data_2202285
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1050
_journal_page_last  m1052
_publ_section_title
;
Sodium monensin dihydrate
;
loop_
_publ_author_name
  'Almeida Paz, Filipe A.'
  'Gates, Paul J.'
  'Fowler, Stan'
  'Gallimore, Andrew'
  'Harvey, Barbara'
  'Lopes, Norberto P.'
  'Stark, Christian B. W.'
  'Staunton, James'
  'Klinowski, Jacek'
  'Spencer, Jonathan B.'
_chemical_name_common  'Sodium-Monensin'
_chemical_formula_moiety  'C36 H61 Na O11, 2H2 O'
_chemical_formula_sum  'C36 H65 Na O13'
_chemical_formula_iupac  '[Na (C36 H61 O11)], 2H2 O'
_chemical_formula_weight  728.87
_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+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  12.4768(4)
_cell_length_b  14.1024(4)
_cell_length_c  22.1653(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3900.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.241
_diffrn_ambient_temperature  180(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
  Na1 0.37446(13) 0.67912(12) 0.78266(7) 0.0361(4) Uani d . 1 . . Na
  O1 0.2401(2) 0.8772(2) 0.66451(15) 0.0438(8) Uani d . 1 . . O
  O2 0.3039(2) 0.7590(2) 0.60858(13) 0.0335(6) Uani d . 1 . . O
  O3 -0.0164(2) 0.7368(2) 0.54377(13) 0.0349(6) Uani d . 1 . . O
  O4 0.0571(2) 0.61075(19) 0.73815(12) 0.0291(6) Uani d . 1 . . O
  O5 0.3321(2) 0.5593(2) 0.71392(14) 0.0379(7) Uani d D 1 . . O
  O6 0.1961(2) 0.63715(19) 0.80692(12) 0.0300(6) Uani d . 1 . . O
  O7 0.3311(2) 0.7158(2) 0.89122(13) 0.0362(6) Uani d . 1 . . O
  O8 0.5096(2) 0.60757(19) 0.84964(13) 0.0344(6) Uani d . 1 . . O
  O9 0.5616(2) 0.71847(19) 0.75835(13) 0.0323(6) Uani d . 1 . . O
  O10 0.3891(2) 0.8362(2) 0.74513(14) 0.0386(7) Uani d D 1 . . O
  O11 0.4813(2) 0.70342(19) 0.66535(14) 0.0370(7) Uani d D 1 . . O
  H11 0.4248 0.7322 0.6560 0.055 Uiso calc R 1 . . H
  H5 0.368(4) 0.569(4) 0.6824(17) 0.060(17) Uiso d D 1 . . H
  H10 0.348(5) 0.850(5) 0.716(2) 0.10(3) Uiso d D 1 . . H
  C1 0.2335(3) 0.8196(3) 0.62232(17) 0.0291(8) Uani d . 1 . . C
  C2 0.1310(3) 0.8227(3) 0.58338(18) 0.0309(8) Uani d . 1 . . C
  H2 0.0816 0.8715 0.6007 0.037 Uiso calc R 1 . . H
  C3 0.1603(3) 0.8524(3) 0.51880(19) 0.0377(9) Uani d . 1 . . C
  H3A 0.0947 0.8605 0.4950 0.057 Uiso calc R 1 . . H
  H3B 0.2051 0.8033 0.5003 0.057 Uiso calc R 1 . . H
  H3C 0.1999 0.9124 0.5199 0.057 Uiso calc R 1 . . H
  C4 0.0735(3) 0.7264(3) 0.58442(17) 0.0264(7) Uani d . 1 . . C
  H4 0.1231 0.6772 0.5678 0.032 Uiso calc R 1 . . H
  C5 -0.0515(4) 0.6497(3) 0.5179(2) 0.0404(10) Uani d . 1 . . C
  H5A -0.0953 0.6151 0.5472 0.061 Uiso calc R 1 . . H
  H5B 0.0109 0.6113 0.5069 0.061 Uiso calc R 1 . . H
  H5C -0.0942 0.6629 0.4817 0.061 Uiso calc R 1 . . H
  C6 0.0322(3) 0.6924(3) 0.64645(17) 0.0272(8) Uani d . 1 . . C
  H6 -0.0267 0.6462 0.6380 0.033 Uiso calc R 1 . . H
  C7 -0.0186(3) 0.7736(3) 0.68237(19) 0.0338(9) Uani d . 1 . . C
  H7A 0.0373 0.8181 0.6951 0.051 Uiso calc R 1 . . H
  H7B -0.0548 0.7478 0.7181 0.051 Uiso calc R 1 . . H
  H7C -0.0709 0.8067 0.6570 0.051 Uiso calc R 1 . . H
  C8 0.1156(3) 0.6391(3) 0.68446(16) 0.0264(7) Uani d . 1 . . C
  H8 0.1743 0.6838 0.6961 0.032 Uiso calc R 1 . . H
  C9 0.1648(3) 0.5505(3) 0.65516(18) 0.0316(8) Uani d . 1 . . C
  H9 0.2090 0.5717 0.6200 0.038 Uiso calc R 1 . . H
  C10 0.0813(4) 0.4790(3) 0.6319(2) 0.0409(10) Uani d . 1 . . C
  H10A 0.0298 0.4649 0.6640 0.061 Uiso calc R 1 . . H
  H10B 0.1176 0.4204 0.6196 0.061 Uiso calc R 1 . . H
  H10C 0.0435 0.5061 0.5972 0.061 Uiso calc R 1 . . H
  C11 0.2396(3) 0.5024(3) 0.70038(19) 0.0331(8) Uani d . 1 . . C
  H11A 0.2638 0.4404 0.6832 0.040 Uiso calc R 1 . . H
  C12 0.1827(4) 0.4841(3) 0.76001(19) 0.0355(9) Uani d . 1 . . C
  H12A 0.1325 0.4303 0.7547 0.043 Uiso calc R 1 . . H
  H12B 0.2365 0.4651 0.7905 0.043 Uiso calc R 1 . . H
  C13 0.1208(3) 0.5687(3) 0.78365(18) 0.0310(8) Uani d . 1 . . C
  C14 0.0476(4) 0.5475(3) 0.83669(19) 0.0403(10) Uani d . 1 . . C
  H14A -0.0246 0.5282 0.8228 0.048 Uiso calc R 1 . . H
  H14B 0.0778 0.4966 0.8624 0.048 Uiso calc R 1 . . H
  C15 0.0434(4) 0.6409(4) 0.8703(2) 0.0460(11) Uani d . 1 . . C
  H15A 0.0337 0.6301 0.9141 0.055 Uiso calc R 1 . . H
  H15B -0.0164 0.6806 0.8553 0.055 Uiso calc R 1 . . H
  C16 0.1514(3) 0.6888(3) 0.85778(18) 0.0342(9) Uani d . 1 . . C
  C17 0.1409(4) 0.7925(3) 0.8409(2) 0.0444(10) Uani d . 1 . . C
  H17A 0.0946 0.7985 0.8054 0.067 Uiso calc R 1 . . H
  H17B 0.2118 0.8185 0.8317 0.067 Uiso calc R 1 . . H
  H17C 0.1093 0.8276 0.8747 0.067 Uiso calc R 1 . . H
  C18 0.2304(4) 0.6761(3) 0.9101(2) 0.0402(10) Uani d . 1 . . C
  H18 0.2036 0.7118 0.9460 0.048 Uiso calc R 1 . . H
  C19 0.2593(5) 0.5760(4) 0.9291(2) 0.0512(12) Uani d . 1 . . C
  H19A 0.2582 0.5323 0.8942 0.061 Uiso calc R 1 . . H
  H19B 0.2090 0.5523 0.9602 0.061 Uiso calc R 1 . . H
  C20 0.3730(4) 0.5855(3) 0.9548(2) 0.0438(10) Uani d . 1 . . C
  H20A 0.4196 0.5338 0.9398 0.053 Uiso calc R 1 . . H
  H20B 0.3718 0.5834 0.9994 0.053 Uiso calc R 1 . . H
  C21 0.4135(4) 0.6826(3) 0.9323(2) 0.0417(10) Uani d . 1 . . C
  C22 0.4213(6) 0.7546(4) 0.9850(2) 0.0617(15) Uani d . 1 . . C
  H22A 0.4823 0.7367 1.0112 0.074 Uiso calc R 1 . . H
  H22B 0.3552 0.7506 1.0095 0.074 Uiso calc R 1 . . H
  C23 0.4368(7) 0.8595(5) 0.9639(4) 0.089(2) Uani d . 1 . . C
  H23A 0.3849 0.8741 0.9320 0.134 Uiso calc R 1 . . H
  H23B 0.5097 0.8678 0.9482 0.134 Uiso calc R 1 . . H
  H23C 0.4256 0.9023 0.9981 0.134 Uiso calc R 1 . . H
  C24 0.5139(4) 0.6824(3) 0.89411(19) 0.0372(9) Uani d . 1 . . C
  H24 0.5153 0.7438 0.8716 0.045 Uiso calc R 1 . . H
  C25 0.6243(4) 0.6699(4) 0.9231(2) 0.0507(12) Uani d . 1 . . C
  H25 0.6464 0.7296 0.9441 0.061 Uiso calc R 1 . . H
  C26 0.6359(5) 0.5853(4) 0.9654(3) 0.0614(15) Uani d . 1 . . C
  H26A 0.6321 0.5264 0.9421 0.092 Uiso calc R 1 . . H
  H26B 0.5779 0.5864 0.9953 0.092 Uiso calc R 1 . . H
  H26C 0.7051 0.5888 0.9862 0.092 Uiso calc R 1 . . H
  C27 0.6909(4) 0.6559(4) 0.8650(2) 0.0472(12) Uani d . 1 . . C
  H27A 0.7084 0.7176 0.8460 0.057 Uiso calc R 1 . . H
  H27B 0.7583 0.6214 0.8735 0.057 Uiso calc R 1 . . H
  C28 0.6163(3) 0.5967(3) 0.8242(2) 0.0366(9) Uani d . 1 . . C
  H28 0.6378 0.5285 0.8266 0.044 Uiso calc R 1 . . H
  C29 0.6128(3) 0.6270(3) 0.7577(2) 0.0328(9) Uani d . 1 . . C
  H29 0.5662 0.5816 0.7350 0.039 Uiso calc R 1 . . H
  C30 0.7222(3) 0.6317(3) 0.7268(2) 0.0373(10) Uani d . 1 . . C
  H30 0.7712 0.6711 0.7522 0.045 Uiso calc R 1 . . H
  C31 0.7712(4) 0.5325(4) 0.7201(3) 0.0534(13) Uani d . 1 . . C
  H31A 0.8439 0.5380 0.7037 0.080 Uiso calc R 1 . . H
  H31B 0.7271 0.4946 0.6926 0.080 Uiso calc R 1 . . H
  H31C 0.7739 0.5016 0.7596 0.080 Uiso calc R 1 . . H
  C32 0.7097(3) 0.6798(3) 0.6655(2) 0.0375(9) Uani d . 1 . . C
  H32A 0.7813 0.6881 0.6470 0.045 Uiso calc R 1 . . H
  H32B 0.6669 0.6385 0.6386 0.045 Uiso calc R 1 . . H
  C33 0.6552(3) 0.7761(3) 0.6707(2) 0.0352(9) Uani d . 1 . . C
  H33 0.6999 0.8165 0.6979 0.042 Uiso calc R 1 . . H
  C34 0.6468(4) 0.8268(4) 0.6099(2) 0.0497(12) Uani d . 1 . . C
  H34A 0.5939 0.7945 0.5846 0.075 Uiso calc R 1 . . H
  H34B 0.7168 0.8259 0.5899 0.075 Uiso calc R 1 . . H
  H34C 0.6244 0.8927 0.6164 0.075 Uiso calc R 1 . . H
  C35 0.5459(3) 0.7626(3) 0.70096(19) 0.0313(8) Uani d . 1 . . C
  C36 0.4888(3) 0.8548(3) 0.7160(2) 0.0367(9) Uani d . 1 . . C
  H36A 0.5347 0.8937 0.7427 0.044 Uiso calc R 1 . . H
  H36B 0.4759 0.8912 0.6784 0.044 Uiso calc R 1 . . H
  O12 0.3464(3) 0.6274(3) 0.51765(16) 0.0548(9) Uani d D 1 . . O
  H12D 0.388(5) 0.657(4) 0.490(2) 0.082 Uiso d D 1 . . H
  H12E 0.332(5) 0.666(3) 0.5488(18) 0.082 Uiso d D 1 . . H
  O13 0.4467(7) 0.5232(6) 0.6072(3) 0.139(3) Uani d DU 1 . . O
  H13A 0.406(9) 0.527(4) 0.569(3) 0.208 Uiso d D 1 . . H
  H13B 0.484(6) 0.584(3) 0.613(3) 0.208 Uiso d D 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
  Na1 0.0287(7) 0.0431(9) 0.0366(8) -0.0011(7) -0.0017(7) 0.0046(7)
  O1 0.0366(15) 0.0435(16) 0.0512(19) 0.0050(14) -0.0121(14) -0.0155(15)
  O2 0.0249(12) 0.0411(15) 0.0346(14) 0.0031(12) -0.0032(11) -0.0043(12)
  O3 0.0245(12) 0.0364(14) 0.0436(16) 0.0019(12) -0.0122(12) -0.0007(13)
  O4 0.0255(12) 0.0331(13) 0.0286(13) -0.0033(11) 0.0028(11) 0.0003(11)
  O5 0.0277(13) 0.0485(17) 0.0374(16) 0.0052(14) 0.0027(12) 0.0035(14)
  O6 0.0295(13) 0.0310(13) 0.0294(14) -0.0012(12) 0.0018(11) -0.0023(11)
  O7 0.0394(15) 0.0355(14) 0.0337(15) 0.0021(13) -0.0031(12) -0.0019(12)
  O8 0.0313(14) 0.0359(14) 0.0361(15) -0.0026(13) -0.0073(12) 0.0034(12)
  O9 0.0287(13) 0.0292(13) 0.0391(15) 0.0020(12) -0.0032(12) 0.0056(12)
  O10 0.0312(15) 0.0412(16) 0.0432(17) 0.0059(13) -0.0034(13) -0.0018(14)
  O11 0.0288(14) 0.0304(13) 0.0518(18) 0.0006(12) -0.0113(13) -0.0045(13)
  C1 0.0244(16) 0.0304(18) 0.0325(19) -0.0030(16) -0.0021(15) 0.0034(16)
  C2 0.0230(16) 0.0327(19) 0.037(2) 0.0006(17) -0.0023(16) 0.0006(16)
  C3 0.0314(19) 0.043(2) 0.039(2) -0.0059(19) -0.0074(17) 0.0091(19)
  C4 0.0195(15) 0.0302(18) 0.0296(18) 0.0015(15) -0.0043(14) -0.0027(15)
  C5 0.038(2) 0.043(2) 0.041(2) -0.008(2) -0.0118(19) -0.0007(19)
  C6 0.0216(16) 0.0275(17) 0.0324(19) -0.0003(15) -0.0001(14) 0.0006(15)
  C7 0.0260(17) 0.0335(19) 0.042(2) 0.0047(17) 0.0044(17) 0.0012(17)
  C8 0.0217(15) 0.0288(17) 0.0288(18) 0.0003(15) 0.0040(14) 0.0013(15)
  C9 0.0332(19) 0.0306(18) 0.031(2) 0.0034(17) 0.0034(16) -0.0003(16)
  C10 0.046(2) 0.035(2) 0.041(2) 0.001(2) -0.005(2) -0.0070(18)
  C11 0.037(2) 0.0250(17) 0.037(2) 0.0062(17) -0.0008(17) -0.0034(16)
  C12 0.042(2) 0.0292(18) 0.035(2) -0.0010(18) -0.0030(18) 0.0053(17)
  C13 0.0332(19) 0.0273(17) 0.0324(19) 0.0002(16) 0.0011(17) 0.0045(15)
  C14 0.043(2) 0.044(2) 0.034(2) -0.006(2) 0.0040(19) 0.0054(18)
  C15 0.040(2) 0.063(3) 0.036(2) -0.003(2) 0.0123(19) 0.000(2)
  C16 0.035(2) 0.041(2) 0.0267(19) 0.0040(18) 0.0035(16) -0.0045(17)
  C17 0.044(2) 0.041(2) 0.048(3) 0.010(2) 0.002(2) -0.006(2)
  C18 0.045(2) 0.045(2) 0.030(2) -0.005(2) 0.0055(18) -0.0033(18)
  C19 0.065(3) 0.049(3) 0.040(3) -0.008(3) -0.006(2) 0.013(2)
  C20 0.054(3) 0.044(2) 0.033(2) 0.004(2) -0.004(2) 0.0057(19)
  C21 0.052(3) 0.041(2) 0.033(2) -0.002(2) -0.0100(19) -0.0013(18)
  C22 0.091(4) 0.057(3) 0.037(3) -0.013(3) -0.011(3) -0.007(2)
  C23 0.105(6) 0.073(4) 0.089(5) 0.001(4) -0.025(5) -0.021(4)
  C24 0.046(2) 0.034(2) 0.031(2) -0.002(2) -0.0149(19) 0.0010(17)
  C25 0.050(3) 0.052(3) 0.050(3) -0.006(2) -0.027(2) 0.006(2)
  C26 0.060(3) 0.068(3) 0.057(3) 0.001(3) -0.023(3) 0.021(3)
  C27 0.035(2) 0.047(3) 0.060(3) -0.007(2) -0.020(2) 0.009(2)
  C28 0.0291(19) 0.0318(19) 0.049(2) 0.0001(17) -0.0058(18) 0.0051(18)
  C29 0.0256(18) 0.0265(18) 0.046(2) 0.0001(16) -0.0031(17) 0.0066(17)
  C30 0.0215(17) 0.036(2) 0.054(3) -0.0019(16) -0.0005(18) 0.0062(19)
  C31 0.035(2) 0.045(3) 0.080(4) 0.008(2) 0.016(2) 0.022(3)
  C32 0.0243(18) 0.036(2) 0.052(3) -0.0034(17) 0.0056(17) 0.008(2)
  C33 0.0291(18) 0.0304(18) 0.046(2) -0.0039(17) -0.0005(18) 0.0081(18)
  C34 0.049(3) 0.047(3) 0.053(3) 0.006(2) 0.008(2) 0.017(2)
  C35 0.0279(18) 0.0272(17) 0.039(2) -0.0011(16) -0.0060(16) -0.0002(16)
  C36 0.0331(19) 0.0292(18) 0.048(2) -0.0002(18) -0.0075(19) 0.0029(18)
  O12 0.061(2) 0.054(2) 0.050(2) -0.0113(18) 0.0108(18) -0.0094(17)
  O13 0.132(6) 0.182(7) 0.102(4) 0.055(5) 0.051(4) 0.042(5)
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
  Na1 O5 . 2.336(4) yes
  Na1 O6 . 2.365(3) yes
  Na1 O10 . 2.373(3) yes
  Na1 O9 . 2.459(3) yes
  Na1 O8 . 2.463(3) yes
  Na1 O7 . 2.520(3) yes
  O1 C1 . 1.242(5) yes
  O2 C1 . 1.263(5) yes
  O3 C5 . 1.425(5) no
  O3 C4 . 1.447(4) no
  O4 C13 . 1.415(5) no
  O4 C8 . 1.452(4) no
  O5 C11 . 1.438(5) no
  O5 H5 . 0.84(2) no
  O6 C13 . 1.442(5) no
  O6 C16 . 1.453(5) no
  O7 C18 . 1.438(5) no
  O7 C21 . 1.451(5) no
  O8 C24 . 1.445(5) no
  O8 C28 . 1.454(5) no
  O9 C35 . 1.430(5) no
  O9 C29 . 1.439(5) no
  O10 C36 . 1.426(5) no
  O10 H10 . 0.84(2) no
  O11 C35 . 1.403(5) no
  O11 H11 . 0.8400 no
  C1 C2 . 1.543(5) no
  C2 C4 . 1.535(5) no
  C2 C3 . 1.536(6) no
  C2 H2 . 1.0000 no
  C3 H3A . 0.9800 no
  C3 H3B . 0.9800 no
  C3 H3C . 0.9800 no
  C4 C6 . 1.545(5) no
  C4 H4 . 1.0000 no
  C5 H5A . 0.9800 no
  C5 H5B . 0.9800 no
  C5 H5C . 0.9800 no
  C6 C7 . 1.531(5) no
  C6 C8 . 1.536(5) no
  C6 H6 . 1.0000 no
  C7 H7A . 0.9800 no
  C7 H7B . 0.9800 no
  C7 H7C . 0.9800 no
  C8 C9 . 1.536(5) no
  C8 H8 . 1.0000 no
  C9 C11 . 1.528(6) no
  C9 C10 . 1.539(6) no
  C9 H9 . 1.0000 no
  C10 H10A . 0.9800 no
  C10 H10B . 0.9800 no
  C10 H10C . 0.9800 no
  C11 C12 . 1.522(6) no
  C11 H11A . 1.0000 no
  C12 C13 . 1.515(6) no
  C12 H12A . 0.9900 no
  C12 H12B . 0.9900 no
  C13 C14 . 1.518(6) no
  C14 C15 . 1.515(7) no
  C14 H14A . 0.9900 no
  C14 H14B . 0.9900 no
  C15 C16 . 1.533(6) no
  C15 H15A . 0.9900 no
  C15 H15B . 0.9900 no
  C16 C17 . 1.515(6) no
  C16 C18 . 1.532(6) no
  C17 H17A . 0.9800 no
  C17 H17B . 0.9800 no
  C17 H17C . 0.9800 no
  C18 C19 . 1.516(7) no
  C18 H18 . 1.0000 no
  C19 C20 . 1.535(7) no
  C19 H19A . 0.9900 no
  C19 H19B . 0.9900 no
  C20 C21 . 1.543(7) no
  C20 H20A . 0.9900 no
  C20 H20B . 0.9900 no
  C21 C24 . 1.512(7) no
  C21 C22 . 1.551(7) no
  C22 C23 . 1.563(9) no
  C22 H22A . 0.9900 no
  C22 H22B . 0.9900 no
  C23 H23A . 0.9800 no
  C23 H23B . 0.9800 no
  C23 H23C . 0.9800 no
  C24 C25 . 1.531(6) no
  C24 H24 . 1.0000 no
  C25 C26 . 1.524(7) no
  C25 C27 . 1.546(8) no
  C25 H25 . 1.0000 no
  C26 H26A . 0.9800 no
  C26 H26B . 0.9800 no
  C26 H26C . 0.9800 no
  C27 C28 . 1.543(6) no
  C27 H27A . 0.9900 no
  C27 H27B . 0.9900 no
  C28 C29 . 1.535(6) no
  C28 H28 . 1.0000 no
  C29 C30 . 1.529(5) no
  C29 H29 . 1.0000 no
  C30 C32 . 1.526(6) no
  C30 C31 . 1.534(7) no
  C30 H30 . 1.0000 no
  C31 H31A . 0.9800 no
  C31 H31B . 0.9800 no
  C31 H31C . 0.9800 no
  C32 C33 . 1.524(6) no
  C32 H32A . 0.9900 no
  C32 H32B . 0.9900 no
  C33 C34 . 1.528(6) no
  C33 C35 . 1.532(6) no
  C33 H33 . 1.0000 no
  C34 H34A . 0.9800 no
  C34 H34B . 0.9800 no
  C34 H34C . 0.9800 no
  C35 C36 . 1.520(5) no
  C36 H36A . 0.9900 no
  C36 H36B . 0.9900 no
  O12 H12D . 0.91(2) no
  O12 H12E . 0.90(2) no
  O13 H13A . 0.988(10) no
  O13 H13B . 0.986(10) no