#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/04/2200433.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_2200433
loop_
_publ_author_name
'Pan, Yuan-Jiang'
'Zhou, Hui'
'Shi, Hao'
'Lv, Shu-Ming'
'Jin, Zhi-Min'
_publ_section_title
;(2α,3α,5α,20S,22S)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o849
_journal_page_last               o851
_journal_paper_doi               10.1107/S1600536801013162
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C27 H44 O8, H2 O'
_chemical_formula_moiety         'C27 H44 O8, H2 O'
_chemical_formula_sum            'C27 H46 O9'
_chemical_formula_weight         514.64
_chemical_melting_point          504
_chemical_name_systematic
;
(2α,3α,5α,20S,22S)-2,3,5,14,20,20,24-Heptahydroxycholest-7-en-6-one
monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1530(10)
_cell_length_b                   10.290(2)
_cell_length_c                   37.220(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.00
_cell_measurement_theta_min      2.90
_cell_volume                     2739.6(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP in SHELXTL/PC (Siemens, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0192
_diffrn_reflns_av_sigmaI/netI    .1066
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3426
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        3.50
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .24
_refine_diff_density_max         .168
_refine_diff_density_min         -.165
_refine_ls_extinction_coef       .0046(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      .801
_refine_ls_R_factor_all          .0993
_refine_ls_R_factor_gt           .0407
_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)+(0.0182P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0643
_reflns_number_gt                1635
_reflns_number_total             3185
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf6101.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200433
_cod_database_fobs_code          2200433
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
O1 .6536(3) .4277(3) .28174(7) .0753(11) Uani d . 1 . . O
H1 .7521 .4176 .2708 .090 Uiso calc R 1 . . H
O2 .2587(3) .4215(3) .30614(7) .0538(8) Uani d . 1 . . O
H2O .3367 .4646 .3170 .065 Uiso calc R 1 . . H
O3 .0187(3) .4542(3) .25196(7) .0493(7) Uani d . 1 . . O
H3O .0725 .4735 .2707 .059 Uiso calc R 1 . . H
O4 -.1803(3) .2792(3) .21821(7) .0849(12) Uani d . 1 . . O
O5 .4460(3) .0530(2) .16004(5) .0335(6) Uani d . 1 . . O
H5 .3921 .0182 .1769 .040 Uiso calc R 1 . . H
O6 .4750(3) .16987(19) .02590(6) .0350(6) Uani d . 1 . . O
H6 .3810 .1274 .0213 .042 Uiso calc R 1 . . H
O7 .7219(3) -.0198(2) .00104(5) .0378(6) Uani d . 1 . . O
H7 .6427 -.0120 -.0147 .045 Uiso calc R 1 . . H
O8 .9100(3) -.4731(2) .04515(7) .0466(7) Uani d . 1 . . O
H8 .8106 -.4998 .0370 .056 Uiso calc R 1 . . H
O9 .0976(4) .0705(3) -.00769(8) .0531(8) Uani d D 1 . . O
C1 .4275(5) .4755(3) .23506(9) .0459(11) Uani d . 1 . . C
H1A .5297 .5095 .2207 .055 Uiso calc R 1 . . H
H1B .3741 .5472 .2485 .055 Uiso calc R 1 . . H
C2 .5032(4) .3757(4) .26104(10) .0460(11) Uani d . 1 . . C
H2 .5522 .3028 .2469 .055 Uiso calc R 1 . . H
C3 .3513(5) .3238(4) .28517(9) .0439(11) Uani d . 1 . . C
H3 .4037 .2576 .3012 .053 Uiso calc R 1 . . H
C4 .2036(4) .2619(3) .26101(8) .0378(10) Uani d . 1 . . C
H4A .2589 .1887 .2485 .045 Uiso calc R 1 . . H
H4B .1027 .2290 .2759 .045 Uiso calc R 1 . . H
C5 .1233(4) .3563(3) .23346(9) .0351(9) Uani d . 1 . . C
C6 -.0156(5) .2832(4) .21013(10) .0456(11) Uani d . 1 . . C
C7 .0562(5) .2092(4) .17967(8) .0361(10) Uani d . 1 . . C
H7A -.0222 .1504 .1681 .043 Uiso calc R 1 . . H
C8 .2313(4) .2235(3) .16795(8) .0260(8) Uani d . 1 . . C
C9 .3682(4) .3156(3) .18465(8) .0296(9) Uani d . 1 . . C
H9 .4483 .2623 .2001 .036 Uiso calc R 1 . . H
C10 .2772(5) .4188(3) .20982(9) .0356(9) Uani d . 1 . . C
C11 .5003(5) .3781(3) .15648(9) .0469(11) Uani d . 1 . . C
H11A .4318 .4440 .1433 .056 Uiso calc R 1 . . H
H11B .6024 .4209 .1689 .056 Uiso calc R 1 . . H
C12 .5814(4) .2796(3) .12976(8) .0354(9) Uani d . 1 . . C
H12A .6555 .3251 .1119 .042 Uiso calc R 1 . . H
H12B .6631 .2199 .1424 .042 Uiso calc R 1 . . H
C13 .4273(4) .2027(3) .11091(8) .0262(8) Uani d . 1 . . C
C14 .3146(4) .1319(3) .14012(8) .0235(8) Uani d . 1 . . C
C15 .1874(4) .0414(3) .11942(8) .0367(9) Uani d . 1 . . C
H15A .0759 .0863 .1113 .044 Uiso calc R 1 . . H
H15B .1510 -.0327 .1339 .044 Uiso calc R 1 . . H
C16 .3109(4) -.0009(3) .08733(9) .0389(10) Uani d . 1 . . C
H16A .3434 -.0921 .0895 .047 Uiso calc R 1 . . H
H16B .2443 .0117 .0649 .047 Uiso calc R 1 . . H
C17 .4890(4) .0836(3) .08815(8) .0252(8) Uani d . 1 . . C
H17 .5779 .0361 .1033 .030 Uiso calc R 1 . . H
C18 .2960(5) .2947(3) .09004(8) .0415(10) Uani d . 1 . . C
H18A .2183 .3412 .1067 .050 Uiso calc R 1 . . H
H18B .2188 .2447 .0741 .050 Uiso calc R 1 . . H
H18C .3691 .3553 .0764 .050 Uiso calc R 1 . . H
C19 .1888(6) .5303(3) .18797(10) .0705(14) Uani d . 1 . . C
H19A .1230 .5877 .2039 .085 Uiso calc R 1 . . H
H19B .1030 .4950 .1707 .085 Uiso calc R 1 . . H
H19C .2853 .5776 .1757 .085 Uiso calc R 1 . . H
C20 .5876(5) .1006(3) .05161(8) .0272(8) Uani d . 1 . . C
C21 .7649(4) .1815(3) .05492(8) .0338(9) Uani d . 1 . . C
H21A .8318 .1795 .0326 .041 Uiso calc R 1 . . H
H21B .8423 .1464 .0736 .041 Uiso calc R 1 . . H
H21C .7325 .2696 .0607 .041 Uiso calc R 1 . . H
C22 .6310(5) -.0355(3) .03529(8) .0337(9) Uani d . 1 . . C
H22 .5125 -.0812 .0315 .040 Uiso calc R 1 . . H
C23 .7574(5) -.1216(3) .05791(9) .0394(10) Uani d . 1 . . C
H23A .7036 -.1308 .0817 .047 Uiso calc R 1 . . H
H23B .8782 -.0799 .0605 .047 Uiso calc R 1 . . H
C24 .7853(5) -.2576(3) .04143(9) .0421(10) Uani d . 1 . . C
H24A .6642 -.2909 .0342 .051 Uiso calc R 1 . . H
H24B .8609 -.2489 .0199 .051 Uiso calc R 1 . . H
C25 .8771(5) -.3566(3) .06596(10) .0392(10) Uani d . 1 . . C
C26 1.0694(5) -.3148(3) .07772(10) .0686(14) Uani d . 1 . . C
H26A 1.1289 -.3847 .0904 .082 Uiso calc R 1 . . H
H26B 1.0593 -.2406 .0932 .082 Uiso calc R 1 . . H
H26C 1.1426 -.2923 .0570 .082 Uiso calc R 1 . . H
C27 .7571(6) -.3909(3) .09787(10) .0730(15) Uani d . 1 . . C
H27A .6340 -.4140 .0898 .088 Uiso calc R 1 . . H
H27B .7491 -.3175 .1137 .088 Uiso calc R 1 . . H
H27C .8116 -.4630 .1104 .088 Uiso calc R 1 . . H
H9OA -.003(3) .034(3) -.0047(10) .077(17) Uiso d D 1 . . H
H9OB .062(6) .144(2) -.0129(12) .11(2) Uiso d D 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 .0033 .0000 '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 .0106 .0000 '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
C2 O1 H1 109.5 ?
C3 O2 H2O 109.5 ?
C5 O3 H3O 109.5 ?
C14 O5 H5 109.5 ?
C20 O6 H6 109.5 ?
C22 O7 H7 109.5 ?
C25 O8 H8 109.5 ?
H9OA O9 H9OB 101(4) ?
C2 C1 C10 112.5(3) ?
C2 C1 H1A 109.1 ?
C10 C1 H1A 109.1 ?
C2 C1 H1B 109.1 ?
C10 C1 H1B 109.1 ?
H1A C1 H1B 107.8 ?
O1 C2 C3 110.7(3) yes
O1 C2 C1 111.2(3) ?
C3 C2 C1 111.4(3) ?
O1 C2 H2 107.8 ?
C3 C2 H2 107.8 ?
C1 C2 H2 107.8 ?
O2 C3 C2 114.1(3) ?
O2 C3 C4 107.1(3) ?
C2 C3 C4 107.2(3) yes
O2 C3 H3 109.4 ?
C2 C3 H3 109.4 ?
C4 C3 H3 109.4 ?
C5 C4 C3 113.0(3) yes
C5 C4 H4A 109.0 ?
C3 C4 H4A 109.0 ?
C5 C4 H4B 109.0 ?
C3 C4 H4B 109.0 ?
H4A C4 H4B 107.8 ?
O3 C5 C6 106.4(3) ?
O3 C5 C4 108.8(3) ?
C6 C5 C4 108.4(3) ?
O3 C5 C10 110.6(3) ?
C6 C5 C10 110.2(3) yes
C4 C5 C10 112.3(3) yes
O4 C6 C7 121.0(4) ?
O4 C6 C5 120.6(4) ?
C7 C6 C5 118.2(3) yes
C8 C7 C6 121.7(3) yes
C8 C7 H7A 119.1 ?
C6 C7 H7A 119.1 ?
C7 C8 C9 123.2(3) yes
C7 C8 C14 121.4(3) yes
C9 C8 C14 114.7(3) ?
C8 C9 C11 112.3(3) ?
C8 C9 C10 114.0(3) yes
C11 C9 C10 112.2(3) ?
C8 C9 H9 105.8 ?
C11 C9 H9 105.8 ?
C10 C9 H9 105.8 ?
C19 C10 C1 109.0(3) ?
C19 C10 C5 108.5(3) ?
C1 C10 C5 107.9(3) yes
C19 C10 C9 111.2(3) ?
C1 C10 C9 109.4(3) ?
C5 C10 C9 110.8(3) yes
C12 C11 C9 113.2(3) ?
C12 C11 H11A 108.9 ?
C9 C11 H11A 108.9 ?
C12 C11 H11B 108.9 ?
C9 C11 H11B 108.9 ?
H11A C11 H11B 107.7 ?
C13 C12 C11 111.5(3) ?
C13 C12 H12A 109.3 ?
C11 C12 H12A 109.3 ?
C13 C12 H12B 109.3 ?
C11 C12 H12B 109.3 ?
H12A C12 H12B 108.0 ?
C12 C13 C14 107.4(2) ?
C12 C13 C18 110.7(3) ?
C14 C13 C18 109.1(3) ?
C12 C13 C17 117.0(3) ?
C14 C13 C17 99.2(2) yes
C18 C13 C17 112.5(3) ?
O5 C14 C15 107.9(3) ?
O5 C14 C8 104.7(2) ?
C15 C14 C8 119.5(3) yes
O5 C14 C13 106.7(2) ?
C15 C14 C13 104.3(2) ?
C8 C14 C13 113.1(3) ?
C14 C15 C16 102.9(2) ?
C14 C15 H15A 111.2 ?
C16 C15 H15A 111.2 ?
C14 C15 H15B 111.2 ?
C16 C15 H15B 111.2 ?
H15A C15 H15B 109.1 ?
C17 C16 C15 107.3(2) ?
C17 C16 H16A 110.3 ?
C15 C16 H16A 110.3 ?
C17 C16 H16B 110.3 ?
C15 C16 H16B 110.3 ?
H16A C16 H16B 108.5 ?
C20 C17 C16 115.1(3) ?
C20 C17 C13 121.4(3) yes
C16 C17 C13 102.8(2) ?
C20 C17 H17 105.4 ?
C16 C17 H17 105.4 ?
C13 C17 H17 105.4 ?
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 H19A 109.5 ?
C10 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C10 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
O6 C20 C21 104.4(2) ?
O6 C20 C17 112.7(3) ?
C21 C20 C17 111.8(3) ?
O6 C20 C22 107.3(2) ?
C21 C20 C22 110.9(3) ?
C17 C20 C22 109.5(2) ?
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 ?
O7 C22 C23 106.7(3) ?
O7 C22 C20 109.6(3) ?
C23 C22 C20 115.3(3) ?
O7 C22 H22 108.4 ?
C23 C22 H22 108.4 ?
C20 C22 H22 108.4 ?
C22 C23 C24 112.7(3) ?
C22 C23 H23A 109.1 ?
C24 C23 H23A 109.1 ?
C22 C23 H23B 109.1 ?
C24 C23 H23B 109.1 ?
H23A C23 H23B 107.8 ?
C25 C24 C23 115.2(3) ?
C25 C24 H24A 108.5 ?
C23 C24 H24A 108.5 ?
C25 C24 H24B 108.5 ?
C23 C24 H24B 108.5 ?
H24A C24 H24B 107.5 ?
O8 C25 C26 104.1(3) ?
O8 C25 C27 108.7(3) ?
C26 C25 C27 111.0(3) ?
O8 C25 C24 107.7(3) ?
C26 C25 C24 112.2(3) ?
C27 C25 C24 112.6(3) ?
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 ?
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 C2 . 1.427(3) ?
O1 H1 . .820 ?
O2 C3 . 1.434(4) ?
O2 H2O . .820 ?
O3 C5 . 1.432(4) ?
O3 H3O . .820 ?
O4 C6 . 1.217(4) yes
O5 C14 . 1.446(3) ?
O5 H5 . .820 ?
O6 C20 . 1.439(3) ?
O6 H6 . .820 ?
O7 C22 . 1.440(3) ?
O7 H7 . .820 ?
O8 C25 . 1.446(4) ?
O8 H8 . .820 ?
O9 H9OA . .822(10) ?
O9 H9OB . .822(10) ?
C1 C2 . 1.511(4) yes
C1 C10 . 1.543(4) yes
C1 H1A . .970 ?
C1 H1B . .970 ?
C2 C3 . 1.507(4) yes
C2 H2 . .980 ?
C3 C4 . 1.526(4) yes
C3 H3 . .980 ?
C4 C5 . 1.525(4) yes
C4 H4A . .970 ?
C4 H4B . .970 ?
C5 C6 . 1.518(4) yes
C5 C10 . 1.549(4) yes
C6 C7 . 1.459(4) yes
C7 C8 . 1.335(4) yes
C7 H7A . .930 ?
C8 C9 . 1.498(4) yes
C8 C14 . 1.522(4) ?
C9 C11 . 1.551(4) yes
C9 C10 . 1.558(4) yes
C9 H9 . .980 ?
C10 C19 . 1.542(4) ?
C11 C12 . 1.534(4) ?
C11 H11A . .970 ?
C11 H11B . .970 ?
C12 C13 . 1.527(4) ?
C12 H12A . .970 ?
C12 H12B . .970 ?
C13 C14 . 1.537(4) ?
C13 C18 . 1.543(4) ?
C13 C17 . 1.554(4) yes
C14 C15 . 1.513(4) ?
C15 C16 . 1.548(4) ?
C15 H15A . .970 ?
C15 H15B . .970 ?
C16 C17 . 1.543(4) ?
C16 H16A . .970 ?
C16 H16B . .970 ?
C17 C20 . 1.542(4) ?
C17 H17 . .980 ?
C18 H18A . .960 ?
C18 H18B . .960 ?
C18 H18C . .960 ?
C19 H19A . .960 ?
C19 H19B . .960 ?
C19 H19C . .960 ?
C20 C21 . 1.522(4) ?
C20 C22 . 1.558(4) yes
C21 H21A . .960 ?
C21 H21B . .960 ?
C21 H21C . .960 ?
C22 C23 . 1.520(4) yes
C22 H22 . .980 ?
C23 C24 . 1.541(4) ?
C23 H23A . .970 ?
C23 H23B . .970 ?
C24 C25 . 1.518(4) yes
C24 H24A . .970 ?
C24 H24B . .970 ?
C25 C26 . 1.507(4) yes
C25 C27 . 1.508(4) yes
C26 H26A . .960 ?
C26 H26B . .960 ?
C26 H26C . .960 ?
C27 H27A . .960 ?
C27 H27B . .960 ?
C27 H27C . .960 ?
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
O1 H1 O3 1_655 .82 2.07 2.850(3) 160 yes
O2 H2O O5 3_655 .82 1.99 2.807(3) 172 yes
O3 H3O O2 . .82 1.95 2.669(3) 146 yes
O5 H5 O1 3_645 .82 1.83 2.620(3) 162 yes
O6 H6 O9 . .82 2.37 3.146(4) 158 yes
O7 H7 O8 4_445 .82 2.02 2.817(3) 165 yes
O8 H8 O9 4_545 .82 2.01 2.819(4) 168 yes
O9 H9OB O6 4_455 .822(10) 2.070(11) 2.892(4) 180(6) yes
O9 H9OA O7 1_455 .822(10) 2.053(14) 2.862(4) 168(4) 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
C10 C1 C2 O1 174.7(3)
C10 C1 C2 C3 -61.3(4)
O1 C2 C3 O2 65.6(4)
C1 C2 C3 O2 -58.7(4)
O1 C2 C3 C4 -176.1(3)
C1 C2 C3 C4 59.7(4)
O2 C3 C4 C5 65.2(4)
C2 C3 C4 C5 -57.7(4)
C3 C4 C5 O3 -66.9(3)
C3 C4 C5 C6 177.8(3)
C3 C4 C5 C10 55.8(4)
O3 C5 C6 O4 -25.7(5)
C4 C5 C6 O4 91.1(5)
C10 C5 C6 O4 -145.6(4)
O3 C5 C6 C7 159.5(3)
C4 C5 C6 C7 -83.7(4)
C10 C5 C6 C7 39.6(5)
O4 C6 C7 C8 172.4(4)
C5 C6 C7 C8 -12.8(6)
C6 C7 C8 C9 -.1(6)
C6 C7 C8 C14 170.4(3)
C7 C8 C9 C11 -144.5(3)
C14 C8 C9 C11 44.4(4)
C7 C8 C9 C10 -15.4(5)
C14 C8 C9 C10 173.5(3)
C2 C1 C10 C19 172.3(3)
C2 C1 C10 C5 54.7(4)
C2 C1 C10 C9 -66.0(4)
O3 C5 C10 C19 -47.8(4)
C6 C5 C10 C19 69.5(4)
C4 C5 C10 C19 -169.5(3)
O3 C5 C10 C1 70.1(3)
C6 C5 C10 C1 -172.5(3)
C4 C5 C10 C1 -51.6(4)
O3 C5 C10 C9 -170.1(3)
C6 C5 C10 C9 -52.8(4)
C4 C5 C10 C9 68.2(4)
C8 C9 C10 C19 -79.0(4)
C11 C9 C10 C19 50.2(4)
C8 C9 C10 C1 160.6(3)
C11 C9 C10 C1 -70.2(4)
C8 C9 C10 C5 41.8(4)
C11 C9 C10 C5 171.0(3)
C8 C9 C11 C12 -46.1(4)
C10 C9 C11 C12 -176.1(3)
C9 C11 C12 C13 55.1(4)
C11 C12 C13 C14 -59.3(4)
C11 C12 C13 C18 59.7(4)
C11 C12 C13 C17 -169.7(3)
C7 C8 C14 O5 -107.5(3)
C9 C8 C14 O5 63.8(4)
C7 C8 C14 C15 13.3(5)
C9 C8 C14 C15 -175.4(3)
C7 C8 C14 C13 136.7(3)
C9 C8 C14 C13 -52.1(4)
C12 C13 C14 O5 -56.8(3)
C18 C13 C14 O5 -176.8(2)
C17 C13 C14 O5 65.4(3)
C12 C13 C14 C15 -170.9(2)
C18 C13 C14 C15 69.1(3)
C17 C13 C14 C15 -48.7(3)
C12 C13 C14 C8 57.8(3)
C18 C13 C14 C8 -62.3(3)
C17 C13 C14 C8 180.0(2)
O5 C14 C15 C16 -77.4(3)
C8 C14 C15 C16 163.3(3)
C13 C14 C15 C16 35.8(3)
C14 C15 C16 C17 -8.8(3)
C15 C16 C17 C20 -155.0(3)
C15 C16 C17 C13 -20.8(3)
C12 C13 C17 C20 -73.2(4)
C14 C13 C17 C20 171.8(3)
C18 C13 C17 C20 56.6(4)
C12 C13 C17 C16 156.4(3)
C14 C13 C17 C16 41.4(3)
C18 C13 C17 C16 -73.8(3)
C16 C17 C20 O6 64.5(4)
C13 C17 C20 O6 -60.4(4)
C16 C17 C20 C21 -178.2(3)
C13 C17 C20 C21 56.9(4)
C16 C17 C20 C22 -54.9(3)
C13 C17 C20 C22 -179.8(3)
O6 C20 C22 O7 56.9(3)
C21 C20 C22 O7 -56.6(3)
C17 C20 C22 O7 179.6(2)
O6 C20 C22 C23 177.2(3)
C21 C20 C22 C23 63.8(3)
C17 C20 C22 C23 -60.1(4)
O7 C22 C23 C24 -61.6(4)
C20 C22 C23 C24 176.5(3)
C22 C23 C24 C25 -168.4(3)
C23 C24 C25 O8 -174.1(3)
C23 C24 C25 C26 -60.0(4)
C23 C24 C25 C27 66.0(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26231112
