#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/29/2012928.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_2012928
loop_
_publ_author_name
'Brito-Arias, Marco'
'Durán-Páramo, Enrique'
'Mata, Ignasi'
'Molins, Elies'
_publ_section_title
;
 A comparative analysis of mono- and disaccharide benzyl
 fucopyranosides
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o537
_journal_page_last               o539
_journal_paper_doi               10.1107/S0108270102012556
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C33 H40 O12'
_chemical_formula_sum            'C33 H40 O12'
_chemical_formula_weight         628.65
_chemical_name_systematic
;
O-(2,3-di-O-acetyl-4,6-O-benzylidene-β-D-glucopyranosyl)-
(1→ 2)-3,4-O-isopropylidene-β-D-fucopyranoside
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9010(10)
_cell_length_b                   14.2610(10)
_cell_length_c                   25.5830(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      11.91
_cell_volume                     3247.4(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1998)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5471
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0882P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                2832
_reflns_number_total             5471
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg1655.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (76
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (148
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (83
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2ab'
_cod_database_code               2012928
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'
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
C1 0.1685(3) 0.68255(18) 0.51999(9) 0.0470(6) Uani d . 1 . . C
H1 0.0669 0.7052 0.5124 0.056 Uiso calc R 1 . . H
C2 0.1662(3) 0.61609(18) 0.56627(9) 0.0444(6) Uani d . 1 . . C
H2 0.2686 0.5949 0.5739 0.053 Uiso calc R 1 . . H
C3 0.1024(3) 0.66820(18) 0.61399(9) 0.0469(6) Uani d . 1 . . C
H3 -0.0072 0.6717 0.6113 0.056 Uiso calc R 1 . . H
C4 0.1670(3) 0.76676(18) 0.62111(10) 0.0496(6) Uani d . 1 . . C
H4 0.0995 0.8040 0.6431 0.06 Uiso calc R 1 . . H
C5 0.1974(4) 0.81875(18) 0.57041(11) 0.0548(7) Uani d . 1 . . C
H5 0.1012 0.8408 0.5565 0.066 Uiso calc R 1 . . H
C6 0.2994(5) 0.9027(2) 0.57687(13) 0.0773(10) Uani d . 1 . . C
H6A 0.3904 0.8837 0.5940 0.116 Uiso calc R 1 . . H
H6B 0.2496 0.9494 0.5976 0.116 Uiso calc R 1 . . H
H6C 0.3228 0.9282 0.5431 0.116 Uiso calc R 1 . . H
C7 0.2672(4) 0.6736(2) 0.68490(11) 0.0590(8) Uani d . 1 . . C
C8 0.4014(5) 0.6097(3) 0.68855(17) 0.0974(13) Uani d . 1 . . C
H8A 0.4348 0.5935 0.6540 0.146 Uiso calc R 1 . . H
H8B 0.3741 0.5536 0.7071 0.146 Uiso calc R 1 . . H
H8C 0.4810 0.6410 0.7069 0.146 Uiso calc R 1 . . H
C9 0.2161(6) 0.7123(3) 0.73726(12) 0.0899(13) Uani d . 1 . . C
H9A 0.2994 0.7418 0.7545 0.135 Uiso calc R 1 . . H
H9B 0.1787 0.6621 0.7586 0.135 Uiso calc R 1 . . H
H9C 0.1378 0.7576 0.7318 0.135 Uiso calc R 1 . . H
C10 0.2136(4) 0.6927(2) 0.43067(10) 0.0569(7) Uani d . 1 . . C
H10A 0.2709 0.7501 0.4346 0.068 Uiso calc R 1 . . H
H10B 0.1090 0.7094 0.4255 0.068 Uiso calc R 1 . . H
C11 0.2699(3) 0.63912(19) 0.38400(10) 0.0492(6) Uani d . 1 . . C
C12 0.3568(4) 0.5600(2) 0.38771(12) 0.0614(7) Uani d . 1 . . C
H12 0.3800 0.5360 0.4205 0.074 Uiso calc R 1 . . H
C13 0.4111(4) 0.5149(2) 0.34319(15) 0.0754(9) Uani d . 1 . . C
H13 0.4704 0.4615 0.3462 0.091 Uiso calc R 1 . . H
C14 0.3764(5) 0.5501(3) 0.29519(15) 0.0822(11) Uani d . 1 . . C
H14 0.4119 0.5206 0.2652 0.099 Uiso calc R 1 . . H
C15 0.2899(6) 0.6281(3) 0.29106(12) 0.0882(12) Uani d . 1 . . C
H15 0.2664 0.6515 0.2581 0.106 Uiso calc R 1 . . H
C16 0.2365(4) 0.6731(3) 0.33477(12) 0.0724(9) Uani d . 1 . . C
H16 0.1777 0.7267 0.3312 0.087 Uiso calc R 1 . . H
C17 0.0720(3) 0.46527(17) 0.58895(10) 0.0431(5) Uani d . 1 . . C
H17 0.0382 0.4894 0.6228 0.052 Uiso calc R 1 . . H
C18 -0.0343(3) 0.39002(19) 0.56967(10) 0.0451(6) Uani d . 1 . . C
H18 -0.0075 0.3724 0.5338 0.054 Uiso calc R 1 . . H
C19 -0.0314(3) 0.30273(17) 0.60481(9) 0.0436(6) Uani d . 1 . . C
H19 -0.0814 0.3164 0.6381 0.052 Uiso calc R 1 . . H
C20 0.1281(3) 0.27292(17) 0.61463(10) 0.0423(5) Uani d . 1 . . C
H20 0.1720 0.2489 0.5821 0.051 Uiso calc R 1 . . H
C21 0.2185(3) 0.35700(18) 0.63348(9) 0.0440(6) Uani d . 1 . . C
H21 0.1720 0.3826 0.6651 0.053 Uiso calc R 1 . . H
C23 0.2839(3) 0.17493(19) 0.66415(11) 0.0483(6) Uani d . 1 . . C
H23 0.3308 0.1512 0.6321 0.058 Uiso calc R 1 . . H
C22 0.3760(3) 0.3259(2) 0.64573(13) 0.0605(8) Uani d . 1 . . C
H22A 0.4253 0.3037 0.6143 0.073 Uiso calc R 1 . . H
H22B 0.4337 0.3779 0.6597 0.073 Uiso calc R 1 . . H
C24 0.2842(3) 0.09979(18) 0.70513(10) 0.0465(6) Uani d . 1 . . C
C25 0.3745(4) 0.0221(2) 0.69959(12) 0.0568(7) Uani d . 1 . . C
H25 0.4353 0.0164 0.6702 0.068 Uiso calc R 1 . . H
C26 0.3761(4) -0.0474(2) 0.73705(14) 0.0682(9) Uani d . 1 . . C
H26 0.4365 -0.1000 0.7325 0.082 Uiso calc R 1 . . H
C27 0.2896(4) -0.0392(2) 0.78065(15) 0.0722(9) Uani d . 1 . . C
H27 0.2890 -0.0866 0.8056 0.087 Uiso calc R 1 . . H
C28 0.2025(4) 0.0402(2) 0.78763(14) 0.0726(9) Uani d . 1 . . C
H28 0.1463 0.0470 0.8180 0.087 Uiso calc R 1 . . H
C29 0.1983(3) 0.1090(2) 0.75006(12) 0.0600(7) Uani d . 1 . . C
H29 0.1380 0.1616 0.7548 0.072 Uiso calc R 1 . . H
C30 -0.2503(3) 0.2075(3) 0.59460(14) 0.0634(8) Uani d . 1 . . C
C31 -0.3233(4) 0.1410(3) 0.55849(17) 0.0901(12) Uani d . 1 . . C
H31A -0.3663 0.0903 0.5781 0.135 Uiso calc R 1 . . H
H31B -0.2502 0.1168 0.5344 0.135 Uiso calc R 1 . . H
H31C -0.4011 0.1728 0.5394 0.135 Uiso calc R 1 . . H
C32 -0.2699(4) 0.4179(3) 0.52700(19) 0.0807(12) Uani d . 1 . . C
C33 -0.4168(4) 0.4691(4) 0.5345(2) 0.137(2) Uani d . 1 . . C
H33A -0.4063 0.5327 0.5227 0.206 Uiso calc R 1 . . H
H33B -0.4435 0.4686 0.5708 0.206 Uiso calc R 1 . . H
H33C -0.4940 0.4385 0.5146 0.206 Uiso calc R 1 . . H
O1 0.2281(2) 0.63696(13) 0.47667(7) 0.0540(5) Uani d . 1 . . O
O2 0.0753(2) 0.53732(12) 0.55201(6) 0.0496(4) Uani d . 1 . . O
O3 0.1431(2) 0.62353(13) 0.66183(7) 0.0536(5) Uani d . 1 . . O
O4 0.3019(2) 0.74719(13) 0.64901(7) 0.0560(5) Uani d . 1 . . O
O5 0.2644(2) 0.75863(13) 0.53258(7) 0.0545(5) Uani d . 1 . . O
O6 -0.1837(2) 0.42944(15) 0.57032(8) 0.0602(5) Uani d . 1 . . O
O7 -0.1095(2) 0.22851(13) 0.57805(7) 0.0546(5) Uani d . 1 . . O
O8 0.1324(2) 0.20144(13) 0.65362(7) 0.0486(4) Uani d . 1 . . O
O9 0.3666(2) 0.25224(14) 0.68334(8) 0.0564(5) Uani d . 1 . . O
O10 0.2186(2) 0.42692(13) 0.59347(7) 0.0485(4) Uani d . 1 . . O
O11 -0.2303(4) 0.3766(3) 0.48987(13) 0.1122(11) Uani d . 1 . . O
O12 -0.3056(3) 0.2422(3) 0.63190(11) 0.1018(10) Uani d . 1 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 5 3
2 4 -12
3 5 9
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
O1 C1 O5 108.0(2) y
O1 C1 C2 109.6(2) y
O5 C1 C2 108.0(2) y
O1 C1 H1 110.4 n
O5 C1 H1 110.4 n
C2 C1 H1 110.4 n
O2 C2 C1 107.41(19) n
O2 C2 C3 111.9(2) n
C1 C2 C3 108.8(2) y
O2 C2 H2 109.5 n
C1 C2 H2 109.5 n
C3 C2 H2 109.5 n
O3 C3 C4 102.29(19) n
O3 C3 C2 111.8(2) n
C4 C3 C2 113.6(2) y
O3 C3 H3 109.6 n
C4 C3 H3 109.6 n
C2 C3 H3 109.6 n
O4 C4 C5 111.9(2) n
O4 C4 C3 101.33(19) n
C5 C4 C3 114.5(2) y
O4 C4 H4 109.6 n
C5 C4 H4 109.6 n
C3 C4 H4 109.6 n
O5 C5 C6 107.5(3) n
O5 C5 C4 111.2(2) y
C6 C5 C4 113.6(2) n
O5 C5 H5 108.1 n
C6 C5 H5 108.1 n
C4 C5 H5 108.1 n
C5 C6 H6A 109.5 n
C5 C6 H6B 109.5 n
H6A C6 H6B 109.5 n
C5 C6 H6C 109.5 n
H6A C6 H6C 109.5 n
H6B C6 H6C 109.5 n
O4 C7 O3 105.4(2) n
O4 C7 C8 108.3(3) n
O3 C7 C8 109.5(3) n
O4 C7 C9 111.4(2) n
O3 C7 C9 108.2(3) n
C8 C7 C9 113.8(3) n
C7 C8 H8A 109.5 n
C7 C8 H8B 109.5 n
H8A C8 H8B 109.5 n
C7 C8 H8C 109.5 n
H8A C8 H8C 109.5 n
H8B C8 H8C 109.5 n
C7 C9 H9A 109.5 n
C7 C9 H9B 109.5 n
H9A C9 H9B 109.5 n
C7 C9 H9C 109.5 n
H9A C9 H9C 109.5 n
H9B C9 H9C 109.5 n
O1 C10 C11 110.0(2) n
O1 C10 H10A 109.7 n
C11 C10 H10A 109.7 n
O1 C10 H10B 109.7 n
C11 C10 H10B 109.7 n
H10A C10 H10B 108.2 n
C12 C11 C16 118.2(3) n
C12 C11 C10 123.4(2) n
C16 C11 C10 118.3(3) n
C11 C12 C13 121.2(3) n
C11 C12 H12 119.4 n
C13 C12 H12 119.4 n
C14 C13 C12 119.2(3) n
C14 C13 H13 120.4 n
C12 C13 H13 120.4 n
C15 C14 C13 120.0(3) n
C15 C14 H14 120 n
C13 C14 H14 120 n
C14 C15 C16 121.0(3) n
C14 C15 H15 119.5 n
C16 C15 H15 119.5 n
C15 C16 C11 120.2(3) n
C15 C16 H16 119.9 n
C11 C16 H16 119.9 n
O2 C17 O10 108.6(2) y
O2 C17 C18 108.3(2) y
O10 C17 C18 109.1(2) y
O2 C17 H17 110.2 n
O10 C17 H17 110.2 n
C18 C17 H17 110.2 n
O6 C18 C17 107.2(2) n
O6 C18 C19 108.9(2) n
C17 C18 C19 111.9(2) y
O6 C18 H18 109.6 n
C17 C18 H18 109.6 n
C19 C18 H18 109.6 n
O7 C19 C20 109.1(2) n
O7 C19 C18 108.05(19) n
C20 C19 C18 110.0(2) y
O7 C19 H19 109.9 n
C20 C19 H19 109.9 n
C18 C19 H19 109.9 n
O8 C20 C19 110.1(2) n
O8 C20 C21 109.11(19) n
C19 C20 C21 109.2(2) y
O8 C20 H20 109.5 n
C19 C20 H20 109.5 n
C21 C20 H20 109.5 n
O10 C21 C22 110.8(2) y
O10 C21 C20 108.84(19) n
C22 C21 C20 109.1(2) n
O10 C21 H21 109.4 n
C22 C21 H21 109.4 n
C20 C21 H21 109.4 n
O9 C23 O8 110.6(2) n
O9 C23 C24 108.3(2) n
O8 C23 C24 108.9(2) n
O9 C23 H23 109.7 n
O8 C23 H23 109.7 n
C24 C23 H23 109.7 n
O9 C22 C21 107.6(2) n
O9 C22 H22A 110.2 n
C21 C22 H22A 110.2 n
O9 C22 H22B 110.2 n
C21 C22 H22B 110.2 n
H22A C22 H22B 108.5 n
C25 C24 C29 118.9(3) n
C25 C24 C23 120.3(2) n
C29 C24 C23 120.7(2) n
C24 C25 C26 120.9(3) n
C24 C25 H25 119.6 n
C26 C25 H25 119.6 n
C27 C26 C25 120.1(3) n
C27 C26 H26 119.9 n
C25 C26 H26 119.9 n
C26 C27 C28 119.6(3) n
C26 C27 H27 120.2 n
C28 C27 H27 120.2 n
C29 C28 C27 120.6(3) n
C29 C28 H28 119.7 n
C27 C28 H28 119.7 n
C28 C29 C24 119.8(3) n
C28 C29 H29 120.1 n
C24 C29 H29 120.1 n
O12 C30 O7 122.9(3) n
O12 C30 C31 126.3(3) n
O7 C30 C31 110.7(3) n
C30 C31 H31A 109.5 n
C30 C31 H31B 109.5 n
H31A C31 H31B 109.5 n
C30 C31 H31C 109.5 n
H31A C31 H31C 109.5 n
H31B C31 H31C 109.5 n
O11 C32 O6 123.5(4) n
O11 C32 C33 127.3(4) n
O6 C32 C33 109.1(4) n
C32 C33 H33A 109.5 n
C32 C33 H33B 109.5 n
H33A C33 H33B 109.5 n
C32 C33 H33C 109.5 n
H33A C33 H33C 109.5 n
H33B C33 H33C 109.5 n
C1 O1 C10 111.29(19) y
C17 O2 C2 114.62(18) y
C3 O3 C7 108.94(19) n
C4 O4 C7 106.5(2) n
C1 O5 C5 111.3(2) y
C32 O6 C18 117.6(3) n
C30 O7 C19 117.4(2) n
C23 O8 C20 110.27(19) n
C23 O9 C22 111.8(2) n
C17 O10 C21 109.07(19) y
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
C1 O1 . 1.390(3) y
C1 O5 . 1.418(3) y
C1 C2 . 1.517(3) y
C1 H1 . 0.98 n
C2 O2 . 1.432(3) y
C2 C3 . 1.538(4) y
C2 H2 . 0.98 n
C3 O3 . 1.426(3) n
C3 C4 . 1.529(4) y
C3 H3 . 0.98 n
C4 O4 . 1.424(3) n
C4 C5 . 1.519(4) y
C4 H4 . 0.98 n
C5 O5 . 1.424(3) y
C5 C6 . 1.511(5) n
C5 H5 . 0.98 n
C6 H6A . 0.96 n
C6 H6B . 0.96 n
C6 H6C . 0.96 n
C7 O4 . 1.428(3) n
C7 O3 . 1.442(4) n
C7 C8 . 1.506(5) n
C7 C9 . 1.519(5) n
C8 H8A . 0.96 n
C8 H8B . 0.96 n
C8 H8C . 0.96 n
C9 H9A . 0.96 n
C9 H9B . 0.96 n
C9 H9C . 0.96 n
C10 O1 . 1.426(3) n
C10 C11 . 1.503(4) n
C10 H10A . 0.97 n
C10 H10B . 0.97 n
C11 C12 . 1.371(4) n
C11 C16 . 1.382(4) n
C12 C13 . 1.395(4) n
C12 H12 . 0.93 n
C13 C14 . 1.362(5) n
C13 H13 . 0.93 n
C14 C15 . 1.357(5) n
C14 H14 . 0.93 n
C15 C16 . 1.374(5) n
C15 H15 . 0.93 n
C16 H16 . 0.93 n
C17 O2 . 1.396(3) y
C17 O10 . 1.419(3) y
C17 C18 . 1.513(4) y
C17 H17 . 0.98 n
C18 O6 . 1.444(3) n
C18 C19 . 1.536(3) y
C18 H18 . 0.98 n
C19 O7 . 1.439(3) n
C19 C20 . 1.504(4) y
C19 H19 . 0.98 n
C20 O8 . 1.426(3) n
C20 C21 . 1.522(3) y
C20 H20 . 0.98 n
C21 O10 . 1.429(3) n
C21 C22 . 1.504(4) n
C21 H21 . 0.98 n
C23 O9 . 1.414(3) n
C23 O8 . 1.426(3) n
C23 C24 . 1.499(4) n
C23 H23 . 0.98 n
C22 O9 . 1.427(3) n
C22 H22A . 0.97 n
C22 H22B . 0.97 n
C24 C25 . 1.376(4) n
C24 C29 . 1.387(4) n
C25 C26 . 1.379(4) n
C25 H25 . 0.93 n
C26 C27 . 1.361(5) n
C26 H26 . 0.93 n
C27 C28 . 1.383(5) n
C27 H27 . 0.93 n
C28 C29 . 1.374(4) n
C28 H28 . 0.93 n
C29 H29 . 0.93 n
C30 O12 . 1.182(4) n
C30 O7 . 1.357(4) n
C30 C31 . 1.475(5) n
C31 H31A . 0.96 n
C31 H31B . 0.96 n
C31 H31C . 0.96 n
C32 O11 . 1.172(5) n
C32 O6 . 1.358(4) n
C32 C33 . 1.510(6) n
C33 H33A . 0.96 n
C33 H33B . 0.96 n
C33 H33C . 0.96 n
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
C17 H17 O3 . 0.98 2.35 2.995(3) 123
C22 H22A O12 1_655 0.97 2.59 3.095(4) 113
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
O1 C1 C2 O2 -59.6(3) n
O5 C1 C2 O2 -177.07(19) n
O1 C1 C2 C3 179.1(2) n
O5 C1 C2 C3 61.6(3) y
O2 C2 C3 O3 81.5(2) n
C1 C2 C3 O3 -159.9(2) n
O2 C2 C3 C4 -163.3(2) n
C1 C2 C3 C4 -44.8(3) y
O3 C3 C4 O4 36.2(2) n
C2 C3 C4 O4 -84.5(2) n
O3 C3 C4 C5 156.8(2) n
C2 C3 C4 C5 36.2(3) y
O4 C4 C5 O5 72.1(3) n
C3 C4 C5 O5 -42.4(3) y
O4 C4 C5 C6 -49.2(3) n
C3 C4 C5 C6 -163.8(3) n
O1 C10 C11 C12 -15.6(4) n
O1 C10 C11 C16 166.7(3) n
C16 C11 C12 C13 0.3(5) n
C10 C11 C12 C13 -177.5(3) n
C11 C12 C13 C14 -0.3(5) n
C12 C13 C14 C15 0.0(6) n
C13 C14 C15 C16 0.2(7) n
C14 C15 C16 C11 -0.2(7) n
C12 C11 C16 C15 0.0(5) n
C10 C11 C16 C15 177.8(4) n
O2 C17 C18 O6 -67.1(3) n
O10 C17 C18 O6 174.77(19) n
O2 C17 C18 C19 173.5(2) n
O10 C17 C18 C19 55.4(3) n
O6 C18 C19 O7 73.6(2) n
C17 C18 C19 O7 -168.0(2) n
O6 C18 C19 C20 -167.3(2) n
C17 C18 C19 C20 -48.9(3) y
O7 C19 C20 O8 -70.7(2) n
C18 C19 C20 O8 170.88(19) n
O7 C19 C20 C21 169.5(2) n
C18 C19 C20 C21 51.1(3) y
O8 C20 C21 O10 177.83(19) n
C19 C20 C21 O10 -61.8(3) y
O8 C20 C21 C22 56.9(3) n
C19 C20 C21 C22 177.3(2) n
O10 C21 C22 O9 -176.3(2) n
C20 C21 C22 O9 -56.6(3) n
O9 C23 C24 C25 -104.2(3) n
O8 C23 C24 C25 135.5(3) n
O9 C23 C24 C29 73.3(3) n
O8 C23 C24 C29 -47.0(3) n
C29 C24 C25 C26 2.3(4) n
C23 C24 C25 C26 179.8(3) n
C24 C25 C26 C27 -1.0(5) n
C25 C26 C27 C28 -1.3(5) n
C26 C27 C28 C29 2.5(5) n
C27 C28 C29 C24 -1.2(5) n
C25 C24 C29 C28 -1.2(4) n
C23 C24 C29 C28 -178.7(3) n
O5 C1 O1 C10 -70.4(3) n
C2 C1 O1 C10 172.1(2) n
C11 C10 O1 C1 -176.4(2) n
O10 C17 O2 C2 -64.5(3) y
C18 C17 O2 C2 177.1(2) n
C1 C2 O2 C17 174.7(2) n
C3 C2 O2 C17 -65.9(3) y
C4 C3 O3 C7 -21.3(3) n
C2 C3 O3 C7 100.6(3) n
O4 C7 O3 C3 -1.6(3) n
C8 C7 O3 C3 -117.9(3) n
C9 C7 O3 C3 117.6(2) n
C5 C4 O4 C7 -160.9(2) n
C3 C4 O4 C7 -38.5(3) n
O3 C7 O4 C4 26.1(3) n
C8 C7 O4 C4 143.2(3) n
C9 C7 O4 C4 -90.9(3) n
O1 C1 O5 C5 169.4(2) n
C2 C1 O5 C5 -72.1(3) y
C6 C5 O5 C1 -173.9(2) n
C4 C5 O5 C1 61.2(3) y
O11 C32 O6 C18 1.3(5) n
C33 C32 O6 C18 -176.5(3) n
C17 C18 O6 C32 132.1(3) n
C19 C18 O6 C32 -106.5(3) n
O12 C30 O7 C19 -5.9(4) n
C31 C30 O7 C19 171.2(3) n
C20 C19 O7 C30 136.4(2) n
C18 C19 O7 C30 -104.0(3) n
O9 C23 O8 C20 61.2(3) n
C24 C23 O8 C20 -179.91(19) n
C19 C20 O8 C23 -178.3(2) n
C21 C20 O8 C23 -58.4(3) n
O8 C23 O9 C22 -62.8(3) n
C24 C23 O9 C22 178.0(2) n
C21 C22 O9 C23 60.1(3) n
O2 C17 O10 C21 176.49(18) n
C18 C17 O10 C21 -65.6(3) y
C22 C21 O10 C17 -170.6(2) n
C20 C21 O10 C17 69.5(3) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21181743
