(3) 0.002(2) 0.002(2) -0.001(2)
  C27A 0.015(2) 0.029(3) 0.015(3) 0.008(2) -0.002(2) 0.004(2)
  C28A 0.014(2) 0.029(3) 0.022(3) 0.005(2) -0.003(2) -0.001(2)
  C29A 0.034(3) 0.029(3) 0.035(4) 0.000(3) -0.005(3) -0.004(3)
  C30A 0.045(4) 0.022(3) 0.090(7) -0.006(3) 0.000(4) 0.006(4)
  C17A 0.018(2) 0.020(3) 0.017(3) 0.007(2) 0.002(2) 0.000(2)
  C18A 0.016(2) 0.023(3) 0.028(3) 0.004(2) 0.008(2) 0.001(2)
  C19A 0.018(3) 0.020(3) 0.049(4) 0.003(2) 0.004(3) 0.005(3)
  C20A 0.018(2) 0.013(2) 0.020(3) 0.0045(19) -0.001(2) -0.001(2)
  C21A 0.034(3) 0.048(4) 0.028(3) 0.019(3) 0.002(3) 0.015(3)
  C22A 0.033(3) 0.052(4) 0.034(4) 0.026(3) -0.003(3) -0.017(3)
  C23A 0.030(3) 0.037(4) 0.062(5) 0.026(3) -0.022(3) -0.019(3)
  C24A 0.011(2) 0.027(3) 0.017(3) 0.007(2) -0.001(2) 0.006(2)
  C25A 0.013(2) 0.026(3) 0.016(3) 0.006(2) -0.004(2) -0.003(2)
  C26A 0.015(2) 0.019(3) 0.023(3) 0.010(2) 0.000(2) 0.004(2)
  O1B 0.045(3) 0.038(2) 0.040(3) 0.021(2) 0.002(2) 0.010(2)
  O2B 0.0135(16) 0.0148(17) 0.027(2) 0.0057(14) -0.0009(15) 0.0028(15)
  O3B 0.0183(17) 0.0172(17) 0.025(2) 0.0028(15) 0.0000(16) 0.0060(16)
  O4B 0.112(4) 0.101(3) 0.057(3) 0.089(3) 0.024(3) 0.007(2)
  O5B 0.0225(18) 0.0238(19) 0.0169(19) 0.0101(16) -0.0010(15) 0.0043(16)
  O6B 0.033(2) 0.030(2) 0.028(2) 0.0107(18) 0.0134(18) 0.0148(18)
  O7B 0.0199(19) 0.033(2) 0.036(2) 0.0126(17) 0.0073(17) 0.0139(19)
  O8B 0.031(2) 0.050(3) 0.018(2) 0.023(2) -0.0019(17) 0.0032(19)
  C1B 0.011(2) 0.025(3) 0.042(4) 0.009(2) -0.012(2) -0.012(3)
  C2B 0.026(3) 0.037(3) 0.020(3) 0.023(3) -0.006(2) -0.003(2)
  C3B 0.018(2) 0.021(3) 0.025(3) 0.008(2) 0.005(2) 0.004(2)
  C4B 0.015(2) 0.019(3) 0.024(3) 0.008(2) -0.001(2) -0.001(2)
  C5B 0.016(2) 0.023(3) 0.028(3) 0.009(2) 0.006(2) 0.004(2)
  C6B 0.036(3) 0.042(3) 0.022(3) 0.028(3) 0.014(3) 0.010(3)
  C7B 0.034(3) 0.034(3) 0.016(3) 0.027(3) 0.001(2) -0.001(2)
  C8B 0.018(2) 0.017(2) 0.021(3) 0.009(2) 0.006(2) 0.004(2)
  C9B 0.014(2) 0.016(2) 0.024(3) 0.0039(19) 0.003(2) -0.001(2)
  C10B 0.016(2) 0.020(3) 0.033(3) 0.007(2) 0.003(2) 0.002(2)
  C11B 0.018(3) 0.024(3) 0.028(3) 0.008(2) -0.008(2) -0.008(2)
  C12B 0.021(3) 0.019(3) 0.019(3) 0.009(2) -0.003(2) -0.004(2)
  C13B 0.013(2) 0.013(2) 0.021(3) 0.0044(19) 0.002(2) -0.002(2)
  C14B 0.017(2) 0.015(2) 0.015(2) 0.008(2) 0.001(2) 0.003(2)
  C15B 0.017(2) 0.016(2) 0.019(3) 0.002(2) 0.001(2) 0.000(2)
  C16B 0.015(2) 0.014(2) 0.033(3) 0.001(2) 0.007(2) 0.002(2)
  C17B 0.016(2) 0.016(2) 0.019(3) 0.004(2) 0.005(2) 0.000(2)
  C18B 0.020(3) 0.015(3) 0.038(3) 0.002(2) 0.007(2) 0.002(2)
  C19B 0.021(3) 0.028(3) 0.084(6) 0.005(2) 0.020(3) 0.014(4)
  C20B 0.011(2) 0.018(3) 0.035(3) 0.004(2) 0.004(2) 0.004(2)
  C21B 0.051(4) 0.034(4) 0.042(4) 0.023(3) -0.022(3) -0.004(3)
  C22B 0.053(4) 0.033(3) 0.040(4) 0.027(3) 0.029(3) 0.014(3)
  C23B 0.072(5) 0.049(4) 0.058(5) 0.049(4) 0.046(4) 0.036(4)
  C24B 0.021(2) 0.013(2) 0.018(3) 0.007(2) -0.002(2) 0.004(2)
  C25B 0.029(3) 0.015(2) 0.022(3) 0.010(2) 0.010(2) 0.007(2)
  C26B 0.016(2) 0.017(2) 0.028(3) 0.007(2) 0.005(2) 0.006(2)
  C27B 0.021(2) 0.021(3) 0.016(3) 0.009(2) 0.002(2) 0.001(2)
  C28B 0.016(2) 0.019(3) 0.023(3) 0.002(2) 0.004(2) 0.004(2)
  C29B 0.043(4) 0.040(4) 0.041(4) 0.010(3) 0.020(3) 0.021(3)
  C30B 0.023(3) 0.066(5) 0.088(6) 0.008(3) 0.017(4) 0.046(5)
  C31 0.085(6) 0.059(5) 0.058(5) 0.042(5) 0.020(5) 0.012(4)
  O9 0.038(3) 0.044(3) 0.056(3) 0.011(2) 0.000(2) 0.003(2)
  O1W 0.029(2) 0.033(2) 0.023(2) 0.0081(18) 0.0046(17) 0.0064(18)
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
  O1A C23A . 1.336(10) ?
  O1A C21A . 1.423(7) ?
  O2A C24A . 1.405(6) yes
  O2A C3A . 1.452(6) yes
  O3A C24A . 1.418(6) ?
  O3A C28A . 1.430(6) ?
  O4A C23A . 1.204(8) ?
  O5A C14A . 1.456(5) ?
  O5A H5AA . 0.8200 ?
  O6A C25A . 1.412(6) ?
  O6A H6AA . 0.8200 ?
  O7A C30A . 1.442(8) ?
  O7A C26A . 1.449(6) ?
  O8A C27A . 1.410(6) ?
  O8A H8AA . 0.8200 ?
  C1A C2A . 1.522(8) ?
  C1A C10A . 1.542(7) ?
  C1A H1A . 0.9700 ?
  C1A H1B . 0.9700 ?
  C2A C3A . 1.523(8) ?
  C2A H2A . 0.9700 ?
  C2A H2B . 0.9700 ?
  C3A C4A . 1.522(7) ?
  C3A H3A . 0.9800 ?
  C4A C5A . 1.553(7) ?
  C4A H4A . 0.9700 ?
  C4A H4B . 0.9700 ?
  C5A C6A . 1.525(7) ?
  C5A C10A . 1.557(7) ?
  C5A H5A . 0.9800 ?
  C6A C7A . 1.527(7) ?
  C6A H6A . 0.9700 ?
  C6A H6B . 0.9700 ?
  C7A C8A . 1.540(7) ?
  C7A H7A . 0.9700 ?
  C7A H7B . 0.9700 ?
  C8A C14A . 1.541(6) ?
  C8A C9A . 1.543(7) ?
  C8A H8A . 0.9800 ?
  C9A C11A . 1.517(7) ?
  C9A C10A . 1.553(7) ?
  C9A H9A . 0.9800 ?
  C10A C19A . 1.543(7) ?
  C11A C12A . 1.530(7) ?
  C11A H11A . 0.9700 ?
  C11A H11B . 0.9700 ?
  C12A C13A . 1.539(7) ?
  C12A H12B . 0.9700 ?
  C12A H12A . 0.9700 ?
  C13A C18A . 1.520(7) ?
  C13A C14A . 1.566(7) ?
  C13A C17A . 1.567(7) ?
  C14A C15A . 1.531(7) ?
  C15A C16A . 1.529(7) ?
  C15A H15A . 0.9700 ?
  C15A H15B . 0.9700 ?
  C16A C17A . 1.549(7) ?
  C16A H16A . 0.9700 ?
  C16A H16B . 0.9700 ?
  C27A C28A . 1.519(7) ?
  C27A C26A . 1.525(7) ?
  C27A H27A . 0.9800 ?
  C28A C29A . 1.512(8) ?
  C28A H28A . 0.9800 ?
  C29A H29A . 0.9600 ?
  C29A H29B . 0.9600 ?
  C29A H29C . 0.9600 ?
  C30A H30A . 0.9600 ?
  C30A H30B . 0.9600 ?
  C30A H30C . 0.9600 ?
  C17A C20A . 1.502(7) ?
  C17A H17A . 0.9800 ?
  C18A H18A . 0.9600 ?
  C18A H18B . 0.9600 ?
  C18A H18C . 0.9600 ?
  C19A H19A . 0.9600 ?
  C19A H19B . 0.9600 ?
  C19A H19C . 0.9600 ?
  C20A C22A . 1.333(8) ?
  C20A C21A . 1.478(8) ?
  C21A H21A . 0.9700 ?
  C21A H21B . 0.9700 ?
  C22A C23A . 1.478(9) ?
  C22A H22A . 0.9300 ?
  C24A C25A . 1.533(7) ?
  C24A H24A . 0.9800 ?
  C25A C26A . 1.505(7) ?
  C25A H25A . 0.9800 ?
  C26A H26A . 0.9800 ?
  O1B C23B . 1.327(9) ?
  O1B C21B . 1.434(7) ?
  O2B C24B . 1.398(6) yes
  O2B C3B . 1.446(6) yes
  O3B C24B . 1.416(6) ?
  O3B C28B . 1.454(6) ?
  O4B C23B . 1.200(8) ?
  O5B C14B . 1.461(6) ?
  O5B H5BB . 0.8200 ?
  O6B C25B . 1.422(6) ?
  O6B H6BB . 0.8200 ?
  O7B C30B . 1.419(8) ?
  O7B C26B . 1.439(6) ?
  O8B C27B . 1.433(6) ?
  O8B H8BB . 0.8200 ?
  C1B C2B . 1.512(9) ?
  C1B C10B . 1.538(8) ?
  C1B H1C . 0.9700 ?
  C1B H1D . 0.9700 ?
  C2B C3B . 1.520(8) ?
  C2B H2C . 0.9700 ?
  C2B H2D . 0.9700 ?
  C3B C4B . 1.526(7) ?
  C3B H3B . 0.9800 ?
  C4B C5B . 1.532(7) ?
  C4B H4C . 0.9700 ?
  C4B H4D . 0.9700 ?
  C5B C6B . 1.515(7) ?
  C5B C10B . 1.561(8) ?
  C5B H5B . 0.9800 ?
  C6B C7B . 1.544(7) ?
  C6B H6C . 0.9700 ?
  C6B H6D . 0.9700 ?
  C7B C8B . 1.535(7) ?
  C7B H7C . 0.9700 ?
  C7B H7D . 0.9700 ?
  C8B C14B . 1.525(7) ?
  C8B C9B . 1.558(7) ?
  C8B H8B . 0.9800 ?
  C9B C10B . 1.534(7) ?
  C9B C11B . 1.541(7) ?
  C9B H9B . 0.9800 ?
  C10B C19B . 1.548(8) ?
  C11B C12B . 1.531(7) ?
  C11B H11C . 0.9700 ?
  C11B H11D . 0.9700 ?
  C12B C13B . 1.541(7) ?
  C12B H12C . 0.9700 ?
  C12B H12D . 0.9700 ?
  C13B C18B . 1.527(7) ?
  C13B C14B . 1.552(7) ?
  C13B C17B . 1.581(7) ?
  C14B C15B . 1.526(7) ?
  C15B C16B . 1.541(7) ?
  C15B H15C . 0.9700 ?
  C15B H15D . 0.9700 ?
  C16B C17B . 1.565(7) ?
  C16B H16D . 0.9700 ?
  C16B H16C . 0.9700 ?
  C17B C20B . 1.467(7) ?
  C17B H17B . 0.9800 ?
  C18B H18D . 0.9600 ?
  C18B H18E . 0.9600 ?
  C18B H18F . 0.9600 ?
  C19B H19D . 0.9600 ?
  C19B H19E . 0.9600 ?
  C19B H19F . 0.9600 ?
  C20B C22B . 1.323(8) ?
  C20B C21B . 1.520(9) ?
  C21B H21D . 0.9700 ?
  C21B H21C . 0.9700 ?
  C22B C23B . 1.467(9) ?
  C22B H22B . 0.9300 ?
  C24B C25B . 1.542(7) ?
  C24B H24B . 0.9800 ?
  C25B C26B . 1.495(7) ?
  C25B H25B . 0.9800 ?
  C26B C27B . 1.531(7) ?
  C26B H26B . 0.9800 ?
  C27B C28B . 1.496(7) ?
  C27B H27B . 0.9800 ?
  C28B C29B . 1.504(8) ?
  C28B H28B . 0.9800 ?
  C29B H29D . 0.9600 ?
  C29B H29E . 0.9600 ?
  C29B H29F . 0.9600 ?
  C30B H30D . 0.9600 ?
  C30B H30E . 0.9600 ?
  C30B H30F . 0.9600 ?
  C31 O9 . 1.421(9) ?
  C31 H31A . 0.9600 ?
  C31 H31B . 0.9600 ?
  C31 H31C . 0.9600 ?
  O9 H9AA . 0.8967 ?
  O1W H1W1 . 0.8500 ?
  O1W H2W1 . 0.8500 ?
_cod_database_code 2013225