#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/11/2011196.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_2011196
loop_
_publ_author_name
'Bhattacharyya, Kinkini'
'Kar, Tanusree'
'Palmer, Rex A.'
'Potter, Brian S.'
'Inada, Akira'
_publ_section_title
;
 (24R)-24,25-Dihydroxycycloartan-3-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              979
_journal_page_last               980
_journal_paper_doi               10.1107/S0108270100004820
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C30 H50 O3'
_chemical_formula_sum            'C30 H50 O3'
_chemical_formula_weight         458.70
_chemical_melting_point          423
_chemical_name_systematic
;
 (24R)-cycloartane-24,25-diol-3-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 110.942(10)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9534(10)
_cell_length_b                   10.530(3)
_cell_length_c                   13.837(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      38
_cell_volume                     1354.4(5)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'CADRAL (Daresbury Laboratory, 19XX)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and  PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .968
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .538
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .92
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .37
_refine_diff_density_min         -.18
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .1(3)
_refine_ls_extinction_coef       .0102(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          .0409
_refine_ls_R_factor_gt           .0399
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0796P)²+0.0939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1136
_reflns_number_gt                2722
_reflns_number_total             2825
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm1401.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O1 .32980(10) -.02918(12) .96230(7) .0769(3) Uani d . 1 . . O
O2 1.27381(10) .13557(14) .32933(7) .0798(3) Uani d . 1 . . O
H2 1.3506 .1247 .3211 .120 Uiso calc R 1 . . H
O3 1.31939(9) .02963(13) .16653(7) .0773(3) Uani d . 1 . . O
H3 1.3310 .0247 .1109 .116 Uiso calc R 1 . . H
C1 .43037(11) -.07362(13) .74210(8) .0532(3) Uani d . 1 . . C
H1A .4902 -.1445 .7773 .064 Uiso calc R 1 . . H
H1B .3839 -.0962 .6698 .064 Uiso calc R 1 . . H
C2 .31600(11) -.04850(15) .78984(9) .0565(3) Uani d . 1 . . C
H2A .2439 .0081 .7447 .068 Uiso calc R 1 . . H
H2B .2688 -.1280 .7934 .068 Uiso calc R 1 . . H
C3 .37397(12) .00871(14) .89585(8) .0548(3) Uani d . 1 . . C
C4 .48229(12) .11676(13) .91534(8) .0532(3) Uani d . 1 . . C
C5 .59382(11) .08117(12) .86412(8) .0468(3) Uani d . 1 . . C
H5 .6410 .0040 .8999 .056 Uiso calc R 1 . . H
C6 .71431(12) .17699(14) .88270(9) .0571(3) Uani d . 1 . . C
H6A .7640 .1891 .9564 .068 Uiso calc R 1 . . H
H6B .6751 .2581 .8524 .068 Uiso calc R 1 . . H
C7 .81889(11) .12751(15) .83353(8) .0558(3) Uani d . 1 . . C
H7A .8468 .0413 .8566 .067 Uiso calc R 1 . . H
H7B .9049 .1797 .8554 .067 Uiso calc R 1 . . H
C8 .74968(10) .12995(11) .71561(7) .0441(2) Uani d . 1 . . C
H8 .7283 .2193 .6965 .053 Uiso calc R 1 . . H
C9 .60374(10) .05994(11) .67568(7) .0426(2) Uani d . 1 . . C
C10 .52322(10) .04252(11) .75091(8) .0446(2) Uani d . 1 . . C
C11 .58486(11) -.04507(13) .59498(8) .0511(3) Uani d . 1 . . C
H11A .4829 -.0529 .5552 .061 Uiso calc R 1 . . H
H11B .6156 -.1245 .6318 .061 Uiso calc R 1 . . H
C12 .66436(11) -.03039(13) .51772(8) .0514(3) Uani d . 1 . . C
H12A .7160 -.1084 .5174 .062 Uiso calc R 1 . . H
H12B .5935 -.0188 .4488 .062 Uiso calc R 1 . . H
C13 .77074(10) .08042(11) .54170(7) .0431(2) Uani d . 1 . . C
C14 .85180(10) .08574(10) .66142(7) .0412(2) Uani d . 1 . . C
C15 .97414(11) .17975(12) .67227(8) .0503(3) Uani d . 1 . . C
H15A 1.0564 .1624 .7345 .060 Uiso calc R 1 . . H
H15B .9427 .2664 .6752 .060 Uiso calc R 1 . . H
C16 1.01281(12) .15935(14) .57536(9) .0541(3) Uani d . 1 . . C
H16A 1.1077 .1218 .5943 .065 Uiso calc R 1 . . H
H16B 1.0129 .2399 .5413 .065 Uiso calc R 1 . . H
C17 .89870(10) .06969(12) .50250(7) .0455(2) Uani d . 1 . . C
H17 .9367 -.0167 .5186 .055 Uiso calc R 1 . . H
C18 .68710(13) .20298(14) .50082(9) .0578(3) Uani d . 1 . . C
H18A .7509 .2744 .5225 .087 Uiso calc R 1 . . H
H18B .6110 .2112 .5277 .087 Uiso calc R 1 . . H
H18C .6470 .2002 .4266 .087 Uiso calc R 1 . . H
C19 .47400(11) .14080(14) .66592(8) .0529(3) Uani d . 1 . . C
H19A .4904 .2294 .6857 .063 Uiso calc R 1 . . H
H19B .3857 .1241 .6081 .063 Uiso calc R 1 . . H
C20 .87606(11) .09302(13) .38787(8) .0525(3) Uani d . 1 . . C
H20 .8471 .1816 .3709 .063 Uiso calc R 1 . . H
C21 .76014(15) .0069(2) .31583(10) .0790(5) Uani d . 1 . . C
H21A .6685 .0290 .3194 .118 Uiso calc R 1 . . H
H21B .7820 -.0799 .3366 .118 Uiso calc R 1 . . H
H21C .7569 .0175 .2461 .118 Uiso calc R 1 . . H
C22 1.01995(12) .07117(15) .37323(8) .0559(3) Uani d . 1 . . C
H22A 1.0914 .1256 .4214 .067 Uiso calc R 1 . . H
H22B 1.0492 -.0160 .3922 .067 Uiso calc R 1 . . H
C23 1.02284(12) .09485(14) .26523(8) .0546(3) Uani d . 1 . . C
H23A .9479 .0449 .2154 .066 Uiso calc R 1 . . H
H23B 1.0026 .1837 .2477 .066 Uiso calc R 1 . . H
C24 1.16657(12) .06076(14) .25764(9) .0553(3) Uani d . 1 . . C
H24 1.1865 -.0278 .2798 .066 Uiso calc R 1 . . H
C25 1.17439(12) .07041(15) .14944(9) .0587(3) Uani d . 1 . . C
C26 1.06977(16) -.02014(17) .07500(10) .0723(4) Uani d . 1 . . C
H26A .9733 .0095 .0602 .108 Uiso calc R 1 . . H
H26B 1.0803 -.1031 .1056 .108 Uiso calc R 1 . . H
H26C 1.0893 -.0243 .0120 .108 Uiso calc R 1 . . H
C27 1.15302(19) .20501(19) .10782(12) .0831(4) Uani d . 1 . . C
H27A 1.1723 .2083 .0447 .125 Uiso calc R 1 . . H
H27B 1.2176 .2610 .1578 .125 Uiso calc R 1 . . H
H27C 1.0556 .2309 .0946 .125 Uiso calc R 1 . . H
C28 .91880(12) -.04354(13) .70453(9) .0514(3) Uani d . 1 . . C
H28A .9742 -.0741 .6650 .077 Uiso calc R 1 . . H
H28B .8438 -.1032 .6998 .077 Uiso calc R 1 . . H
H28C .9803 -.0340 .7756 .077 Uiso calc R 1 . . H
C29 .55935(15) .13526(19) 1.03193(9) .0733(4) Uani d . 1 . . C
H29A .6215 .2079 1.0440 .110 Uiso calc R 1 . . H
H29B .6154 .0611 1.0608 .110 Uiso calc R 1 . . H
H29C .4895 .1483 1.0641 .110 Uiso calc R 1 . . H
C30 .39618(15) .23698(15) .86843(12) .0698(4) Uani d . 1 . . C
H30A .3473 .2251 .7954 .105 Uiso calc R 1 . . H
H30B .4605 .3080 .8799 .105 Uiso calc R 1 . . H
H30C .3269 .2530 .9006 .105 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
C24 O2 H2 109.5 ?
C25 O3 H3 109.5 ?
C10 C1 C2 110.69(11) ?
C10 C1 H1A 109.5 ?
C2 C1 H1A 109.5 ?
C10 C1 H1B 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 108.1 ?
C3 C2 C1 114.01(9) ?
C3 C2 H2A 108.8 ?
C1 C2 H2A 108.8 ?
C3 C2 H2B 108.8 ?
C1 C2 H2B 108.8 ?
H2A C2 H2B 107.6 ?
O1 C3 C2 119.37(12) yes
O1 C3 C4 122.27(11) yes
C2 C3 C4 118.31(11) ?
C3 C4 C29 109.74(11) ?
C3 C4 C30 106.73(10) ?
C29 C4 C30 109.51(12) ?
C3 C4 C5 108.26(10) ?
C29 C4 C5 109.82(9) ?
C30 C4 C5 112.69(11) ?
C6 C5 C10 113.43(10) ?
C6 C5 C4 114.25(10) ?
C10 C5 C4 112.88(8) ?
C6 C5 H5 105.0 ?
C10 C5 H5 105.0 ?
C4 C5 H5 105.0 ?
C5 C6 C7 108.75(11) ?
C5 C6 H6A 109.9 ?
C7 C6 H6A 109.9 ?
C5 C6 H6B 109.9 ?
C7 C6 H6B 109.9 ?
H6A C6 H6B 108.3 ?
C6 C7 C8 110.59(9) ?
C6 C7 H7A 109.5 ?
C8 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
C8 C7 H7B 109.5 ?
H7A C7 H7B 108.1 ?
C7 C8 C14 113.08(8) ?
C7 C8 C9 112.42(9) ?
C14 C8 C9 112.51(9) ?
C7 C8 H8 106.0 ?
C14 C8 H8 106.0 ?
C9 C8 H8 106.0 ?
C19 C9 C11 117.53(8) ?
C19 C9 C10 59.44(7) yes
C11 C9 C10 116.71(9) ?
C19 C9 C8 115.30(10) ?
C11 C9 C8 117.33(9) ?
C10 C9 C8 117.83(8) ?
C19 C10 C1 118.21(8) ?
C19 C10 C5 121.26(10) ?
C1 C10 C5 110.05(9) ?
C19 C10 C9 59.53(7) yes
C1 C10 C9 119.64(10) ?
C5 C10 C9 120.26(8) ?
C9 C11 C12 118.07(10) ?
C9 C11 H11A 107.8 ?
C12 C11 H11A 107.8 ?
C9 C11 H11B 107.8 ?
C12 C11 H11B 107.8 ?
H11A C11 H11B 107.1 ?
C13 C12 C11 114.28(10) ?
C13 C12 H12A 108.7 ?
C11 C12 H12A 108.7 ?
C13 C12 H12B 108.7 ?
C11 C12 H12B 108.7 ?
H12A C12 H12B 107.6 ?
C12 C13 C18 108.67(9) ?
C12 C13 C17 117.26(10) ?
C18 C13 C17 109.70(10) ?
C12 C13 C14 108.19(9) ?
C18 C13 C14 111.60(9) ?
C17 C13 C14 101.26(7) ?
C15 C14 C8 113.42(9) ?
C15 C14 C28 108.29(8) ?
C8 C14 C28 110.46(9) ?
C15 C14 C13 102.58(8) ?
C8 C14 C13 110.33(7) ?
C28 C14 C13 111.53(9) ?
C14 C15 C16 105.19(9) ?
C14 C15 H15A 110.7 ?
C16 C15 H15A 110.7 ?
C14 C15 H15B 110.7 ?
C16 C15 H15B 110.7 ?
H15A C15 H15B 108.8 ?
C15 C16 C17 107.48(10) ?
C15 C16 H16A 110.2 ?
C17 C16 H16A 110.2 ?
C15 C16 H16B 110.2 ?
C17 C16 H16B 110.2 ?
H16A C16 H16B 108.5 ?
C20 C17 C16 112.22(10) yes
C20 C17 C13 120.70(8) yes
C16 C17 C13 103.35(9) ?
C20 C17 H17 106.6 ?
C16 C17 H17 106.6 ?
C13 C17 H17 106.6 ?
C13 C18 H18A 109.5 ?
C13 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C13 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C10 C19 C9 61.03(8) yes
C10 C19 H19A 117.7 ?
C9 C19 H19A 117.7 ?
C10 C19 H19B 117.7 ?
C9 C19 H19B 117.7 ?
H19A C19 H19B 114.8 ?
C21 C20 C22 110.40(11) ?
C21 C20 C17 112.12(11) ?
C22 C20 C17 108.20(8) ?
C21 C20 H20 108.7 ?
C22 C20 H20 108.7 ?
C17 C20 H20 108.7 ?
C20 C21 H21A 109.5 ?
C20 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C20 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C23 C22 C20 116.77(9) ?
C23 C22 H22A 108.1 ?
C20 C22 H22A 108.1 ?
C23 C22 H22B 108.1 ?
C20 C22 H22B 108.1 ?
H22A C22 H22B 107.3 ?
C24 C23 C22 112.22(9) ?
C24 C23 H23A 109.2 ?
C22 C23 H23A 109.2 ?
C24 C23 H23B 109.2 ?
C22 C23 H23B 109.2 ?
H23A C23 H23B 107.9 ?
O2 C24 C23 108.37(11) yes
O2 C24 C25 111.15(11) yes
C23 C24 C25 115.58(9) ?
O2 C24 H24 107.1 ?
C23 C24 H24 107.1 ?
C25 C24 H24 107.1 ?
O3 C25 C26 109.21(12) yes
O3 C25 C27 109.70(13) yes
C26 C25 C27 111.20(11) ?
O3 C25 C24 102.58(9) ?
C26 C25 C24 111.16(12) ?
C27 C25 C24 112.61(12) ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C25 C27 H27A 109.5 ?
C25 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C25 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C14 C28 H28A 109.5 ?
C14 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C14 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C4 C29 H29A 109.5 ?
C4 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C4 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C4 C30 H30A 109.5 ?
C4 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C4 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
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
O1 C3 . 1.2192(17) yes
O2 C24 . 1.4096(16) yes
O2 H2 . .8200 ?
O3 C25 . 1.4420(16) yes
O3 H3 . .8200 ?
C1 C10 . 1.5113(17) ?
C1 C2 . 1.5296(17) ?
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 C3 . 1.4975(17) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C4 . 1.5237(19) ?
C4 C29 . 1.5310(16) ?
C4 C30 . 1.537(2) ?
C4 C5 . 1.5614(17) ?
C5 C6 . 1.5172(18) ?
C5 C10 . 1.5252(14) ?
C5 H5 . .9800 ?
C6 C7 . 1.5245(18) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 C8 . 1.5278(14) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 C14 . 1.5352(15) ?
C8 C9 . 1.5444(14) ?
C8 H8 . .9800 ?
C9 C19 . 1.5120(16) yes
C9 C11 . 1.5346(16) ?
C9 C10 . 1.5349(15) ?
C10 C19 . 1.5107(17) yes
C11 C12 . 1.5484(17) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.5303(17) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C18 . 1.5304(17) ?
C13 C17 . 1.5566(15) ?
C13 C14 . 1.5629(13) ?
C14 C15 . 1.5345(16) ?
C14 C28 . 1.5393(17) ?
C15 C16 . 1.5366(17) ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 C17 . 1.5424(16) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 C20 . 1.5399(15) yes
C17 H17 . .9800 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9700 ?
C19 H19B . .9700 ?
C20 C21 . 1.525(2) yes
C20 C22 . 1.5338(17) yes
C20 H20 . .9800 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 C23 . 1.5253(17) ?
C22 H22A . .9700 ?
C22 H22B . .9700 ?
C23 C24 . 1.5146(17) ?
C23 H23A . .9700 ?
C23 H23B . .9700 ?
C24 C25 . 1.5301(17) yes
C24 H24 . .9800 ?
C25 C26 . 1.513(2) ?
C25 C27 . 1.516(2) ?
C26 H26A . .9600 ?
C26 H26B . .9600 ?
C26 H26C . .9600 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?
C28 H28A . .9600 ?
C28 H28B . .9600 ?
C28 H28C . .9600 ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
C30 H30A . .9600 ?
C30 H30B . .9600 ?
C30 H30C . .9600 ?
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
O2 H2 O3 . .82 2.28 2.693(2) 112 yes
O3 H3 O1 1_654 .82 2.13 2.930(2) 166 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
_geom_torsion_publ_flag
C10 C1 C2 C3 -49.17(15) ?
C1 C2 C3 O1 -138.27(13) yes
C1 C2 C3 C4 44.24(17) ?
O1 C3 C4 C29 18.82(18) ?
C2 C3 C4 C29 -163.77(12) ?
O1 C3 C4 C30 -99.77(14) ?
C2 C3 C4 C30 77.65(14) ?
O1 C3 C4 C5 138.67(12) yes
C2 C3 C4 C5 -43.91(14) ?
C3 C4 C5 C6 -176.55(9) ?
C29 C4 C5 C6 -56.74(15) ?
C30 C4 C5 C6 65.64(12) ?
C3 C4 C5 C10 51.88(13) ?
C29 C4 C5 C10 171.69(12) ?
C30 C4 C5 C10 -65.93(13) ?
C10 C5 C6 C7 -51.58(13) ?
C4 C5 C6 C7 177.11(9) ?
C5 C6 C7 C8 69.51(14) ?
C6 C7 C8 C14 177.87(11) ?
C6 C7 C8 C9 -53.37(15) ?
C7 C8 C9 C19 89.08(12) yes
C14 C8 C9 C19 -141.86(9) ?
C7 C8 C9 C11 -125.86(11) ?
C14 C8 C9 C11 3.20(13) ?
C7 C8 C9 C10 21.81(14) ?
C14 C8 C9 C10 150.87(9) ?
C2 C1 C10 C19 -87.67(12) ?
C2 C1 C10 C5 57.67(11) ?
C2 C1 C10 C9 -156.75(9) ?
C6 C5 C10 C19 -49.13(14) yes
C4 C5 C10 C19 82.84(13) ?
C6 C5 C10 C1 166.76(10) ?
C4 C5 C10 C1 -61.27(13) ?
C6 C5 C10 C9 21.44(15) ?
C4 C5 C10 C9 153.41(10) ?
C11 C9 C10 C19 -107.68(10) ?
C8 C9 C10 C19 104.44(11) ?
C19 C9 C10 C1 107.23(10) ?
C11 C9 C10 C1 -.45(13) ?
C8 C9 C10 C1 -148.32(10) ?
C19 C9 C10 C5 -110.71(12) ?
C11 C9 C10 C5 141.60(10) ?
C8 C9 C10 C5 -6.27(15) ?
C19 C9 C11 C12 112.19(11) ?
C10 C9 C11 C12 179.88(9) ?
C8 C9 C11 C12 -32.08(13) ?
C9 C11 C12 C13 8.26(13) ?
C11 C12 C13 C18 -80.88(11) ?
C11 C12 C13 C17 154.07(9) ?
C11 C12 C13 C14 40.45(12) ?
C7 C8 C14 C15 -70.01(12) ?
C9 C8 C14 C15 161.28(8) ?
C7 C8 C14 C28 51.77(12) ?
C9 C8 C14 C28 -76.94(10) ?
C7 C8 C14 C13 175.56(10) ?
C9 C8 C14 C13 46.84(12) ?
C12 C13 C14 C15 168.48(9) ?
C18 C13 C14 C15 -72.02(11) ?
C17 C13 C14 C15 44.63(11) ?
C12 C13 C14 C8 -70.39(11) ?
C18 C13 C14 C8 49.11(12) ?
C17 C13 C14 C8 165.76(9) ?
C12 C13 C14 C28 52.77(11) ?
C18 C13 C14 C28 172.28(9) ?
C17 C13 C14 C28 -71.08(11) ?
C8 C14 C15 C16 -151.81(9) ?
C28 C14 C15 C16 85.21(10) ?
C13 C14 C15 C16 -32.82(11) ?
C14 C15 C16 C17 8.38(12) ?
C15 C16 C17 C20 151.07(10) yes
C15 C16 C17 C13 19.49(12) ?
C12 C13 C17 C20 77.09(14) ?
C18 C13 C17 C20 -47.45(14) ?
C14 C13 C17 C20 -165.48(11) yes
C12 C13 C17 C16 -156.55(9) ?
C18 C13 C17 C16 78.91(10) ?
C14 C13 C17 C16 -39.12(11) ?
C1 C10 C19 C9 -109.60(11) ?
C5 C10 C19 C9 109.08(11) yes
C11 C9 C19 C10 106.31(11) ?
C8 C9 C19 C10 -108.70(10) ?
C16 C17 C20 C21 -178.35(12) ?
C13 C17 C20 C21 -56.17(16) ?
C16 C17 C20 C22 59.67(14) ?
C13 C17 C20 C22 -178.15(11) ?
C21 C20 C22 C23 59.45(17) ?
C17 C20 C22 C23 -177.52(11) ?
C20 C22 C23 C24 -175.61(12) ?
C22 C23 C24 O2 -59.76(15) ?
C22 C23 C24 C25 174.75(12) ?
O2 C24 C25 O3 57.48(15) ?
C23 C24 C25 O3 -178.47(12) ?
O2 C24 C25 C26 174.09(12) ?
C23 C24 C25 C26 -61.86(17) ?
O2 C24 C25 C27 -60.36(15) ?
C23 C24 C25 C27 63.69(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21182434
