#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202166.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_2202166
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m125
_journal_page_last  m127
_publ_section_title
;
4-(Tri-tert-butoxysilylthiomercurio)benzoic acid
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
loop_
_publ_author_name
  'Jaroslaw Chojnacki'
  'Agnieszka Walaszewska'
  'Elke Baum'
  'Wieslaw Wojnowski'
_chemical_formula_moiety  'C19 H32 Hg O5 S Si'
_chemical_formula_sum  'C19 H32 Hg O5 S Si'
_chemical_formula_iupac  '[Hg (C7 H5 O2) (C12 H27 O3 S Si)]'
_chemical_formula_weight  601.19
_symmetry_cell_setting  tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1, z+1/2'
  '-y+3/4, x+1/4, z+1/4'
  'y+3/4, -x+3/4, z+3/4'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, -y+3/2, z+1'
  '-y+5/4, x+3/4, z+3/4'
  'y+5/4, -x+5/4, z+5/4'
  '-x, -y, -z'
  'x-1/2, y-1, -z-1/2'
  'y-3/4, -x-1/4, -z-1/4'
  '-y-3/4, x-3/4, -z-3/4'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, y-1/2, -z'
  'y-1/4, -x+1/4, -z+1/4'
  '-y-1/4, x-1/4, -z-1/4'
_cell_length_a  22.5989(13)
_cell_length_b  22.5989(13)
_cell_length_c  39.015(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  19926(2)
_cell_formula_units_Z  32
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  1.603
_diffrn_ambient_temperature  200(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
  Hg1 0.594864(9) 0.750241(10) 0.087787(5) 0.03250(6) Uani d . 1 . . Hg
  S1 0.60877(6) 0.75462(7) 0.14790(3) 0.0381(4) Uani d . 1 . . S
  Si1 0.70246(7) 0.75658(7) 0.14612(4) 0.0311(3) Uani d . 1 . . Si
  O1 0.72985(16) 0.69532(16) 0.16025(9) 0.0393(9) Uani d . 1 . . O
  C1 0.7426(3) 0.6733(2) 0.19420(14) 0.0357(13) Uani d . 1 . . C
  C2 0.7315(4) 0.6070(3) 0.19221(19) 0.075(2) Uani d . 1 . . C
  H2A 0.6907 0.5998 0.1848 0.113 Uiso calc R 1 . . H
  H2B 0.7378 0.5893 0.2148 0.113 Uiso calc R 1 . . H
  H2C 0.7589 0.5893 0.1757 0.113 Uiso calc R 1 . . H
  C3 0.8069(3) 0.6869(3) 0.20202(17) 0.064(2) Uani d . 1 . . C
  H3A 0.8321 0.6699 0.1841 0.096 Uiso calc R 1 . . H
  H3B 0.8176 0.6697 0.2242 0.096 Uiso calc R 1 . . H
  H3C 0.8127 0.7299 0.2028 0.096 Uiso calc R 1 . . H
  C4 0.7014(3) 0.7015(3) 0.22060(14) 0.0431(15) Uani d . 1 . . C
  H4A 0.7067 0.7445 0.2204 0.065 Uiso calc R 1 . . H
  H4B 0.7108 0.6861 0.2434 0.065 Uiso calc R 1 . . H
  H4C 0.6603 0.6920 0.2149 0.065 Uiso calc R 1 . . H
  O2 0.72924(17) 0.80914(16) 0.16933(10) 0.0428(10) Uani d . 1 . . O
  C5 0.7247(3) 0.8731(3) 0.16981(15) 0.0444(15) Uani d . 1 . . C
  C6 0.7016(4) 0.8967(3) 0.13588(19) 0.078(2) Uani d . 1 . . C
  H6A 0.7289 0.8855 0.1174 0.116 Uiso calc R 1 . . H
  H6B 0.6987 0.9399 0.1370 0.116 Uiso calc R 1 . . H
  H6C 0.6625 0.8798 0.1313 0.116 Uiso calc R 1 . . H
  C7 0.6851(3) 0.8894(3) 0.19838(19) 0.068(2) Uani d . 1 . . C
  H7A 0.6445 0.8774 0.1929 0.102 Uiso calc R 1 . . H
  H7B 0.6864 0.9323 0.2019 0.102 Uiso calc R 1 . . H
  H7C 0.6980 0.8693 0.2193 0.102 Uiso calc R 1 . . H
  C8 0.7876(3) 0.8949(3) 0.1772(3) 0.087(3) Uani d . 1 . . C
  H8A 0.8031 0.8746 0.1975 0.131 Uiso calc R 1 . . H
  H8B 0.7870 0.9376 0.1813 0.131 Uiso calc R 1 . . H
  H8C 0.8131 0.8863 0.1575 0.131 Uiso calc R 1 . . H
  O3 0.71820(16) 0.76226(18) 0.10562(9) 0.0433(10) Uani d . 1 . . O
  C9 0.7715(2) 0.7479(3) 0.08589(15) 0.0438(14) Uani d . 1 . . C
  C10 0.7657(3) 0.6849(3) 0.0741(2) 0.075(2) Uani d . 1 . . C
  H10A 0.7642 0.6586 0.0940 0.113 Uiso calc R 1 . . H
  H10B 0.7999 0.6744 0.0598 0.113 Uiso calc R 1 . . H
  H10C 0.7293 0.6805 0.0606 0.113 Uiso calc R 1 . . H
  C11 0.7702(3) 0.7905(3) 0.05556(15) 0.0562(18) Uani d . 1 . . C
  H11A 0.7326 0.7863 0.0433 0.084 Uiso calc R 1 . . H
  H11B 0.8030 0.7813 0.0400 0.084 Uiso calc R 1 . . H
  H11C 0.7743 0.8312 0.0639 0.084 Uiso calc R 1 . . H
  C12 0.8264(3) 0.7575(4) 0.1074(2) 0.085(3) Uani d . 1 . . C
  H12A 0.8283 0.7990 0.1147 0.128 Uiso calc R 1 . . H
  H12B 0.8616 0.7480 0.0938 0.128 Uiso calc R 1 . . H
  H12C 0.8250 0.7318 0.1276 0.128 Uiso calc R 1 . . H
  C13 0.5880(2) 0.7506(2) 0.03466(11) 0.0290(12) Uani d . 1 . . C
  C14 0.6105(2) 0.7986(2) 0.01675(13) 0.0340(13) Uani d . 1 . . C
  H14 0.6284 0.8301 0.0291 0.041 Uiso calc R 1 . . H
  C15 0.6075(2) 0.8019(2) -0.01857(13) 0.0336(13) Uani d . 1 . . C
  H15 0.6221 0.8359 -0.0301 0.040 Uiso calc R 1 . . H
  C16 0.5832(2) 0.7557(2) -0.03716(12) 0.0273(12) Uani d . 1 . . C
  C17 0.5605(2) 0.7075(2) -0.01970(13) 0.0289(12) Uani d . 1 . . C
  H17 0.5431 0.6757 -0.0321 0.035 Uiso calc R 1 . . H
  C18 0.5630(2) 0.7053(2) 0.01582(13) 0.0288(12) Uani d . 1 . . C
  H18 0.5473 0.6719 0.0274 0.035 Uiso calc R 1 . . H
  C19 0.5820(2) 0.7577(2) -0.07511(13) 0.0329(13) Uani d . 1 . . C
  O4 0.6000(2) 0.8056(2) -0.08868(10) 0.0571(12) Uani d D 1 . . O
  H4D 0.605(3) 0.806(3) -0.1091(6) 0.069 Uiso d D 1 . . H
  O5 0.56481(19) 0.71348(17) -0.09235(9) 0.0474(10) Uani d . 1 . . O
  Hg2 0.943631(10) 0.332832(10) 0.085467(5) 0.03750(6) Uani d . 1 . . Hg
  S2 0.92374(8) 0.33250(7) 0.14461(4) 0.0479(4) Uani d . 1 . . S
  Si2 0.89030(7) 0.42009(7) 0.14750(4) 0.0336(4) Uani d . 1 . . Si
  O6 0.83281(18) 0.42371(18) 0.17110(11) 0.0528(11) Uani d . 1 . . O
  C20 0.7758(3) 0.3918(3) 0.1727(2) 0.060(2) Uani d . 1 . . C
  C21 0.7597(4) 0.3650(4) 0.1390(3) 0.103(3) Uani d . 1 . . C
  H21A 0.7561 0.3962 0.1217 0.155 Uiso calc R 1 . . H
  H21B 0.7219 0.3441 0.1412 0.155 Uiso calc R 1 . . H
  H21C 0.7905 0.3370 0.1321 0.155 Uiso calc R 1 . . H
  C22 0.7848(3) 0.3444(3) 0.1997(2) 0.078(2) Uani d . 1 . . C
  H22A 0.8158 0.3170 0.1922 0.116 Uiso calc R 1 . . H
  H22B 0.7477 0.3226 0.2031 0.116 Uiso calc R 1 . . H
  H22C 0.7966 0.3629 0.2214 0.116 Uiso calc R 1 . . H
  C23 0.7330(4) 0.4386(4) 0.1851(3) 0.114(4) Uani d . 1 . . C
  H23A 0.7463 0.4539 0.2073 0.170 Uiso calc R 1 . . H
  H23B 0.6935 0.4212 0.1876 0.170 Uiso calc R 1 . . H
  H23C 0.7314 0.4710 0.1685 0.170 Uiso calc R 1 . . H
  O7 0.88187(19) 0.43994(17) 0.10798(10) 0.0483(11) Uani d . 1 . . O
  C24 0.8760(3) 0.4977(3) 0.09173(17) 0.0519(17) Uani d . 1 . . C
  C25 0.9362(4) 0.5179(4) 0.0815(3) 0.104(3) Uani d . 1 . . C
  H25A 0.9614 0.5208 0.1019 0.155 Uiso calc R 1 . . H
  H25B 0.9335 0.5567 0.0704 0.155 Uiso calc R 1 . . H
  H25C 0.9535 0.4894 0.0654 0.155 Uiso calc R 1 . . H
  C26 0.8380(4) 0.4868(4) 0.0607(2) 0.101(3) Uani d . 1 . . C
  H26A 0.8580 0.4587 0.0455 0.151 Uiso calc R 1 . . H
  H26B 0.8314 0.5241 0.0486 0.151 Uiso calc R 1 . . H
  H26C 0.7999 0.4703 0.0679 0.151 Uiso calc R 1 . . H
  C27 0.8470(4) 0.5424(4) 0.1150(2) 0.106(3) Uani d . 1 . . C
  H27A 0.8070 0.5290 0.1208 0.159 Uiso calc R 1 . . H
  H27B 0.8448 0.5807 0.1032 0.159 Uiso calc R 1 . . H
  H27C 0.8704 0.5465 0.1360 0.159 Uiso calc R 1 . . H
  O8 0.93869(19) 0.46480(18) 0.16389(11) 0.0540(11) Uani d . 1 . . O
  C28 0.9559(3) 0.4781(3) 0.19892(17) 0.0535(18) Uani d . 1 . . C
  C29 1.0218(3) 0.4948(4) 0.1957(2) 0.080(2) Uani d . 1 . . C
  H29A 1.0259 0.5288 0.1803 0.120 Uiso calc R 1 . . H
  H29B 1.0439 0.4611 0.1864 0.120 Uiso calc R 1 . . H
  H29C 1.0375 0.5050 0.2183 0.120 Uiso calc R 1 . . H
  C30 0.9506(3) 0.4241(3) 0.22158(18) 0.069(2) Uani d . 1 . . C
  H30A 0.9671 0.4329 0.2442 0.103 Uiso calc R 1 . . H
  H30B 0.9725 0.3911 0.2112 0.103 Uiso calc R 1 . . H
  H30C 0.9089 0.4132 0.2239 0.103 Uiso calc R 1 . . H
  C31 0.9197(4) 0.5293(3) 0.2122(2) 0.074(2) Uani d . 1 . . C
  H31A 0.9264 0.5641 0.1978 0.111 Uiso calc R 1 . . H
  H31B 0.9316 0.5383 0.2358 0.111 Uiso calc R 1 . . H
  H31C 0.8777 0.5188 0.2118 0.111 Uiso calc R 1 . . H
  C32 0.9571(3) 0.3347(2) 0.03273(13) 0.0376(14) Uani d . 1 . . C
  C33 0.9114(3) 0.3465(3) 0.01045(14) 0.0409(14) Uani d . 1 . . C
  H33 0.8731 0.3544 0.0193 0.049 Uiso calc R 1 . . H
  C34 0.9204(3) 0.3471(3) -0.02487(14) 0.0400(14) Uani d . 1 . . C
  H34 0.8882 0.3551 -0.0398 0.048 Uiso calc R 1 . . H
  C35 0.9761(2) 0.3362(2) -0.03848(12) 0.0287(12) Uani d . 1 . . C
  C36 1.0226(2) 0.3246(3) -0.01616(13) 0.0373(14) Uani d . 1 . . C
  H36 1.0611 0.3170 -0.0250 0.045 Uiso calc R 1 . . H
  C37 1.0129(2) 0.3241(3) 0.01916(13) 0.0389(14) Uani d . 1 . . C
  H37 1.0451 0.3164 0.0342 0.047 Uiso calc R 1 . . H
  C38 0.9829(3) 0.3361(2) -0.07621(13) 0.0345(13) Uani d . 1 . . C
  O9 0.94086(18) 0.3546(2) -0.09452(9) 0.0520(11) Uani d . 1 . . O
  O10 1.03189(18) 0.31802(19) -0.08845(10) 0.0472(10) Uani d D 1 . . O
  H10D 1.036(3) 0.322(3) -0.1084(6) 0.057 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
  Hg1 0.03400(13) 0.04860(14) 0.01492(9) 0.00315(10) -0.00058(9) -0.00133(9)
  S1 0.0326(8) 0.0663(11) 0.0155(6) -0.0009(7) 0.0002(5) -0.0021(6)
  Si1 0.0319(9) 0.0406(9) 0.0208(7) -0.0016(7) -0.0010(6) 0.0030(6)
  O1 0.050(2) 0.044(2) 0.0235(19) 0.0041(18) -0.0077(18) -0.0012(17)
  C1 0.050(4) 0.028(3) 0.028(3) -0.004(3) -0.008(3) 0.005(2)
  C2 0.121(7) 0.049(5) 0.055(5) -0.001(4) -0.004(4) 0.000(4)
  C3 0.048(4) 0.104(6) 0.040(4) 0.006(4) -0.015(3) 0.008(4)
  C4 0.047(4) 0.057(4) 0.025(3) -0.002(3) 0.003(3) 0.002(3)
  O2 0.055(3) 0.034(2) 0.040(2) -0.0046(18) -0.0143(19) 0.0072(18)
  C5 0.056(4) 0.037(4) 0.040(4) -0.004(3) 0.004(3) 0.008(3)
  C6 0.126(8) 0.053(5) 0.053(5) 0.007(4) -0.007(4) 0.016(4)
  C7 0.079(6) 0.062(5) 0.063(5) 0.002(4) 0.008(4) 0.000(4)
  C8 0.062(5) 0.052(5) 0.148(9) -0.021(4) -0.005(5) 0.002(5)
  O3 0.033(2) 0.072(3) 0.025(2) 0.0023(19) 0.0062(16) 0.0054(18)
  C9 0.035(3) 0.064(4) 0.032(3) 0.003(3) 0.007(3) 0.001(3)
  C10 0.081(6) 0.067(5) 0.077(6) 0.013(4) 0.029(4) 0.009(4)
  C11 0.065(5) 0.071(5) 0.033(4) -0.001(4) 0.025(3) 0.008(3)
  C12 0.035(4) 0.162(9) 0.059(5) 0.004(5) 0.008(4) 0.000(5)
  C13 0.031(3) 0.043(3) 0.013(2) 0.007(2) 0.002(2) 0.002(2)
  C14 0.034(3) 0.044(4) 0.024(3) 0.004(2) -0.004(2) -0.007(2)
  C15 0.052(4) 0.026(3) 0.023(3) 0.004(2) -0.002(2) 0.006(2)
  C16 0.030(3) 0.033(3) 0.018(2) 0.008(2) -0.003(2) -0.002(2)
  C17 0.026(3) 0.036(3) 0.025(3) 0.005(2) -0.002(2) -0.005(2)
  C18 0.029(3) 0.035(3) 0.023(3) 0.003(2) -0.001(2) 0.002(2)
  C19 0.038(3) 0.035(3) 0.026(3) 0.007(3) -0.003(2) 0.002(3)
  O4 0.087(3) 0.066(3) 0.018(2) -0.018(2) -0.007(2) 0.009(2)
  O5 0.077(3) 0.046(3) 0.019(2) 0.002(2) -0.0071(19) -0.0066(18)
  Hg2 0.05162(15) 0.04519(14) 0.01569(9) 0.00499(10) 0.00202(10) 0.00142(9)
  S2 0.0809(12) 0.0435(10) 0.0192(7) 0.0156(8) 0.0086(7) 0.0042(6)
  Si2 0.0398(10) 0.0321(9) 0.0289(8) -0.0036(7) 0.0023(7) -0.0001(6)
  O6 0.049(3) 0.052(3) 0.058(3) -0.002(2) 0.013(2) -0.004(2)
  C20 0.040(4) 0.054(4) 0.085(6) 0.003(3) 0.014(4) 0.018(4)
  C21 0.076(7) 0.132(9) 0.102(8) -0.036(6) -0.030(5) 0.016(6)
  C22 0.078(6) 0.060(5) 0.095(7) -0.003(4) 0.012(5) 0.024(4)
  C23 0.065(6) 0.075(6) 0.200(12) 0.018(5) 0.050(6) 0.023(6)
  O7 0.072(3) 0.039(3) 0.034(2) 0.005(2) -0.001(2) 0.0093(18)
  C24 0.062(5) 0.049(4) 0.044(4) 0.002(3) -0.001(3) 0.017(3)
  C25 0.086(7) 0.081(7) 0.143(10) -0.020(5) 0.012(6) 0.034(6)
  C26 0.119(8) 0.098(7) 0.084(7) 0.022(6) -0.026(6) 0.026(5)
  C27 0.161(10) 0.068(6) 0.090(7) 0.062(6) 0.017(6) 0.012(5)
  O8 0.068(3) 0.053(3) 0.040(2) -0.013(2) -0.005(2) -0.002(2)
  C28 0.077(5) 0.041(4) 0.042(4) -0.011(3) -0.019(3) -0.013(3)
  C29 0.083(6) 0.080(6) 0.076(6) -0.023(5) -0.019(4) -0.014(4)
  C30 0.092(6) 0.062(5) 0.052(5) -0.011(4) -0.019(4) 0.000(4)
  C31 0.090(6) 0.060(5) 0.073(6) -0.009(4) -0.001(4) -0.020(4)
  C32 0.048(4) 0.044(4) 0.021(3) -0.001(3) 0.005(3) -0.002(2)
  C33 0.037(3) 0.061(4) 0.025(3) 0.003(3) 0.003(3) 0.000(3)
  C34 0.043(4) 0.050(4) 0.027(3) 0.003(3) -0.008(3) 0.007(3)
  C35 0.037(3) 0.031(3) 0.017(2) -0.007(2) 0.000(2) 0.001(2)
  C36 0.033(3) 0.057(4) 0.022(3) 0.000(3) 0.000(2) 0.002(3)
  C37 0.038(4) 0.064(4) 0.016(3) 0.003(3) -0.010(2) 0.000(2)
  C38 0.043(4) 0.041(3) 0.020(3) -0.009(3) -0.001(2) 0.003(2)
  O9 0.051(3) 0.087(3) 0.019(2) 0.013(2) -0.0025(18) 0.0066(19)
  O10 0.049(3) 0.076(3) 0.0176(19) 0.004(2) 0.006(2) 0.000(2)
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
  Hg1 S1 15_565 3.2465(15) yes
  Hg1 S1 12_766 3.3737(15) yes
  Hg2 S2 15_665 3.2365(16) yes
  Hg2 S2 12_756 3.7255(18) yes
  Hg1 C13 . 2.078(5) yes
  Hg1 S1 . 2.3685(13) yes
  S1 Si1 . 2.119(2) yes
  Si1 O2 . 1.611(4) yes
  Si1 O1 . 1.614(4) yes
  Si1 O3 . 1.625(4) yes
  O1 C1 . 1.444(6) yes
  C1 C3 . 1.517(8) no
  C1 C2 . 1.520(8) no
  C1 C4 . 1.528(8) no
  C2 H2A . 0.9800 no
  C2 H2B . 0.9800 no
  C2 H2C . 0.9800 no
  C3 H3A . 0.9800 no
  C3 H3B . 0.9800 no
  C3 H3C . 0.9800 no
  C4 H4A . 0.9800 no
  C4 H4B . 0.9800 no
  C4 H4C . 0.9800 no
  O2 C5 . 1.449(6) no
  C5 C7 . 1.477(9) no
  C5 C6 . 1.519(9) no
  C5 C8 . 1.531(9) no
  C6 H6A . 0.9800 no
  C6 H6B . 0.9800 no
  C6 H6C . 0.9800 no
  C7 H7A . 0.9800 no
  C7 H7B . 0.9800 no
  C7 H7C . 0.9800 no
  C8 H8A . 0.9800 no
  C8 H8B . 0.9800 no
  C8 H8C . 0.9800 no
  O3 C9 . 1.466(6) no
  C9 C10 . 1.504(9) no
  C9 C12 . 1.513(9) no
  C9 C11 . 1.525(8) no
  C10 H10A . 0.9800 no
  C10 H10B . 0.9800 no
  C10 H10C . 0.9800 no
  C11 H11A . 0.9800 no
  C11 H11B . 0.9800 no
  C11 H11C . 0.9800 no
  C12 H12A . 0.9800 no
  C12 H12B . 0.9800 no
  C12 H12C . 0.9800 no
  C13 C18 . 1.381(7) no
  C13 C14 . 1.387(7) no
  C14 C15 . 1.382(7) no
  C14 H14 . 0.9500 no
  C15 C16 . 1.385(7) no
  C15 H15 . 0.9500 no
  C16 C17 . 1.384(7) no
  C16 C19 . 1.482(7) yes
  C17 C18 . 1.388(7) no
  C17 H17 . 0.9500 no
  C18 H18 . 0.9500 no
  C19 O5 . 1.266(6) yes
  C19 O4 . 1.272(7) yes
  O4 H4D . 0.81(2) no
  Hg2 C32 . 2.080(5) yes
  Hg2 S2 . 2.3508(14) yes
  S2 Si2 . 2.122(2) yes
  Si2 O6 . 1.595(4) yes
  Si2 O7 . 1.617(4) yes
  Si2 O8 . 1.620(4) yes
  O6 C20 . 1.478(7) no
  C20 C21 . 1.492(11) no
  C20 C23 . 1.513(10) no
  C20 C22 . 1.518(9) no
  C21 H21A . 0.9800 no
  C21 H21B . 0.9800 no
  C21 H21C . 0.9800 no
  C22 H22A . 0.9800 no
  C22 H22B . 0.9800 no
  C22 H22C . 0.9800 no
  C23 H23A . 0.9800 no
  C23 H23B . 0.9800 no
  C23 H23C . 0.9800 no
  O7 C24 . 1.458(7) no
  C24 C25 . 1.491(10) no
  C24 C26 . 1.503(10) no
  C24 C27 . 1.505(10) no
  C25 H25A . 0.9800 no
  C25 H25B . 0.9800 no
  C25 H25C . 0.9800 no
  C26 H26A . 0.9800 no
  C26 H26B . 0.9800 no
  C26 H26C . 0.9800 no
  C27 H27A . 0.9800 no
  C27 H27B . 0.9800 no
  C27 H27C . 0.9800 no
  O8 C28 . 1.453(7) no
  C28 C31 . 1.509(9) no
  C28 C30 . 1.513(9) no
  C28 C29 . 1.540(9) no
  C29 H29A . 0.9800 no
  C29 H29B . 0.9800 no
  C29 H29C . 0.9800 no
  C30 H30A . 0.9800 no
  C30 H30B . 0.9800 no
  C30 H30C . 0.9800 no
  C31 H31A . 0.9800 no
  C31 H31B . 0.9800 no
  C31 H31C . 0.9800 no
  C32 C33 . 1.375(8) no
  C32 C37 . 1.389(7) no
  C33 C34 . 1.393(7) no
  C33 H33 . 0.9500 no
  C34 C35 . 1.388(7) no
  C34 H34 . 0.9500 no
  C35 C36 . 1.390(7) no
  C35 C38 . 1.480(7) yes
  C36 C37 . 1.395(7) no
  C36 H36 . 0.9500 no
  C37 H37 . 0.9500 no
  C38 O9 . 1.260(6) yes
  C38 O10 . 1.272(7) yes
  O10 H10D . 0.79(2) no
_cod_database_code 2202166