#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/12/2011224.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011224
loop_
_publ_author_name
'Gzella, Andrzej'
_publ_section_title
;
 Triterpenoide. XX. 3β-Acetoxy-12-oxo-18β-olean- und
 3β-Acetoxy-12,19-dioxo-9(11),13(18)-oleandien-28-säure-methylester
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              983
_journal_page_last               985
_journal_paper_doi               10.1107/S0108270100005801
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C33 H52 O5'
_chemical_formula_sum            'C33 H52 O5'
_chemical_formula_weight         528.75
_chemical_name_systematic
;
Methyl 3β-acetoxy-12-oxo-18β-olean-28-oate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.0662(16)
_cell_length_b                   22.083(3)
_cell_length_c                   40.141(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      12.6
_cell_volume                     6263.7(18)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1991)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'Kuma Diffraction KM-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10738
_diffrn_reflns_theta_full        65.10
_diffrn_reflns_theta_max         65.1
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        11.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .577
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .09
_refine_diff_density_max         .195
_refine_diff_density_min         -.179
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .0(2)
_refine_ls_extinction_coef       .00025(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0813P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .130
_reflns_number_gt                7013
_reflns_number_total             10265
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1393.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_hbond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011224
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'
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 .4257(2) .25620(7) .05032(4) .0597(4) Uani d . 1 . . O
O2a .3864(3) .28635(10) .10255(5) .0936(6) Uani d . 1 . . O
O3A .1264(3) -.10117(9) .12945(5) .0889(6) Uani d . 1 . . O
O4A .2997(5) -.25256(14) .05773(8) .1321(10) Uani d . 1 . . O
O5A .5927(5) -.27344(12) .04357(7) .1301(10) Uani d . 1 . . O
C1A .2323(3) .10562(11) .07847(6) .0621(6) Uani d . 1 . . C
H1A .1033 .0916 .0813 .075 Uiso calc . 1 . . H
H1B .2931 .1047 .1001 .075 Uiso calc . 1 . . H
C2A .2287(3) .17072(11) .06593(6) .0631(6) Uani d . 1 . . C
H2A .1599 .1727 .0451 .076 Uiso calc . 1 . . H
H2B .1641 .1962 .0820 .076 Uiso calc . 1 . . H
C3A .4284(3) .19339(11) .06084(6) .0549(5) Uani d . 1 . . C
H3A .4949 .1911 .0822 .066 Uiso calc . 1 . . H
C4A .5409(3) .15687(10) .03526(5) .0522(5) Uani d . 1 . . C
C5A .5349(3) .09001(10) .04694(5) .0511(5) Uani d . 1 . . C
H5A .6008 .0903 .0684 .061 Uiso calc . 1 . . H
C6A .6486(3) .04619(11) .02571(6) .0609(6) Uani d . 1 . . C
H6A .5788 .0371 .0055 .073 Uiso calc . 1 . . H
H6B .7672 .0651 .0194 .073 Uiso calc . 1 . . H
C7A .6892(3) -.01221(11) .04423(7) .0643(6) Uani d . 1 . . C
H7A .7717 -.0033 .0629 .077 Uiso calc . 1 . . H
H7B .7568 -.0394 .0295 .077 Uiso calc . 1 . . H
C8A .5109(3) -.04485(10) .05735(6) .0557(6) Uani d . 1 . . C
C9A .3806(3) .00212(10) .07449(6) .0534(5) Uani d . 1 . . C
H9A .4515 .0153 .0942 .064 Uiso calc . 1 . . H
C10A .3368(3) .06210(11) .05500(6) .0538(5) Uani d . 1 . . C
C11A .2026(3) -.02887(11) .08859(7) .0661(7) Uani d . 1 . . C
H11A .1407 -.0007 .1036 .079 Uiso calc . 1 . . H
H11B .1163 -.0364 .0703 .079 Uiso calc . 1 . . H
C12A .2329(3) -.08725(11) .10683(7) .0636(6) Uani d . 1 . . C
C13A .3850(4) -.12913(11) .09435(6) .0608(6) Uani d . 1 . . C
H13A .3361 -.1436 .0729 .073 Uiso calc . 1 . . H
C14A .5676(3) -.09381(11) .08484(6) .0580(6) Uani d . 1 . . C
C15A .7142(4) -.13912(12) .07077(7) .0721(7) Uani d . 1 . . C
H15A .6760 -.1506 .0484 .087 Uiso calc . 1 . . H
H15B .8357 -.1189 .0691 .087 Uiso calc . 1 . . H
C16A .7382(4) -.19603(13) .09144(9) .0846(9) Uani d . 1 . . C
H16A .7911 -.1853 .1129 .102 Uiso calc . 1 . . H
H16B .8271 -.2228 .0804 .102 Uiso calc . 1 . . H
C17A .5495(4) -.22991(12) .09680(8) .0802(8) Uani d . 1 . . C
C18A .4098(4) -.18741(11) .11504(7) .0700(7) Uani d . 1 . . C
H18A .2869 -.2080 .1147 .084 Uiso calc . 1 . . H
C19A .4607(4) -.17893(13) .15148(7) .0811(8) Uani d . 1 . . C
H19A .3668 -.1529 .1617 .097 Uiso calc . 1 . . H
H19B .5818 -.1584 .1528 .097 Uiso calc . 1 . . H
C20A .4725(6) -.23781(15) .17136(8) .0984(11) Uani d . 1 . . C
C21A .6193(6) -.27842(17) .15384(10) .1151(13) Uani d . 1 . . C
H21A .7432 -.2599 .1560 .138 Uiso calc . 1 . . H
H21B .6235 -.3173 .1651 .138 Uiso calc . 1 . . H
C22A .5790(6) -.28859(14) .11809(10) .1107(13) Uani d . 1 . . C
H22A .4660 -.3133 .1163 .133 Uiso calc . 1 . . H
H22B .6829 -.3115 .1086 .133 Uiso calc . 1 . . H
C23A .7467(3) .17965(12) .03700(7) .0652(6) Uani d . 1 . . C
H23A .7488 .2228 .0341 .078 Uiso calc R 1 . . H
H23B .8197 .1609 .0197 .078 Uiso calc R 1 . . H
H23C .7998 .1695 .0583 .078 Uiso calc R 1 . . H
C24A .4685(4) .16767(12) -.00013(6) .0657(6) Uani d . 1 . . C
H24A .3332 .1638 -.0005 .079 Uiso calc R 1 . . H
H24B .5234 .1383 -.0149 .079 Uiso calc R 1 . . H
H24C .5033 .2077 -.0072 .079 Uiso calc R 1 . . H
C25A .2121(4) .05261(12) .02414(7) .0697(7) Uani d . 1 . . C
H25A .1172 .0227 .0289 .084 Uiso calc R 1 . . H
H25B .2890 .0390 .0059 .084 Uiso calc R 1 . . H
H25C .1520 .0901 .0183 .084 Uiso calc R 1 . . H
C26A .4139(4) -.07485(13) .02723(6) .0738(7) Uani d . 1 . . C
H26A .4191 -.0480 .0085 .089 Uiso calc R 1 . . H
H26B .2842 -.0833 .0326 .089 Uiso calc R 1 . . H
H26C .4779 -.1119 .0219 .089 Uiso calc R 1 . . H
C27A .6512(4) -.06277(12) .11610(7) .0683(7) Uani d . 1 . . C
H27A .7329 -.0906 .1275 .082 Uiso calc R 1 . . H
H27B .5502 -.0507 .1307 .082 Uiso calc R 1 . . H
H27C .7222 -.0277 .1095 .082 Uiso calc R 1 . . H
C28A .4645(7) -.25178(14) .06431(9) .0943(10) Uani d . 1 . . C
C29A .5409(8) -.2239(2) .20643(9) .1384(18) Uani d . 1 . . C
H29A .4473 -.2001 .2178 .166 Uiso calc R 1 . . H
H29B .6574 -.2016 .2053 .166 Uiso calc R 1 . . H
H29C .5612 -.2611 .2183 .166 Uiso calc R 1 . . H
C30A .2818(7) -.26909(17) .17396(10) .1212(14) Uani d . 1 . . C
H30A .2941 -.3049 .1873 .145 Uiso calc R 1 . . H
H30B .2386 -.2800 .1521 .145 Uiso calc R 1 . . H
H30C .1921 -.2421 .1841 .145 Uiso calc R 1 . . H
C31A .4065(4) .29817(12) .07359(7) .0661(7) Uani d . 1 . . C
C32A .4179(5) .36040(12) .06009(8) .0867(8) Uani d . 1 . . C
H32A .3032 .3697 .0483 .104 Uiso calc R 1 . . H
H32B .5234 .3633 .0451 .104 Uiso calc R 1 . . H
H32C .4344 .3886 .0781 .104 Uiso calc R 1 . . H
C33A .5246(10) -.2989(2) .01258(12) .176(3) Uani d . 1 . . C
H33A .4199 -.3254 .0170 .211 Uiso calc R 1 . . H
H33B .6245 -.3214 .0021 .211 Uiso calc R 1 . . H
H33C .4844 -.2669 -.0019 .211 Uiso calc R 1 . . H
O1B 1.0702(5) -.96338(11) .20038(7) .1455(13) Uani d . 1 . . O
O2B 1.3473(8) -.9789(2) .17819(14) .217(2) Uani d . 1 . . O
O3B .8790(4) -.63328(9) .08424(4) .0903(6) Uani d . 1 . . O
O4B .5450(3) -.49440(11) .15137(6) .0981(7) Uani d . 1 . . O
O5B .6756(3) -.45695(14) .19632(6) .1219(10) Uani d . 1 . . O
C1B .9359(5) -.83188(12) .14611(7) .0833(9) Uani d . 1 . . C
H1C .8521 -.8300 .1270 .100 Uiso calc . 1 . . H
H1D 1.0617 -.8205 .1387 .100 Uiso calc . 1 . . H
C2B .9410(6) -.89676(15) .15921(8) .1056(12) Uani d . 1 . . C
H2C .8139 -.9096 .1649 .127 Uiso calc . 1 . . H
H2D .9885 -.9235 .1420 .127 Uiso calc . 1 . . H
C3B 1.0661(6) -.90107(15) .18949(9) .1022(12) Uani d . 1 . . C
H3B 1.1947 -.8890 .1832 .123 Uiso calc . 1 . . H
C4B 1.0022(5) -.86193(14) .21843(7) .0832(8) Uani d . 1 . . C
C5B .9868(4) -.79626(12) .20480(6) .0688(7) Uani d . 1 . . C
H5B 1.1162 -.7863 .1980 .083 Uiso calc . 1 . . H
C6B .9407(4) -.74945(14) .23099(6) .0761(8) Uani d . 1 . . C
H6C 1.0131 -.7579 .2510 .091 Uiso calc . 1 . . H
H6D .8074 -.7519 .2366 .091 Uiso calc . 1 . . H
C7B .9860(4) -.68606(13) .21889(6) .0702(7) Uani d . 1 . . C
H7C 1.1222 -.6823 .2166 .084 Uiso calc . 1 . . H
H7D .9458 -.6573 .2357 .084 Uiso calc . 1 . . H
C8B .8935(3) -.66890(11) .18572(5) .0557(6) Uani d . 1 . . C
C9B .9194(3) -.72118(11) .16055(6) .0585(6) Uani d . 1 . . C
H9B 1.0563 -.7229 .1568 .070 Uiso calc . 1 . . H
C10B .8674(4) -.78592(12) .17275(6) .0659(6) Uani d . 1 . . C
C11B .8373(5) -.70527(12) .12670(6) .0743(8) Uani d . 1 . . C
H11C .8891 -.7334 .1105 .089 Uiso calc . 1 . . H
H11D .7018 -.7122 .1276 .089 Uiso calc . 1 . . H
C12B .8692(4) -.64224(12) .11391(6) .0637(6) Uani d . 1 . . C
C13B .8714(3) -.59156(11) .13928(5) .0562(6) Uani d . 1 . . C
H13B .7407 -.5902 .1474 .067 Uiso calc . 1 . . H
C14B .9870(3) -.61032(11) .17036(5) .0543(6) Uani d . 1 . . C
C15B .9898(3) -.55760(12) .19551(6) .0647(6) Uani d . 1 . . C
H15C .8690 -.5565 .2070 .078 Uiso calc . 1 . . H
H15D 1.0867 -.5656 .2120 .078 Uiso calc . 1 . . H
C16B 1.0263(3) -.49614(12) .18039(6) .0636(6) Uani d . 1 . . C
H16C 1.1538 -.4952 .1714 .076 Uiso calc . 1 . . H
H16D 1.0183 -.4656 .1977 .076 Uiso calc . 1 . . H
C17B .8864(4) -.48045(11) .15269(7) .0643(6) Uani d . 1 . . C
C18B .9039(4) -.52792(11) .12487(6) .0630(6) Uani d . 1 . . C
H18B .7985 -.5204 .1096 .076 Uiso calc . 1 . . H
C19B 1.0857(4) -.51840(12) .10450(6) .0738(7) Uani d . 1 . . C
H19C 1.1939 -.5266 .1187 .089 Uiso calc . 1 . . H
H19D 1.0879 -.5474 .0864 .089 Uiso calc . 1 . . H
C20B 1.1057(6) -.45480(14) .09005(8) .0910(9) Uani d . 1 . . C
C21B 1.0982(5) -.40955(13) .11831(8) .0905(9) Uani d . 1 . . C
H21C 1.1032 -.3689 .1092 .109 Uiso calc . 1 . . H
H21D 1.2084 -.4150 .1324 .109 Uiso calc . 1 . . H
C22B .9190(5) -.41604(13) .13955(8) .0849(8) Uani d . 1 . . C
H22C .8105 -.4040 .1263 .102 Uiso calc . 1 . . H
H22D .9275 -.3885 .1583 .102 Uiso calc . 1 . . H
C23B 1.1585(6) -.86436(18) .24507(10) .1200(13) Uani d . 1 . . C
H23D 1.1865 -.9058 .2503 .144 Uiso calc R 1 . . H
H23E 1.1162 -.8439 .2648 .144 Uiso calc R 1 . . H
H23F 1.2704 -.8449 .2367 .144 Uiso calc R 1 . . H
C24B .8185(6) -.88593(15) .23389(8) .0976(11) Uani d . 1 . . C
H24D .7261 -.8920 .2167 .117 Uiso calc R 1 . . H
H24E .7712 -.8571 .2497 .117 Uiso calc R 1 . . H
H24F .8431 -.9237 .2449 .117 Uiso calc R 1 . . H
C25B .6539(4) -.79569(14) .17764(8) .0847(8) Uani d . 1 . . C
H25D .6264 -.8382 .1770 .102 Uiso calc R 1 . . H
H25E .5858 -.7755 .1602 .102 Uiso calc R 1 . . H
H25F .6162 -.7794 .1988 .102 Uiso calc R 1 . . H
C26B .6806(4) -.65751(13) .19327(7) .0748(7) Uani d . 1 . . C
H26D .6374 -.6862 .2095 .090 Uiso calc R 1 . . H
H26E .6084 -.6621 .1732 .090 Uiso calc R 1 . . H
H26F .6646 -.6172 .2018 .090 Uiso calc R 1 . . H
C27B 1.1964(3) -.62222(12) .16039(6) .0638(6) Uani d . 1 . . C
H27D 1.2632 -.5844 .1592 .077 Uiso calc R 1 . . H
H27E 1.2003 -.6418 .1390 .077 Uiso calc R 1 . . H
H27F 1.2549 -.6478 .1768 .077 Uiso calc R 1 . . H
C28B .6841(4) -.47899(13) .16603(8) .0745(8) Uani d . 1 . . C
C29B 1.2974(7) -.45016(19) .07301(10) .1288(16) Uani d . 1 . . C
H29D 1.3134 -.4101 .0642 .155 Uiso calc R 1 . . H
H29E 1.3041 -.4791 .0552 .155 Uiso calc R 1 . . H
H29F 1.3958 -.4583 .0889 .155 Uiso calc R 1 . . H
C30B .9489(8) -.44198(17) .06432(9) .1265(15) Uani d . 1 . . C
H30D .9646 -.4019 .0555 .152 Uiso calc R 1 . . H
H30E .8274 -.4451 .0749 .152 Uiso calc R 1 . . H
H30F .9570 -.4709 .0465 .152 Uiso calc R 1 . . H
C31B 1.2227(13) -.9967(3) .19477(13) .177(3) Uani d . 1 . . C
C32B 1.2024(15) -1.0577(2) .20881(12) .264(6) Uani d . 1 . . C
H32D 1.1164 -1.0808 .1953 .317 Uiso calc R 1 . . H
H32E 1.1539 -1.0549 .2311 .317 Uiso calc R 1 . . H
H32F 1.3236 -1.0773 .2092 .317 Uiso calc R 1 . . H
C33B .4868(5) -.4520(2) .21064(12) .148(2) Uani d . 1 . . C
H33D .4050 -.4314 .1953 .177 Uiso calc R 1 . . H
H33E .4932 -.4296 .2311 .177 Uiso calc R 1 . . H
H33F .4378 -.4918 .2150 .177 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C31A O1A C3A 117.76(19) yes
C28A O5A C33A 117.0(4) ?
C2A C1A C10A 113.33(19) ?
C3A C2A C1A 109.97(18) ?
O1A C3A C2A 110.10(18) yes
O1A C3A C4A 108.42(17) ?
C2A C3A C4A 113.7(2) ?
C3A C4A C24A 111.58(18) ?
C3A C4A C23A 106.7(2) ?
C24A C4A C23A 107.9(2) ?
C3A C4A C5A 106.57(17) ?
C24A C4A C5A 114.9(2) ?
C23A C4A C5A 108.87(18) ?
C6A C5A C4A 114.99(17) ?
C6A C5A C10A 109.79(18) yes
C4A C5A C10A 117.58(17) ?
C7A C6A C5A 111.53(19) ?
C6A C7A C8A 114.20(18) ?
C26A C8A C7A 107.2(2) ?
C26A C8A C9A 111.9(2) ?
C7A C8A C9A 108.91(18) ?
C26A C8A C14A 111.31(19) ?
C7A C8A C14A 110.31(19) yes
C9A C8A C14A 107.22(18) ?
C11A C9A C8A 110.56(19) ?
C11A C9A C10A 113.42(17) ?
C8A C9A C10A 117.46(18) ?
C25A C10A C1A 107.74(19) ?
C25A C10A C5A 113.65(19) ?
C1A C10A C5A 108.10(19) ?
C25A C10A C9A 113.6(2) ?
C1A C10A C9A 108.48(18) ?
C5A C10A C9A 105.04(16) ?
C12A C11A C9A 116.46(19) yes
O3A C12A C11A 119.6(2) ?
O3A C12A C13A 122.3(2) ?
C11A C12A C13A 117.9(2) ?
C12A C13A C18A 114.5(2) ?
C12A C13A C14A 111.49(19) yes
C18A C13A C14A 117.2(2) ?
C27A C14A C15A 109.1(2) yes
C27A C14A C13A 109.9(2) ?
C15A C14A C13A 108.7(2) ?
C27A C14A C8A 110.89(19) ?
C15A C14A C8A 110.73(19) ?
C13A C14A C8A 107.51(18) ?
C16A C15A C14A 114.3(2) ?
C15A C16A C17A 112.4(2) ?
C28A C17A C16A 112.2(3) yes
C28A C17A C18A 110.4(3) ?
C16A C17A C18A 108.9(2) ?
C28A C17A C22A 105.0(3) ?
C16A C17A C22A 111.2(3) ?
C18A C17A C22A 109.2(2) yes
C19A C18A C13A 116.3(2) ?
C19A C18A C17A 112.3(2) yes
C13A C18A C17A 108.9(2) ?
C18A C19A C20A 114.3(3) ?
C30A C20A C29A 108.1(3) ?
C30A C20A C19A 112.0(3) ?
C29A C20A C19A 109.2(3) ?
C30A C20A C21A 111.4(3) ?
C29A C20A C21A 109.1(3) ?
C19A C20A C21A 107.1(3) yes
C22A C21A C20A 113.6(3) ?
C21A C22A C17A 115.4(3) yes
O4A C28A O5A 121.6(4) ?
O4A C28A C17A 125.6(3) ?
O5A C28A C17A 112.7(4) ?
O2A C31A O1A 123.0(3) ?
O2A C31A C32A 124.3(3) yes
O1A C31A C32A 112.7(2) ?
C31B O1B C3B 119.6(4) yes
C28B O5B C33B 115.8(3) ?
C2B C1B C10B 112.6(2) ?
C3B C2B C1B 110.6(3) ?
O1B C3B C2B 108.4(3) yes
O1B C3B C4B 108.5(2) ?
C2B C3B C4B 114.1(3) ?
C3B C4B C24B 111.4(3) ?
C3B C4B C23B 107.4(3) ?
C24B C4B C23B 108.3(2) ?
C3B C4B C5B 106.4(2) ?
C24B C4B C5B 113.9(3) ?
C23B C4B C5B 109.1(3) ?
C6B C5B C4B 114.1(2) ?
C6B C5B C10B 111.0(2) yes
C4B C5B C10B 117.8(2) ?
C5B C6B C7B 111.3(2) ?
C6B C7B C8B 114.6(2) ?
C7B C8B C9B 109.45(19) ?
C7B C8B C26B 106.5(2) ?
C9B C8B C26B 111.3(2) ?
C7B C8B C14B 111.3(2) yes
C9B C8B C14B 107.89(17) ?
C26B C8B C14B 110.4(2) ?
C11B C9B C8B 111.5(2) ?
C11B C9B C10B 113.8(2) ?
C8B C9B C10B 116.94(19) ?
C25B C10B C1B 107.6(3) ?
C25B C10B C5B 114.0(2) ?
C1B C10B C5B 107.7(2) ?
C25B C10B C9B 113.7(2) ?
C1B C10B C9B 108.1(2) ?
C5B C10B C9B 105.5(2) ?
C12B C11B C9B 117.6(2) yes
O3B C12B C11B 119.8(2) ?
O3B C12B C13B 122.8(2) ?
C11B C12B C13B 117.2(2) ?
C12B C13B C18B 115.12(19) ?
C12B C13B C14B 110.48(19) yes
C18B C13B C14B 118.0(2) ?
C15B C14B C13B 109.42(18) ?
C15B C14B C27B 106.5(2) yes
C13B C14B C27B 109.90(19) ?
C15B C14B C8B 111.62(18) ?
C13B C14B C8B 108.26(19) ?
C27B C14B C8B 111.13(18) ?
C16B C15B C14B 114.72(19) ?
C15B C16B C17B 112.7(2) ?
C28B C17B C16B 110.8(2) yes
C28B C17B C22B 104.0(2) ?
C16B C17B C22B 111.3(2) ?
C28B C17B C18B 110.1(2) ?
C16B C17B C18B 108.81(19) ?
C22B C17B C18B 111.7(2) yes
C17B C18B C13B 109.8(2) ?
C17B C18B C19B 111.1(2) yes
C13B C18B C19B 116.7(2) ?
C20B C19B C18B 113.9(2) ?
C21B C20B C29B 108.9(3) ?
C21B C20B C19B 108.6(2) yes
C29B C20B C19B 108.4(3) ?
C21B C20B C30B 110.9(3) ?
C29B C20B C30B 109.1(3) ?
C19B C20B C30B 110.9(3) ?
C20B C21B C22B 112.6(3) ?
C21B C22B C17B 113.7(2) yes
O4B C28B O5B 121.7(3) ?
O4B C28B C17B 126.3(3) ?
O5B C28B C17B 112.1(2) ?
O2B C31B O1B 121.5(5) ?
O2B C31B C32B 126.8(6) yes
O1B C31B C32B 111.4(7) ?
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 C31A . 1.323(3) ?
O1A C3A . 1.450(3) ?
O2A C31A . 1.200(3) ?
O3A C12A . 1.218(3) ?
O4A C28A . 1.194(5) ?
O5A C28A . 1.320(4) ?
O5A C33A . 1.448(5) ?
C1A C2A . 1.524(4) ?
C1A C10A . 1.535(3) ?
C2A C3A . 1.511(3) ?
C3A C4A . 1.529(3) ?
C4A C24A . 1.529(3) ?
C4A C23A . 1.540(3) ?
C4A C5A . 1.550(3) ?
C5A C6A . 1.519(3) ?
C5A C10A . 1.563(3) ?
C6A C7A . 1.516(3) ?
C7A C8A . 1.544(3) ?
C8A C26A . 1.540(4) ?
C8A C9A . 1.548(3) ?
C8A C14A . 1.596(3) yes
C9A C11A . 1.540(3) yes
C9A C10A . 1.569(3) ?
C10A C25A . 1.534(3) ?
C11A C12A . 1.498(4) ?
C12A C13A . 1.504(3) ?
C13A C18A . 1.542(3) ?
C13A C14A . 1.555(3) ?
C14A C27A . 1.547(3) ?
C14A C15A . 1.547(3) ?
C15A C16A . 1.515(4) ?
C16A C17A . 1.544(5) ?
C17A C28A . 1.515(5) ?
C17A C18A . 1.546(4) ?
C17A C22A . 1.566(4) yes
C18A C19A . 1.518(4) ?
C19A C20A . 1.528(4) ?
C20A C30A . 1.518(6) ?
C20A C29A . 1.520(5) ?
C20A C21A . 1.541(5) yes
C21A C22A . 1.480(6) yes
C31A C32A . 1.479(4) ?
O1B C31B . 1.324(7) ?
O1B C3B . 1.444(4) ?
O2B C31B . 1.171(8) ?
O3B C12B . 1.209(3) ?
O4B C28B . 1.195(3) ?
O5B C28B . 1.311(3) ?
O5B C33B . 1.457(4) ?
C1B C2B . 1.527(4) ?
C1B C10B . 1.552(4) ?
C2B C3B . 1.506(6) ?
C3B C4B . 1.517(4) ?
C4B C24B . 1.533(5) ?
C4B C23B . 1.538(5) ?
C4B C5B . 1.554(4) ?
C5B C6B . 1.510(4) ?
C5B C10B . 1.555(4) ?
C6B C7B . 1.516(4) ?
C7B C8B . 1.531(3) ?
C8B C9B . 1.545(3) ?
C8B C26B . 1.555(3) ?
C8B C14B . 1.578(3) yes
C9B C11B . 1.519(3) yes
C9B C10B . 1.555(4) ?
C10B C25B . 1.536(4) ?
C11B C12B . 1.501(4) ?
C12B C13B . 1.513(3) ?
C13B C18B . 1.537(4) ?
C13B C14B . 1.548(3) ?
C14B C15B . 1.541(3) ?
C14B C27B . 1.555(3) ?
C15B C16B . 1.509(4) ?
C16B C17B . 1.528(4) ?
C17B C28B . 1.527(4) ?
C17B C22B . 1.535(4) yes
C17B C18B . 1.537(3) ?
C18B C19B . 1.537(4) ?
C19B C20B . 1.526(4) ?
C20B C21B . 1.513(4) yes
C20B C29B . 1.521(6) ?
C20B C30B . 1.541(5) ?
C21B C22B . 1.533(5) yes
C31B C32B . 1.468(7) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11B H11D O2A 1_545 .97 2.45 3.336(4) 152 yes
C13A H13A O4A . .98 2.50 3.155(4) 124 yes
C13B H13B O4B . .98 2.53 3.187(3) 124 yes
C19A H19A O3A . .97 2.42 3.051(3) 122 yes
C19B H19D O3B . .97 2.40 3.038(3) 123 yes
C27B H27E O2A 1_645 .96 2.53 3.357(4) 145 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C10A C1A C2A C3A -57.8(3)
C31A O1A C3A C2A 81.8(2)
C31A O1A C3A C4A -153.3(2)
C1A C2A C3A O1A -177.49(19)
C1A C2A C3A C4A 60.7(3)
O1A C3A C4A C24A -52.2(2)
C2A C3A C4A C24A 70.6(3)
O1A C3A C4A C23A 65.4(2)
C2A C3A C4A C23A -171.77(19)
O1A C3A C4A C5A -178.32(17)
C2A C3A C4A C5A -55.5(2)
C3A C4A C5A C6A -176.78(19)
C24A C4A C5A C6A 59.1(2)
C23A C4A C5A C6A -62.0(3)
C3A C4A C5A C10A 51.5(2)
C24A C4A C5A C10A -72.6(2)
C3A C4A C5A C10A 166.3(2)
C4A C5A C6A C7A 161.30(19)
C10A C5A C6A C7A -63.4(2)
C5A C6A C7A C8A 55.9(3)
C6A C7A C8A C26A 75.0(3)
C6A C7A C8A C9A -46.2(3)
C6A C7A C8A C14A -163.6(2)
C26A C8A C9A C11A 62.8(3)
C7A C8A C9A C11A -178.8(2)
C14A C8A C9A C11A -59.5(2)
C26A C8A C9A C10A -69.5(3)
C7A C8A C9A C10A 48.8(3)
C14A C8A C9A C10A 168.17(18)
C2A C1A C10A C25A -72.1(3)
C2A C1A C10A C5A 51.1(3)
C2A C1A C10A C9A 164.47(19)
C6A C5A C10A C25A -64.5(2)
C4A C5A C10A C25A 69.5(3)
C6A C5A C10A C1A 175.99(18)
C4A C5A C10A C1A -50.0(3)
C6A C5A C10A C9A 60.3(2)
C4A C5A C10A C9A -165.69(18)
C11A C9A C10A C25A -62.2(3)
C8A C9A C10A C25A 68.9(2)
C11A C9A C10A C1A 57.6(3)
C8A C9A C10A C1A -171.35(19)
C11A C9A C10A C5A 173.0(2)
C8A C9A C10A C5A -55.9(2)
C8A C9A C11A C12A 44.2(3)
C10A C9A C11A C12A 178.6(2)
C9A C11A C12A O3A 149.4(3)
C9A C11A C12A C13A -35.8(3)
O3A C12A C13A C18A -6.8(4)
C11A C12A C13A C18A 178.6(2)
O3A C12A C13A C14A -142.7(2)
C11A C12A C13A C14A 42.6(3)
C12A C13A C14A C27A 63.2(3)
C18A C13A C14A C27A -71.5(3)
C12A C13A C14A C15A -177.5(2)
C18A C13A C14A C15A 47.8(3)
C12A C13A C14A C8A -57.6(3)
C18A C13A C14A C8A 167.7(2)
C26A C8A C14A C27A -175.7(2)
C7A C8A C14A C27A 65.4(2)
C9A C8A C14A C27A -53.1(2)
C26A C8A C14A C15A 63.0(3)
C7A C8A C14A C15A -55.9(3)
C9A C8A C14A C15A -174.4(2)
C26A C8A C14A C13A -55.6(2)
C7A C8A C14A C13A -174.52(19)
C9A C8A C14A C13A 67.0(2)
C27A C14A C15A C16A 72.8(3)
C13A C14A C15A C16A -47.0(3)
C8A C14A C15A C16A -164.8(2)
C14A C15A C16A C17A 55.9(3)
C15A C16A C17A C28A 62.5(3)
C15A C16A C17A C18A -59.9(3)
C15A C16A C17A C22A 179.8(3)
C12A C13A C18A C19A -59.7(3)
C14A C13A C18A C19A 73.7(3)
C12A C13A C18A C17A 172.2(2)
C14A C13A C18A C17A -54.5(3)
C28A C17A C18A C19A 163.3(2)
C16A C17A C18A C19A -73.2(3)
C22A C17A C18A C19A 48.4(4)
C28A C17A C18A C13A -66.4(3)
C16A C17A C18A C13A 57.1(3)
C22A C17A C18A C13A 178.7(3)
C13A C18A C19A C20A 176.6(2)
C17A C18A C19A C20A -56.9(3)
C18A C19A C20A C30A -65.2(4)
C18A C19A C20A C29A 175.1(3)
C18A C19A C20A C21A 57.1(4)
C30A C20A C21A C22A 68.0(4)
C29A C20A C21A C22A -172.8(4)
C19A C20A C21A C22A -54.7(5)
C20A C21A C22A C17A 53.3(5)
C28A C17A C22A C21A -166.5(4)
C16A C17A C22A C21A 72.0(4)
C18A C17A C22A C21A -48.1(4)
C33A O5A C28A O4A -.8(6)
C33A O5A C28A C17A 176.3(3)
C16A C17A C28A O4A -142.7(4)
C18A C17A C28A O4A -21.1(5)
C22A C17A C28A O4A 96.4(4)
C16A C17A C28A O5A 40.4(3)
C18A C17A C28A O5A 161.9(3)
C22A C17A C28A O5A -80.5(3)
C3A O1A C31A O2A -2.1(3)
C3A O1A C31A C32A 176.4(2)
C10B C1B C2B C3B -57.3(4)
C31B O1B C3B C2B 105.4(5)
C31B O1B C3B C4B -130.2(5)
C1B C2B C3B O1B -178.5(3)
C1B C2B C3B C4B 60.5(4)
O1B C3B C4B C24B -51.4(4)
C2B C3B C4B C24B 69.5(3)
O1B C3B C4B C23B 67.1(4)
C2B C3B C4B C23B -172.0(3)
O1B C3B C4B C5B -176.2(3)
C2B C3B C4B C5B -55.2(4)
C3B C4B C5B C6B -175.0(3)
C24B C4B C5B C6B 61.9(4)
C23B C4B C5B C6B -59.3(3)
C3B C4B C5B C10B 52.2(3)
C24B C4B C5B C10B -71.0(3)
C23B C4B C5B C10B 167.8(2)
C4B C5B C6B C7B 162.6(2)
C10B C5B C6B C7B -61.4(3)
C5B C6B C7B C8B 54.2(3)
C6B C7B C8B C9B -46.1(3)
C6B C7B C8B C26B 74.3(3)
C6B C7B C8B C14B -165.3(2)
C7B C8B C9B C11B -177.5(2)
C26B C8B C9B C11B 65.0(3)
C14B C8B C9B C11B -56.2(3)
C7B C8B C9B C10B 49.0(3)
C26B C8B C9B C10B -68.4(3)
C14B C8B C9B C10B 170.34(19)
C2B C1B C10B C25B -72.2(4)
C2B C1B C10B C5B 51.1(4)
C2B C1B C10B C9B 164.6(3)
C6B C5B C10B C25B -65.8(3)
C4B C5B C10B C25B 68.5(3)
C6B C5B C10B C1B 174.9(2)
C4B C5B C10B C1B -50.9(3)
C6B C5B C10B C9B 59.6(3)
C4B C5B C10B C9B -166.1(2)
C11B C9B C10B C25B -62.2(3)
C8B C9B C10B C25B 70.2(3)
C11B C9B C10B C1B 57.2(3)
C8B C9B C10B C1B -170.4(2)
C11B C9B C10B C5B 172.2(2)
C8B C9B C10B C5B -55.4(3)
C8B C9B C11B C12B 41.1(3)
C10B C9B C11B C12B 176.0(2)
C9B C11B C12B O3B 150.1(3)
C9B C11B C12B C13B -34.8(4)
O3B C12B C13B C18B -4.9(4)
C11B C12B C13B C18B -179.8(2)
O3B C12B C13B C14B -141.6(3)
C11B C12B C13B C14B 43.5(3)
C12B C13B C14B C15B 179.1(2)
C18B C13B C14B C15B 43.7(3)
C12B C13B C14B C27B 62.5(3)
C18B C13B C14B C27B -72.9(3)
C12B C13B C14B C8B -59.1(2)
C18B C13B C14B C8B 165.55(19)
C7B C8B C14B C15B -52.9(2)
C9B C8B C14B C15B -173.03(18)
C26B C8B C14B C15B 65.2(2)
C7B C8B C14B C13B -173.40(18)
C9B C8B C14B C13B 66.5(2)
C26B C8B C14B C13B -55.3(2)
C7B C8B C14B C27B 65.8(2)
C9B C8B C14B C27B -54.3(2)
C26B C8B C14B C27B -176.1(2)
C13B C14B C15B C16B -44.3(3)
C27B C14B C15B C16B 74.5(2)
C8B C14B C15B C16B -164.07(19)
C14B C15B C16B C17B 55.5(3)
C15B C16B C17B C28B 60.9(3)
C15B C16B C17B C22B 176.1(2)
C15B C16B C17B C18B -60.4(3)
C28B C17B C18B C13B -65.3(3)
C16B C17B C18B C13B 56.3(3)
C22B C17B C18B C13B 179.6(2)
C28B C17B C18B C19B 164.0(2)
C16B C17B C18B C19B -74.3(3)
C22B C17B C18B C19B 49.0(3)
C12B C13B C18B C17B 175.3(2)
C14B C13B C18B C17B -51.3(3)
C12B C13B C18B C19B -57.1(3)
C14B C13B C18B C19B 76.3(3)
C17B C18B C19B C20B -54.9(3)
C13B C18B C19B C20B 178.2(2)
C18B C19B C20B C21B 57.4(4)
C18B C19B C20B C29B 175.5(3)
C18B C19B C20B C30B -64.7(3)
C29B C20B C21B C22B -173.3(3)
C19B C20B C21B C22B -55.4(4)
C30B C20B C21B C22B 66.7(3)
C20B C21B C22B C17B 53.4(3)
C28B C17B C22B C21B -168.0(2)
C16B C17B C22B C21B 72.7(3)
C18B C17B C22B C21B -49.2(3)
C33B O5B C28B O4B -.6(5)
C33B O5B C28B C17B 178.1(4)
C16B C17B C28B O4B -144.8(3)
C22B C17B C28B O4B 95.5(4)
C18B C17B C28B O4B -24.3(4)
C16B C17B C28B O5B 36.7(3)
C22B C17B C28B O5B -83.0(3)
C18B C17B C28B O5B 157.1(3)
C3B O1B C31B O2B -7.9(11)
C3B O1B C31B C32B 177.7(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9310313
