#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013080.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_2013080
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o708
_journal_page_last  o710
_publ_section_title
;
Azadirachtol - a tetranortriterpenoid from neem kernels
;
loop_
_publ_author_name
  'Malathi, R.'
  'Rajan, S. S.'
  'Geetha Gopalakrishnan'
  'Suresh, G.'
_chemical_name_common  'Azadirachtol'
_chemical_formula_moiety  'C28 H36 O13'
_chemical_formula_sum  'C28 H36 O13'
_chemical_formula_weight  580.57
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  14.142(6)
_cell_length_b  17.287(3)
_cell_length_c  21.505(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  5257(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.467
_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
  O1A 0.4522(4) 0.6231(3) 0.7363(2) 0.0454(12) Uani d . 1 . . O
  H1A 0.4559 0.5918 0.7078 0.068 Uiso calc R 1 . . H
  O3A 0.5019(4) 0.4569(3) 0.7267(2) 0.0523(14) Uani d . 1 . . O
  H3A 0.5214 0.4148 0.7148 0.079 Uiso calc R 1 . . H
  O6A 0.6379(3) 0.4569(2) 0.8871(2) 0.0429(12) Uani d . 1 . . O
  O7A 0.6997(3) 0.6008(3) 0.83504(19) 0.0386(11) Uani d . 1 . . O
  H7A 0.7365 0.5641 0.8331 0.058 Uiso calc R 1 . . H
  O12A 0.4065(4) 0.8134(3) 0.7984(3) 0.0698(18) Uani d . 1 . . O
  O13A 0.6026(4) 0.8127(3) 0.8651(2) 0.0545(15) Uani d . 1 . . O
  O15A 0.8008(4) 0.7127(3) 0.9407(2) 0.0610(16) Uani d . 1 . . O
  O19A 0.3547(4) 0.6761(3) 0.9171(2) 0.0528(14) Uani d . 1 . . O
  O20A 0.8631(4) 0.7257(3) 0.7792(2) 0.0605(15) Uani d . 1 . . O
  H20A 0.8128 0.7033 0.7732 0.091 Uiso calc R 1 . . H
  O21A 0.9586(4) 0.7128(4) 0.9167(3) 0.085(2) Uani d . 1 . . O
  O27A 0.2715(4) 0.7625(3) 0.8348(3) 0.0605(15) Uani d . 1 . . O
  O26A 0.4517(4) 0.4209(3) 0.9454(2) 0.0525(14) Uani d . 1 . . O
  O29A 0.3343(4) 0.3971(3) 0.8793(3) 0.0661(16) Uani d . 1 . . O
  C1A 0.3951(5) 0.5922(4) 0.7844(3) 0.0398(17) Uani d . 1 . . C
  H1A1 0.3387 0.6249 0.7872 0.048 Uiso calc R 1 . . H
  C2A 0.3608(5) 0.5095(4) 0.7700(3) 0.0400(17) Uani d . 1 . . C
  H2A1 0.3092 0.4975 0.7981 0.048 Uiso calc R 1 . . H
  H2A2 0.3355 0.5089 0.7281 0.048 Uiso calc R 1 . . H
  C3A 0.4340(5) 0.4458(4) 0.7752(3) 0.0446(18) Uani d . 1 . . C
  H3A1 0.4031 0.3956 0.7697 0.053 Uiso calc R 1 . . H
  C4A 0.4832(5) 0.4482(3) 0.8393(3) 0.0339(15) Uani d . 1 . . C
  C5A 0.5177(5) 0.5314(3) 0.8483(3) 0.0331(15) Uani d . 1 . . C
  H5A 0.5554 0.5414 0.8109 0.040 Uiso calc R 1 . . H
  C6A 0.5884(5) 0.5292(3) 0.8983(3) 0.0349(16) Uani d . 1 . . C
  H6A 0.5573 0.5281 0.9390 0.042 Uiso calc R 1 . . H
  C7A 0.6530(5) 0.6000(3) 0.8932(3) 0.0396(17) Uani d . 1 . . C
  H7A1 0.7002 0.5982 0.9265 0.048 Uiso calc R 1 . . H
  C8A 0.5893(5) 0.6721(4) 0.9024(3) 0.0361(16) Uani d . 1 . . C
  C9A 0.4986(5) 0.6736(3) 0.8587(3) 0.0335(16) Uani d . 1 . . C
  H9A 0.5176 0.6936 0.8179 0.040 Uiso calc R 1 . . H
  C10A 0.4461(5) 0.5969(3) 0.8488(3) 0.0306(14) Uani d . 1 . . C
  C11A 0.4183(5) 0.7251(4) 0.8837(3) 0.0419(18) Uani d . 1 . . C
  H11A 0.4457 0.7620 0.9131 0.050 Uiso calc R 1 . . H
  C12A 0.3667(6) 0.7708(4) 0.8334(3) 0.0435(18) Uani d . 1 . . C
  C13A 0.6797(5) 0.7787(4) 0.8295(3) 0.0396(17) Uani d . 1 . . C
  C14A 0.6517(5) 0.7448(3) 0.8893(3) 0.0377(17) Uani d . 1 . . C
  C15A 0.7274(6) 0.7715(5) 0.9358(3) 0.056(2) Uani d . 1 . . C
  H15A 0.6990 0.7814 0.9766 0.067 Uiso calc R 1 . . H
  C16A 0.7657(6) 0.8456(4) 0.9082(4) 0.064(2) Uani d . 1 . . C
  H16A 0.8270 0.8590 0.9254 0.076 Uiso calc R 1 . . H
  H16B 0.7224 0.8885 0.9139 0.076 Uiso calc R 1 . . H
  C17A 0.7728(6) 0.8216(4) 0.8405(3) 0.050(2) Uani d . 1 . . C
  H17A 0.7800 0.8661 0.8127 0.060 Uiso calc R 1 . . H
  C18A 0.6557(6) 0.7530(4) 0.7640(3) 0.048(2) Uani d . 1 . . C
  H18A 0.5908 0.7650 0.7552 0.072 Uiso calc R 1 . . H
  H18B 0.6655 0.6983 0.7603 0.072 Uiso calc R 1 . . H
  H18C 0.6958 0.7796 0.7349 0.072 Uiso calc R 1 . . H
  C19A 0.3727(5) 0.5967(4) 0.9010(3) 0.0420(18) Uani d . 1 . . C
  H19A 0.3148 0.5719 0.8871 0.050 Uiso calc R 1 . . H
  H19B 0.3965 0.5686 0.9368 0.050 Uiso calc R 1 . . H
  C20A 0.8592(5) 0.7660(4) 0.8373(3) 0.0430(18) Uani d . 1 . . C
  C21A 0.8646(6) 0.7065(4) 0.8914(3) 0.049(2) Uani d . 1 . . C
  H21A 0.8579 0.6547 0.8735 0.059 Uiso calc R 1 . . H
  C22A 0.9530(6) 0.8074(5) 0.8461(4) 0.059(2) Uani d . 1 . . C
  H22A 0.9731 0.8501 0.8234 0.071 Uiso calc R 1 . . H
  C23A 0.9996(7) 0.7748(6) 0.8891(4) 0.076(3) Uani d . 1 . . C
  H23A 1.0590 0.7925 0.9010 0.091 Uiso calc R 1 . . H
  C27A 0.2181(6) 0.8102(5) 0.7912(4) 0.067(3) Uani d . 1 . . C
  H27A 0.1518 0.8004 0.7963 0.100 Uiso calc R 1 . . H
  H27B 0.2367 0.7977 0.7494 0.100 Uiso calc R 1 . . H
  H27C 0.2309 0.8638 0.7992 0.100 Uiso calc R 1 . . H
  C26A 0.3936(6) 0.3950(5) 0.9962(4) 0.063(2) Uani d . 1 . . C
  H26A 0.4289 0.3980 1.0342 0.094 Uiso calc R 1 . . H
  H26B 0.3746 0.3425 0.9890 0.094 Uiso calc R 1 . . H
  H26C 0.3386 0.4273 0.9992 0.094 Uiso calc R 1 . . H
  C28A 0.5813(5) 0.4068(4) 0.8480(3) 0.0446(18) Uani d . 1 . . C
  H28A 0.5729 0.3567 0.8676 0.054 Uiso calc R 1 . . H
  H28B 0.6119 0.3993 0.8080 0.054 Uiso calc R 1 . . H
  C29A 0.4158(6) 0.4202(4) 0.8882(4) 0.0433(18) Uani d . 1 . . C
  C30A 0.5603(5) 0.6758(4) 0.9713(3) 0.0458(18) Uani d . 1 . . C
  H30A 0.6146 0.6663 0.9970 0.069 Uiso calc R 1 . . H
  H30B 0.5131 0.6372 0.9794 0.069 Uiso calc R 1 . . H
  H30C 0.5351 0.7260 0.9804 0.069 Uiso calc R 1 . . H
  O1B 1.0209(4) 0.2768(3) 0.9476(3) 0.0523(13) Uani d . 1 . . O
  H1B 1.0472 0.2359 0.9561 0.078 Uiso calc R 1 . . H
  O3B 0.9598(4) 0.2896(3) 0.8261(2) 0.0645(16) Uani d . 1 . . O
  H3B 0.9614 0.2703 0.8609 0.097 Uiso calc R 1 . . H
  O6B 0.8503(3) 0.4988(3) 0.85952(19) 0.0416(12) Uani d . 1 . . O
  O7B 0.7905(3) 0.4196(2) 0.96943(18) 0.0346(11) Uani d . 1 . . O
  H7B 0.7749 0.4136 0.9330 0.052 Uiso calc R 1 . . H
  O12B 1.1005(5) 0.2921(4) 1.0817(3) 0.088(2) Uani d . 1 . . O
  O13B 0.9145(3) 0.4080(3) 1.13423(19) 0.0435(12) Uani d . 1 . . O
  O15B 0.7285(3) 0.5378(2) 1.0818(2) 0.0442(12) Uani d . 1 . . O
  O19B 1.1600(3) 0.4699(3) 1.0224(2) 0.0515(13) Uani d . 1 . . O
  O20B 0.6447(4) 0.3530(3) 1.0537(2) 0.0488(13) Uani d . 1 . . O
  H20B 0.6927 0.3547 1.0324 0.073 Uiso calc R 1 . . H
  O21B 0.5707(4) 0.5284(3) 1.1089(3) 0.0716(18) Uani d . 1 . . O
  O27B 1.2152(4) 0.3710(5) 1.1117(3) 0.109(3) Uani d . 1 . . O
  O26B 1.0517(5) 0.5565(4) 0.8337(3) 0.082(2) Uani d . 1 . . O
  O29B 1.1167(5) 0.4748(4) 0.7682(3) 0.097(2) Uani d . 1 . . O
  C1B 1.0908(5) 0.3348(4) 0.9344(3) 0.0399(17) Uani d . 1 . . C
  H1B1 1.1476 0.3246 0.9591 0.048 Uiso calc R 1 . . H
  C2B 1.1155(5) 0.3312(4) 0.8654(3) 0.0466(19) Uani d . 1 . . C
  H2B1 1.1405 0.2802 0.8563 0.056 Uiso calc R 1 . . H
  H2B2 1.1652 0.3684 0.8571 0.056 Uiso calc R 1 . . H
  C3B 1.0320(6) 0.3475(5) 0.8211(3) 0.052(2) Uani d . 1 . . C
  H3B1 1.0559 0.3475 0.7783 0.063 Uiso calc R 1 . . H
  C4B 0.9932(5) 0.4290(4) 0.8360(3) 0.0397(17) Uani d . 1 . . C
  C5B 0.9716(5) 0.4306(4) 0.9047(3) 0.0334(15) Uani d . 1 . . C
  H5B 0.9293 0.3862 0.9101 0.040 Uiso calc R 1 . . H
  C6B 0.9078(5) 0.4982(4) 0.9153(3) 0.0320(15) Uani d . 1 . . C
  H6B 0.9450 0.5459 0.9179 0.038 Uiso calc R 1 . . H
  C7B 0.8514(5) 0.4867(4) 0.9747(3) 0.0310(15) Uani d . 1 . . C
  H7B1 0.8121 0.5326 0.9818 0.037 Uiso calc R 1 . . H
  C8B 0.9225(5) 0.4780(4) 1.0300(3) 0.0301(14) Uani d . 1 . . C
  C9B 1.0037(4) 0.4169(4) 1.0183(3) 0.0326(15) Uani d . 1 . . C
  H9B 0.9784 0.3653 1.0271 0.039 Uiso calc R 1 . . H
  C10B 1.0495(5) 0.4154(3) 0.9525(3) 0.0310(15) Uani d . 1 . . C
  C11B 1.0913(5) 0.4297(4) 1.0595(3) 0.0431(18) Uani d . 1 . . C
  H11B 1.0735 0.4628 1.0946 0.052 Uiso calc R 1 . . H
  C12B 1.1332(6) 0.3551(6) 1.0849(4) 0.055(2) Uani d . 1 . . C
  C13B 0.8289(5) 0.3763(4) 1.1061(3) 0.0354(16) Uani d . 1 . . C
  C14B 0.8666(5) 0.4538(3) 1.0881(3) 0.0318(15) Uani d . 1 . . C
  C15B 0.8030(6) 0.5124(4) 1.1224(3) 0.0438(18) Uani d . 1 . . C
  H15B 0.8404 0.5566 1.1369 0.053 Uiso calc R 1 . . H
  C16B 0.7638(6) 0.4676(4) 1.1771(3) 0.048(2) Uani d . 1 . . C
  H16C 0.7075 0.4919 1.1940 0.057 Uiso calc R 1 . . H
  H16D 0.8104 0.4614 1.2098 0.057 Uiso calc R 1 . . H
  C17B 0.7411(5) 0.3909(4) 1.1453(3) 0.0462(19) Uani d . 1 . . C
  H17B 0.7299 0.3493 1.1754 0.055 Uiso calc R 1 . . H
  C18B 0.8430(6) 0.2982(4) 1.0763(3) 0.049(2) Uani d . 1 . . C
  H18D 0.8088 0.2598 1.0994 0.074 Uiso calc R 1 . . H
  H18E 0.9091 0.2855 1.0764 0.074 Uiso calc R 1 . . H
  H18F 0.8202 0.2995 1.0343 0.074 Uiso calc R 1 . . H
  C19B 1.1308(5) 0.4730(4) 0.9589(3) 0.0432(18) Uani d . 1 . . C
  H19C 1.1827 0.4589 0.9316 0.052 Uiso calc R 1 . . H
  H19D 1.1099 0.5248 0.9482 0.052 Uiso calc R 1 . . H
  C20B 0.6526(5) 0.4070(4) 1.1043(3) 0.0387(17) Uani d . 1 . . C
  C21B 0.6492(6) 0.4900(4) 1.0779(3) 0.0437(18) Uani d . 1 . . C
  H21B 0.6326 0.4857 1.0338 0.052 Uiso calc R 1 . . H
  C22B 0.5635(5) 0.4042(5) 1.1423(3) 0.049(2) Uani d . 1 . . C
  H22B 0.5405 0.3609 1.1630 0.059 Uiso calc R 1 . . H
  C23B 0.5230(6) 0.4733(5) 1.1417(4) 0.063(2) Uani d . 1 . . C
  H23B 0.4663 0.4834 1.1621 0.075 Uiso calc R 1 . . H
  C26B 1.1074(7) 0.6190(6) 0.8071(5) 0.107(4) Uani d . 1 . . C
  H26D 1.0937 0.6663 0.8288 0.161 Uiso calc R 1 . . H
  H26E 1.0918 0.6248 0.7639 0.161 Uiso calc R 1 . . H
  H26F 1.1734 0.6072 0.8112 0.161 Uiso calc R 1 . . H
  C27B 1.2635(8) 0.3047(8) 1.1404(6) 0.151(6) Uani d . 1 . . C
  H27D 1.3217 0.3217 1.1588 0.226 Uiso calc R 1 . . H
  H27E 1.2765 0.2665 1.1092 0.226 Uiso calc R 1 . . H
  H27F 1.2237 0.2827 1.1719 0.226 Uiso calc R 1 . . H
  C29B 1.0622(6) 0.4874(5) 0.8105(3) 0.053(2) Uani d . 1 . . C
  C28B 0.8938(5) 0.4505(5) 0.8126(3) 0.052(2) Uani d . 1 . . C
  H28C 0.8981 0.4782 0.7734 0.063 Uiso calc R 1 . . H
  H28D 0.8565 0.4041 0.8061 0.063 Uiso calc R 1 . . H
  C30B 0.9617(5) 0.5602(4) 1.0414(3) 0.0402(17) Uani d . 1 . . C
  H30D 0.9970 0.5767 1.0057 0.060 Uiso calc R 1 . . H
  H30E 1.0023 0.5596 1.0772 0.060 Uiso calc R 1 . . H
  H30F 0.9102 0.5952 1.0485 0.060 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
  O1A 0.058(3) 0.042(3) 0.035(3) -0.007(3) 0.000(3) 0.000(2)
  O3A 0.056(3) 0.045(3) 0.056(3) 0.004(3) 0.013(3) -0.010(3)
  O6A 0.027(3) 0.030(2) 0.071(3) 0.005(2) -0.007(3) 0.001(2)
  O7A 0.042(3) 0.035(3) 0.038(3) 0.001(2) 0.000(2) -0.001(2)
  O12A 0.056(4) 0.058(4) 0.095(4) -0.002(3) 0.001(3) 0.037(3)
  O13A 0.062(4) 0.029(2) 0.072(4) 0.005(3) 0.011(3) -0.003(2)
  O15A 0.068(4) 0.073(4) 0.041(3) -0.024(3) -0.008(3) 0.013(3)
  O19A 0.069(4) 0.035(3) 0.055(3) 0.019(3) 0.030(3) 0.004(2)
  O20A 0.063(4) 0.073(4) 0.046(3) 0.006(3) -0.013(3) -0.023(3)
  O21A 0.056(4) 0.122(6) 0.077(4) -0.037(4) -0.022(3) 0.046(4)
  O27A 0.041(3) 0.061(4) 0.079(4) 0.005(3) 0.006(3) 0.026(3)
  O26A 0.044(3) 0.056(3) 0.057(3) -0.008(3) -0.001(3) 0.014(3)
  O29A 0.046(3) 0.081(4) 0.070(4) -0.026(3) -0.001(3) 0.011(3)
  C1A 0.055(5) 0.027(3) 0.038(4) 0.011(3) -0.001(4) 0.006(3)
  C2A 0.039(4) 0.036(4) 0.045(4) -0.004(4) 0.003(4) -0.002(3)
  C3A 0.049(5) 0.028(3) 0.057(4) -0.002(4) 0.003(4) -0.010(3)
  C4A 0.033(4) 0.021(3) 0.047(4) 0.002(3) 0.003(3) -0.004(3)
  C5A 0.036(4) 0.024(3) 0.039(3) 0.003(3) 0.001(3) -0.002(3)
  C6A 0.035(4) 0.024(3) 0.046(4) 0.004(3) -0.006(3) 0.004(3)
  C7A 0.055(5) 0.028(3) 0.036(4) 0.003(4) -0.004(4) 0.004(3)
  C8A 0.044(4) 0.032(3) 0.032(3) 0.001(3) 0.005(3) -0.004(3)
  C9A 0.037(4) 0.023(3) 0.040(4) 0.005(3) 0.003(3) 0.000(3)
  C10A 0.034(4) 0.023(3) 0.035(3) 0.004(3) 0.005(3) 0.006(3)
  C11A 0.055(5) 0.026(3) 0.045(4) 0.008(4) 0.008(4) 0.007(3)
  C12A 0.054(5) 0.021(3) 0.056(5) 0.008(4) 0.006(4) 0.005(3)
  C13A 0.051(5) 0.024(3) 0.044(4) 0.003(3) 0.004(4) 0.005(3)
  C14A 0.047(5) 0.026(3) 0.041(4) -0.009(3) 0.003(4) -0.006(3)
  C15A 0.072(6) 0.056(5) 0.040(4) -0.020(5) 0.007(4) -0.013(4)
  C16A 0.067(6) 0.040(4) 0.084(6) -0.024(4) 0.016(5) -0.018(4)
  C17A 0.065(5) 0.034(4) 0.052(5) -0.014(4) 0.005(4) -0.004(4)
  C18A 0.061(5) 0.038(4) 0.045(4) 0.006(4) 0.000(4) 0.018(3)
  C19A 0.047(5) 0.033(4) 0.046(4) 0.013(4) 0.005(4) 0.003(3)
  C20A 0.053(5) 0.041(4) 0.035(4) -0.018(4) 0.000(4) -0.006(3)
  C21A 0.048(5) 0.053(5) 0.046(4) -0.015(4) -0.005(4) 0.001(4)
  C22A 0.076(6) 0.057(5) 0.043(4) -0.032(5) 0.000(5) 0.006(4)
  C23A 0.072(7) 0.112(8) 0.045(5) -0.053(6) -0.009(5) 0.000(5)
  C27A 0.061(6) 0.064(6) 0.077(6) 0.013(5) -0.016(5) 0.016(5)
  C26A 0.074(6) 0.060(5) 0.054(5) -0.008(5) 0.009(5) 0.020(4)
  C28A 0.043(4) 0.031(4) 0.060(4) 0.012(4) -0.008(4) 0.002(3)
  C29A 0.048(5) 0.026(3) 0.057(5) -0.010(4) -0.002(4) -0.001(3)
  C30A 0.057(5) 0.044(4) 0.037(4) -0.005(4) -0.002(4) -0.004(3)
  O1B 0.055(3) 0.032(2) 0.071(3) 0.005(3) 0.005(3) -0.007(3)
  O3B 0.058(4) 0.063(4) 0.072(4) 0.002(3) -0.016(3) -0.029(3)
  O6B 0.041(3) 0.051(3) 0.033(2) 0.008(3) -0.001(2) 0.005(2)
  O7B 0.040(3) 0.035(2) 0.029(2) -0.009(2) -0.004(2) 0.002(2)
  O12B 0.104(6) 0.064(4) 0.096(5) 0.024(4) -0.028(4) 0.009(4)
  O13B 0.048(3) 0.054(3) 0.028(2) -0.002(3) -0.008(2) 0.007(2)
  O15B 0.046(3) 0.028(2) 0.059(3) 0.004(2) 0.012(3) 0.008(2)
  O19B 0.043(3) 0.065(3) 0.046(3) -0.012(3) -0.009(3) 0.002(3)
  O20B 0.054(3) 0.045(3) 0.048(3) -0.005(3) 0.007(3) -0.008(2)
  O21B 0.048(4) 0.052(3) 0.115(5) 0.018(3) 0.030(4) 0.007(3)
  O27B 0.058(4) 0.146(7) 0.124(6) -0.004(5) -0.045(4) 0.056(6)
  O26B 0.086(5) 0.064(4) 0.096(5) -0.018(4) 0.045(4) 0.008(4)
  O29B 0.090(5) 0.114(6) 0.088(5) 0.003(5) 0.050(4) 0.005(4)
  C1B 0.042(4) 0.040(4) 0.037(4) 0.009(4) 0.002(3) -0.002(3)
  C2B 0.043(5) 0.046(4) 0.051(4) 0.005(4) -0.001(4) -0.014(3)
  C3B 0.050(5) 0.063(5) 0.043(4) 0.015(5) 0.002(4) -0.017(4)
  C4B 0.030(4) 0.055(4) 0.034(4) 0.006(4) -0.006(3) -0.006(3)
  C5B 0.039(4) 0.033(3) 0.027(3) 0.004(3) -0.001(3) -0.001(3)
  C6B 0.038(4) 0.029(3) 0.029(3) 0.004(3) -0.003(3) 0.000(3)
  C7B 0.031(4) 0.029(3) 0.033(3) 0.000(3) -0.001(3) 0.003(3)
  C8B 0.028(4) 0.032(3) 0.029(3) 0.001(3) 0.002(3) -0.004(3)
  C9B 0.034(4) 0.034(3) 0.030(3) -0.002(3) -0.003(3) -0.005(3)
  C10B 0.033(4) 0.032(3) 0.028(3) 0.000(3) -0.005(3) -0.002(3)
  C11B 0.044(4) 0.055(4) 0.030(3) 0.008(4) -0.003(3) -0.007(3)
  C12B 0.039(5) 0.084(6) 0.043(4) 0.015(5) -0.015(4) 0.010(5)
  C13B 0.042(4) 0.030(3) 0.033(3) 0.001(3) 0.001(3) 0.004(3)
  C14B 0.040(4) 0.026(3) 0.029(3) -0.006(3) 0.002(3) 0.001(3)
  C15B 0.058(5) 0.035(4) 0.038(4) -0.001(4) 0.007(4) -0.006(3)
  C16B 0.058(5) 0.056(5) 0.029(3) -0.009(4) 0.005(4) -0.005(3)
  C17B 0.064(5) 0.042(4) 0.033(4) -0.001(4) 0.015(4) 0.012(3)
  C18B 0.053(5) 0.030(4) 0.065(5) 0.003(4) 0.014(4) 0.005(3)
  C19B 0.043(4) 0.041(4) 0.045(4) 0.003(4) -0.007(4) -0.001(3)
  C20B 0.052(5) 0.033(4) 0.032(3) -0.005(4) 0.005(3) -0.005(3)
  C21B 0.053(5) 0.033(4) 0.045(4) 0.010(4) 0.002(4) 0.003(3)
  C22B 0.050(5) 0.052(5) 0.047(4) -0.013(4) 0.018(4) 0.003(4)
  C23B 0.047(5) 0.065(6) 0.076(6) -0.002(5) 0.021(5) -0.009(5)
  C26B 0.101(9) 0.081(7) 0.141(10) -0.017(7) 0.053(8) 0.025(7)
  C27B 0.102(9) 0.174(14) 0.177(13) 0.029(10) -0.064(9) 0.090(11)
  C29B 0.053(5) 0.066(6) 0.039(4) 0.015(5) -0.002(4) 0.009(4)
  C28B 0.044(5) 0.075(6) 0.037(4) 0.008(4) 0.000(4) -0.005(4)
  C30B 0.045(5) 0.032(3) 0.044(4) -0.008(3) -0.005(4) -0.007(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
  O1A C1A . 1.416(8) ?
  O1A H1A . 0.8200 ?
  O3A C3A . 1.431(8) ?
  O3A H3A . 0.8200 ?
  O6A C28A . 1.449(8) ?
  O6A C6A . 1.453(7) ?
  O7A C7A . 1.415(7) ?
  O7A H7A . 0.8200 ?
  O12A C12A . 1.195(8) ?
  O13A C13A . 1.456(8) ?
  O13A C14A . 1.460(8) ?
  O15A C21A . 1.396(9) ?
  O15A C15A . 1.455(10) ?
  O19A C11A . 1.429(8) ?
  O19A C19A . 1.440(7) ?
  O20A C20A . 1.433(8) ?
  O20A H20A . 0.8200 ?
  O21A C23A . 1.355(10) ?
  O21A C21A . 1.442(9) ?
  O27A C12A . 1.354(9) ?
  O27A C27A . 1.459(8) ?
  O26A C29A . 1.332(8) ?
  O26A C26A . 1.437(8) ?
  O29A C29A . 1.236(9) ?
  C1A C2A . 1.540(9) ?
  C1A C10A . 1.564(9) ?
  C1A H1A1 . 0.9800 ?
  C2A C3A . 1.515(9) ?
  C2A H2A1 . 0.9700 ?
  C2A H2A2 . 0.9700 ?
  C3A C4A . 1.545(10) ?
  C3A H3A1 . 0.9800 ?
  C4A C29A . 1.498(9) ?
  C4A C5A . 1.532(8) ?
  C4A C28A . 1.573(9) ?
  C5A C6A . 1.469(9) ?
  C5A C10A . 1.519(8) ?
  C5A H5A . 0.9800 ?
  C6A C7A . 1.531(9) ?
  C6A H6A . 0.9800 ?
  C7A C8A . 1.551(9) ?
  C7A H7A1 . 0.9800 ?
  C8A C30A . 1.538(8) ?
  C8A C14A . 1.561(9) ?
  C8A C9A . 1.592(9) ?
  C9A C10A . 1.535(8) ?
  C9A C11A . 1.539(9) ?
  C9A H9A . 0.9800 ?
  C10A C19A . 1.530(9) ?
  C11A C12A . 1.525(9) ?
  C11A H11A . 0.9800 ?
  C13A C14A . 1.467(9) ?
  C13A C18A . 1.515(9) ?
  C13A C17A . 1.530(10) ?
  C14A C15A . 1.536(10) ?
  C15A C16A . 1.513(10) ?
  C15A H15A . 0.9800 ?
  C16A C17A . 1.519(10) ?
  C16A H16A . 0.9700 ?
  C16A H16B . 0.9700 ?
  C17A C20A . 1.555(10) ?
  C17A H17A . 0.9800 ?
  C18A H18A . 0.9600 ?
  C18A H18B . 0.9600 ?
  C18A H18C . 0.9600 ?
  C19A H19A . 0.9700 ?
  C19A H19B . 0.9700 ?
  C20A C22A . 1.519(10) ?
  C20A C21A . 1.555(10) ?
  C21A H21A . 0.9800 ?
  C22A C23A . 1.266(11) ?
  C22A H22A . 0.9300 ?
  C23A H23A . 0.9300 ?
  C27A H27A . 0.9600 ?
  C27A H27B . 0.9600 ?
  C27A H27C . 0.9600 ?
  C26A H26A . 0.9600 ?
  C26A H26B . 0.9600 ?
  C26A H26C . 0.9600 ?
  C28A H28A . 0.9700 ?
  C28A H28B . 0.9700 ?
  C30A H30A . 0.9600 ?
  C30A H30B . 0.9600 ?
  C30A H30C . 0.9600 ?
  O1B C1B . 1.435(8) ?
  O1B H1B . 0.8200 ?
  O3B C3B . 1.434(9) ?
  O3B H3B . 0.8200 ?
  O6B C6B . 1.448(7) ?
  O6B C28B . 1.449(8) ?
  O7B C7B . 1.451(7) ?
  O7B H7B . 0.8200 ?
  O12B C12B . 1.185(10) ?
  O13B C14B . 1.438(7) ?
  O13B C13B . 1.460(8) ?
  O15B C21B . 1.397(8) ?
  O15B C15B . 1.437(8) ?
  O19B C19B . 1.427(8) ?
  O19B C11B . 1.436(8) ?
  O20B C20B . 1.438(7) ?
  O20B H20B . 0.8200 ?
  O21B C23B . 1.364(9) ?
  O21B C21B . 1.456(8) ?
  O27B C12B . 1.324(10) ?
  O27B C27B . 1.469(12) ?
  O26B C29B . 1.304(10) ?
  O26B C26B . 1.453(10) ?
  O29B C29B . 1.213(9) ?
  C1B C2B . 1.524(9) ?
  C1B C10B . 1.560(8) ?
  C1B H1B1 . 0.9800 ?
  C2B C3B . 1.544(10) ?
  C2B H2B1 . 0.9700 ?
  C2B H2B2 . 0.9700 ?
  C3B C4B . 1.546(10) ?
  C3B H3B1 . 0.9800 ?
  C4B C29B . 1.506(11) ?
  C4B C5B . 1.510(9) ?
  C4B C28B . 1.538(9) ?
  C5B C6B . 1.494(8) ?
  C5B C10B . 1.529(9) ?
  C5B H5B . 0.9800 ?
  C6B C7B . 1.519(8) ?
  C6B H6B . 0.9800 ?
  C7B C8B . 1.565(8) ?
  C7B H7B1 . 0.9800 ?
  C8B C14B . 1.536(8) ?
  C8B C30B . 1.545(8) ?
  C8B C9B . 1.580(8) ?
  C9B C11B . 1.540(9) ?
  C9B C10B . 1.556(8) ?
  C9B H9B . 0.9800 ?
  C10B C19B . 1.528(9) ?
  C11B C12B . 1.520(11) ?
  C11B H11B . 0.9800 ?
  C13B C14B . 1.493(8) ?
  C13B C18B . 1.507(9) ?
  C13B C17B . 1.523(9) ?
  C14B C15B . 1.542(9) ?
  C15B C16B . 1.513(9) ?
  C15B H15B . 0.9800 ?
  C16B C17B . 1.526(10) ?
  C16B H16C . 0.9700 ?
  C16B H16D . 0.9700 ?
  C17B C20B . 1.556(10) ?
  C17B H17B . 0.9800 ?
  C18B H18D . 0.9600 ?
  C18B H18E . 0.9600 ?
  C18B H18F . 0.9600 ?
  C19B H19C . 0.9700 ?
  C19B H19D . 0.9700 ?
  C20B C22B . 1.502(10) ?
  C20B C21B . 1.544(9) ?
  C21B H21B . 0.9800 ?
  C22B C23B . 1.324(11) ?
  C22B H22B . 0.9300 ?
  C23B H23B . 0.9300 ?
  C26B H26D . 0.9600 ?
  C26B H26E . 0.9600 ?
  C26B H26F . 0.9600 ?
  C27B H27D . 0.9600 ?
  C27B H27E . 0.9600 ?
  C27B H27F . 0.9600 ?
  C28B H28C . 0.9700 ?
  C28B H28D . 0.9700 ?
  C30B H30D . 0.9600 ?
  C30B H30E . 0.9600 ?
  C30B H30F . 0.9600 ?