#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559267.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_1559267
loop_
_publ_author_name
'Olivon, Florent'
'Retailleau, Pascal'
'Desrat, Sandy'
'Touboul, David'
'Roussi, Fanny'
'Apel, Cécile'
'Litaudon, Marc'
_publ_section_title
;
 Isolation of Picrotoxanes from Austrobuxus carunculatus Using
 Taxonomy-Based Molecular Networking.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              3069
_journal_page_last               3079
_journal_paper_doi               10.1021/acs.jnatprod.0c00636
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C30 H46 O10'
_chemical_formula_sum            'C30 H46 O10'
_chemical_formula_weight         566.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.881(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6322(3)
_cell_length_b                   10.6501(4)
_cell_length_c                   14.5182(10)
_cell_measurement_reflns_used    5949
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      71.1
_cell_measurement_theta_min      3.1
_cell_volume                     1462.56(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector                 'Rigaku Rapid2 curved large area IP'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device
;
Crystal Goniometer chi-partial
;
_diffrn_measurement_device_type
;
Rigaku MM007HF Spider
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'OSMIC CMF optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11767
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        62.612
_diffrn_reflns_theta_max         62.612
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Reqab, (Rigaku-Higashi, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_coef       0.0085(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1215P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2646
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                2256
_reflns_number_total             4525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00636_si_008.cif
_cod_data_source_block           compound-13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559261--1559267.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1559267
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2442(10) 0.6181(9) 0.2003(7) 0.052(3) Uani 1 1 d . . . . .
O1 O 0.2389(7) 0.4429(7) 0.3070(5) 0.0658(19) Uani 1 1 d . . . . .
C2 C 0.1586(11) 0.5500(9) 0.2658(7) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.153304 0.608687 0.317921 0.068 Uiso 1 1 calc R U . . .
O10 O 0.2021(13) 0.4909(10) 0.4495(6) 0.124(4) Uani 1 1 d . . . . .
C3 C 0.0063(11) 0.5151(9) 0.2227(7) 0.056(3) Uani 1 1 d . . . . .
H3 H -0.036880 0.467422 0.268637 0.068 Uiso 1 1 calc R U . . .
O4 O 0.1394(8) 0.8281(6) 0.1645(5) 0.065(2) Uani 1 1 d . . . . .
H4O H 0.094712 0.875780 0.124255 0.098 Uiso 1 1 calc R U . . .
O5 O 0.3536(8) 0.7345(6) 0.0590(5) 0.069(2) Uani 1 1 d . . . . .
C4 C -0.0828(11) 0.6284(10) 0.1891(7) 0.059(3) Uani 1 1 d . . . . .
H4 H -0.179770 0.597471 0.165121 0.071 Uiso 1 1 calc R U . . .
C5 C -0.0150(10) 0.6554(10) 0.1020(8) 0.059(3) Uani 1 1 d . . . . .
H5 H -0.075612 0.710673 0.056357 0.071 Uiso 1 1 calc R U . . .
O8 O 0.4358(7) 0.3533(8) 0.0054(5) 0.079(2) Uani 1 1 d . . . . .
H8O H 0.515738 0.332624 -0.002717 0.118 Uiso 1 1 calc R U . . .
O7 O 0.6631(8) 0.4078(8) 0.1803(5) 0.078(2) Uani 1 1 d . . . . .
C6 C 0.1403(11) 0.7055(11) 0.1270(7) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.3514(11) 0.7011(11) 0.2661(8) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.411146 0.744815 0.229775 0.101 Uiso 1 1 calc R U . . .
H7B H 0.409456 0.648771 0.312862 0.101 Uiso 1 1 calc R U . . .
H7C H 0.300860 0.761950 0.297098 0.101 Uiso 1 1 calc R U . . .
O6 O 0.4748(7) 0.5308(7) 0.1815(5) 0.0624(19) Uani 1 1 d . . . . .
O9 O 0.4480(8) 0.1949(7) 0.2289(5) 0.075(2) Uani 1 1 d . . . . .
C8 C -0.0953(13) 0.7324(10) 0.2587(8) 0.064(3) Uani 1 1 d . . . . .
H8 H -0.001201 0.770490 0.281247 0.077 Uiso 1 1 calc R U . . .
C9 C -0.1982(12) 0.8333(11) 0.2105(9) 0.080(3) Uani 1 1 d . . . . .
H9A H -0.213384 0.895632 0.256346 0.119 Uiso 1 1 calc R U . . .
H9B H -0.287687 0.794425 0.183414 0.119 Uiso 1 1 calc R U . . .
H9C H -0.158571 0.873547 0.161398 0.119 Uiso 1 1 calc R U . . .
O2 O 0.0006(7) 0.4400(6) 0.1360(5) 0.0605(18) Uani 1 1 d . . . . .
O3 O -0.0179(8) 0.4873(7) -0.0150(6) 0.073(2) Uani 1 1 d . . . . .
C10 C -0.1519(13) 0.6781(12) 0.3417(9) 0.085(4) Uani 1 1 d . . . . .
H10A H -0.179260 0.746016 0.379025 0.128 Uiso 1 1 calc R U . . .
H10B H -0.078933 0.627979 0.380031 0.128 Uiso 1 1 calc R U . . .
H10C H -0.233470 0.625712 0.318681 0.128 Uiso 1 1 calc R U . . .
C11 C 0.2027(11) 0.7036(10) 0.0381(7) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.143926 0.725422 -0.023395 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3114(11) 0.6034(10) 0.0455(8) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.325913 0.558474 -0.011613 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3226(10) 0.5317(9) 0.1378(7) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.2873(11) 0.3925(9) 0.1188(8) 0.063(3) Uani 1 1 d . . . . .
H14A H 0.212065 0.382322 0.063574 0.075 Uiso 1 1 calc R U . . .
H14B H 0.257779 0.352965 0.172890 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0121(11) 0.5236(11) 0.0660(9) 0.065(3) Uani 1 1 d . . . . .
C16 C 0.4269(11) 0.3362(10) 0.1015(8) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.5348(14) 0.4210(12) 0.1570(8) 0.073(3) Uani 1 1 d . . . . .
C18 C 0.4538(14) 0.1997(11) 0.1303(8) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.549417 0.174896 0.121271 0.086 Uiso 1 1 calc R U . . .
C19 C 0.3447(14) 0.1122(13) 0.0745(9) 0.088(4) Uani 1 1 d . . . . .
H19A H 0.349388 0.117618 0.008509 0.131 Uiso 1 1 calc R U . . .
H19B H 0.251055 0.136362 0.083430 0.131 Uiso 1 1 calc R U . . .
H19C H 0.364025 0.026592 0.096098 0.131 Uiso 1 1 calc R U . . .
C20 C 0.4964(15) 0.0770(12) 0.2730(9) 0.096(4) Uani 1 1 d . . . . .
H20A H 0.518382 0.088034 0.340541 0.144 Uiso 1 1 calc R U . . .
H20B H 0.580510 0.049694 0.250986 0.144 Uiso 1 1 calc R U . . .
H20C H 0.422827 0.014240 0.257177 0.144 Uiso 1 1 calc R U . . .
C21 C 0.2537(13) 0.4242(12) 0.4009(8) 0.078(3) Uani 1 1 d . . . . .
C22 C 0.3420(13) 0.3107(12) 0.4304(9) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.372312 0.274856 0.375217 0.093 Uiso 1 1 calc R U . . .
H22B H 0.283686 0.247743 0.454403 0.093 Uiso 1 1 calc R U . . .
C23 C 0.4719(14) 0.3371(12) 0.5051(9) 0.087(4) Uani 1 1 d D . . . .
H231 H 0.522441 0.258837 0.524715 0.131 Uiso 0.684(17) 1 calc R U P A 1
H232 H 0.444438 0.376043 0.560092 0.131 Uiso 0.684(17) 1 calc R U P A 1
H233 H 0.439913 0.337329 0.565247 0.131 Uiso 0.316(17) 1 calc R U P A 2
H234 H 0.533987 0.263997 0.506034 0.131 Uiso 0.316(17) 1 calc R U P A 2
C24 C 0.567(2) 0.427(2) 0.4610(16) 0.085(6) Uani 0.684(17) 1 d D . P A 1
H24A H 0.572796 0.396358 0.398186 0.102 Uiso 0.684(17) 1 calc R U P A 1
H24B H 0.521967 0.509982 0.453504 0.102 Uiso 0.684(17) 1 calc R U P A 1
C25 C 0.7159(19) 0.4432(19) 0.5158(15) 0.090(6) Uani 0.684(17) 1 d D . P A 1
H25A H 0.758738 0.518366 0.494054 0.107 Uiso 0.684(17) 1 calc R U P A 1
H25B H 0.713360 0.454173 0.582498 0.107 Uiso 0.684(17) 1 calc R U P A 1
C26 C 0.804(2) 0.330(2) 0.5031(14) 0.088(6) Uani 0.684(17) 1 d D . P A 1
H26A H 0.763777 0.256220 0.529405 0.106 Uiso 0.684(17) 1 calc R U P A 1
H26B H 0.899732 0.342101 0.539079 0.106 Uiso 0.684(17) 1 calc R U P A 1
C27 C 0.813(3) 0.301(2) 0.4010(19) 0.088(7) Uani 0.684(17) 1 d D . P A 1
H27A H 0.720933 0.270903 0.368509 0.106 Uiso 0.684(17) 1 calc R U P A 1
H27B H 0.832595 0.380138 0.370784 0.106 Uiso 0.684(17) 1 calc R U P A 1
C28 C 0.925(4) 0.206(2) 0.388(2) 0.104(9) Uani 0.684(17) 1 d D . P A 1
H28A H 0.906982 0.127990 0.419065 0.125 Uiso 0.684(17) 1 calc R U P A 1
H28B H 1.017465 0.237695 0.418268 0.125 Uiso 0.684(17) 1 calc R U P A 1
C29 C 0.929(3) 0.177(2) 0.2857(18) 0.124(9) Uani 0.684(17) 1 d D . P A 1
H29A H 0.841361 0.134187 0.257387 0.148 Uiso 0.684(17) 1 calc R U P A 1
H29B H 0.932581 0.256647 0.251907 0.148 Uiso 0.684(17) 1 calc R U P A 1
C30 C 1.054(3) 0.097(3) 0.273(2) 0.147(13) Uani 0.684(17) 1 d D . P A 1
H30A H 1.047795 0.077684 0.207461 0.221 Uiso 0.684(17) 1 calc R U P A 1
H30B H 1.052816 0.019292 0.308381 0.221 Uiso 0.684(17) 1 calc R U P A 1
H30C H 1.140997 0.141844 0.296602 0.221 Uiso 0.684(17) 1 calc R U P A 1
C24B C 0.565(5) 0.452(3) 0.505(5) 0.105(19) Uani 0.316(17) 1 d D . P A 2
H24C H 0.610634 0.474719 0.569206 0.126 Uiso 0.316(17) 1 calc R U P A 2
H24D H 0.511139 0.523437 0.475203 0.126 Uiso 0.316(17) 1 calc R U P A 2
C25B C 0.672(5) 0.405(4) 0.448(4) 0.101(15) Uani 0.316(17) 1 d D . P A 2
H25C H 0.621623 0.405656 0.383032 0.121 Uiso 0.316(17) 1 calc R U P A 2
H25D H 0.743076 0.471567 0.453152 0.121 Uiso 0.316(17) 1 calc R U P A 2
C26B C 0.755(6) 0.284(5) 0.459(4) 0.12(2) Uani 0.316(17) 1 d D . P A 2
H26C H 0.689806 0.213332 0.441159 0.140 Uiso 0.316(17) 1 calc R U P A 2
H26D H 0.798836 0.272637 0.525255 0.140 Uiso 0.316(17) 1 calc R U P A 2
C27B C 0.869(8) 0.280(6) 0.400(6) 0.13(3) Uani 0.316(17) 1 d D . P A 2
H27C H 0.951270 0.328173 0.431682 0.156 Uiso 0.316(17) 1 calc R U P A 2
H27D H 0.833518 0.321006 0.339494 0.156 Uiso 0.316(17) 1 calc R U P A 2
C28B C 0.915(8) 0.147(6) 0.383(5) 0.11(2) Uani 0.316(17) 1 d D . P A 2
H28C H 0.966697 0.112527 0.441834 0.134 Uiso 0.316(17) 1 calc R U P A 2
H28D H 0.830492 0.095433 0.362706 0.134 Uiso 0.316(17) 1 calc R U P A 2
C29B C 1.008(6) 0.139(7) 0.309(3) 0.124(9) Uani 0.316(17) 1 d D . P A 2
H29C H 1.076612 0.207309 0.319845 0.148 Uiso 0.316(17) 1 calc R U P A 2
H29D H 1.060788 0.059660 0.318551 0.148 Uiso 0.316(17) 1 calc R U P A 2
C30B C 0.931(7) 0.144(6) 0.208(3) 0.15(2) Uani 0.316(17) 1 d D . P A 2
H30D H 1.000074 0.146385 0.166667 0.221 Uiso 0.316(17) 1 calc R U P A 2
H30E H 0.873344 0.219343 0.197933 0.221 Uiso 0.316(17) 1 calc R U P A 2
H30F H 0.871716 0.070737 0.193376 0.221 Uiso 0.316(17) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C1 C2 105.0(8) . . ?
C7 C1 C13 110.6(8) . . ?
C2 C1 C13 116.5(8) . . ?
C7 C1 C6 109.7(9) . . ?
C2 C1 C6 109.8(8) . . ?
C13 C1 C6 105.2(7) . . ?
C21 O1 C2 118.5(8) . . ?
O1 C2 C3 112.0(8) . . ?
O1 C2 C1 108.5(7) . . ?
C3 C2 C1 116.3(8) . . ?
O2 C3 C4 103.2(8) . . ?
O2 C3 C2 111.0(7) . . ?
C4 C3 C2 112.4(9) . . ?
C12 O5 C11 61.0(6) . . ?
C3 C4 C8 118.7(9) . . ?
C3 C4 C5 96.4(8) . . ?
C8 C4 C5 120.3(9) . . ?
C15 C5 C4 98.6(9) . . ?
C15 C5 C6 108.7(8) . . ?
C4 C5 C6 113.8(9) . . ?
O4 C6 C11 111.8(8) . . ?
O4 C6 C5 109.2(8) . . ?
C11 C6 C5 108.1(8) . . ?
O4 C6 C1 109.1(8) . . ?
C11 C6 C1 104.8(7) . . ?
C5 C6 C1 113.8(9) . . ?
C17 O6 C13 108.9(8) . . ?
C18 O9 C20 113.6(8) . . ?
C4 C8 C10 109.5(9) . . ?
C4 C8 C9 109.4(9) . . ?
C10 C8 C9 109.1(9) . . ?
C15 O2 C3 105.6(8) . . ?
O5 C11 C12 59.2(6) . . ?
O5 C11 C6 110.8(8) . . ?
C12 C11 C6 109.5(8) . . ?
O5 C12 C11 59.7(6) . . ?
O5 C12 C13 112.9(9) . . ?
C11 C12 C13 110.8(8) . . ?
O6 C13 C12 106.2(7) . . ?
O6 C13 C14 103.8(8) . . ?
C12 C13 C14 110.4(9) . . ?
O6 C13 C1 107.4(8) . . ?
C12 C13 C1 104.5(8) . . ?
C14 C13 C1 123.6(8) . . ?
C13 C14 C16 103.7(8) . . ?
O3 C15 O2 119.9(10) . . ?
O3 C15 C5 128.9(11) . . ?
O2 C15 C5 111.2(10) . . ?
O8 C16 C17 106.7(9) . . ?
O8 C16 C18 110.6(9) . . ?
C17 C16 C18 111.4(10) . . ?
O8 C16 C14 109.0(9) . . ?
C17 C16 C14 102.6(9) . . ?
C18 C16 C14 115.9(9) . . ?
O7 C17 O6 118.4(12) . . ?
O7 C17 C16 129.9(11) . . ?
O6 C17 C16 111.6(10) . . ?
O9 C18 C19 110.8(10) . . ?
O9 C18 C16 105.6(8) . . ?
C19 C18 C16 112.0(10) . . ?
O10 C21 O1 122.5(11) . . ?
O10 C21 C22 126.8(11) . . ?
O1 C21 C22 110.6(11) . . ?
C21 C22 C23 113.7(11) . . ?
C24B C23 C22 124(3) . . ?
C22 C23 C24 107.0(12) . . ?
C25 C24 C23 115.4(17) . . ?
C26 C25 C24 110.1(19) . . ?
C25 C26 C27 114.3(18) . . ?
C28 C27 C26 115(2) . . ?
C27 C28 C29 114(2) . . ?
C30 C29 C28 113(3) . . ?
C23 C24B C25B 101(3) . . ?
C26B C25B C24B 128(4) . . ?
C25B C26B C27B 113(4) . . ?
C26B C27B C28B 112(4) . . ?
C29B C28B C27B 114(5) . . ?
C30B C29B C28B 116(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.546(14) . ?
C1 C2 1.552(12) . ?
C1 C13 1.581(13) . ?
C1 C6 1.611(14) . ?
O1 C21 1.359(12) . ?
O1 C2 1.443(11) . ?
C2 C3 1.527(14) . ?
O10 C21 1.176(13) . ?
C3 O2 1.484(11) . ?
C3 C4 1.508(14) . ?
O4 C6 1.415(13) . ?
O5 C12 1.457(13) . ?
O5 C11 1.465(12) . ?
C4 C8 1.520(15) . ?
C4 C5 1.555(14) . ?
C5 C15 1.500(15) . ?
C5 C6 1.565(14) . ?
O8 C16 1.426(12) . ?
O7 C17 1.226(13) . ?
C6 C11 1.524(12) . ?
O6 C17 1.380(13) . ?
O6 C13 1.484(11) . ?
O9 C18 1.443(12) . ?
O9 C20 1.447(14) . ?
C8 C10 1.527(14) . ?
C8 C9 1.538(15) . ?
O2 C15 1.340(13) . ?
O3 C15 1.228(12) . ?
C11 C12 1.484(14) . ?
C12 C13 1.528(14) . ?
C13 C14 1.534(14) . ?
C14 C16 1.535(14) . ?
C16 C17 1.493(17) . ?
C16 C18 1.522(16) . ?
C18 C19 1.519(17) . ?
C21 C22 1.494(16) . ?
C22 C23 1.520(16) . ?
C23 C24B 1.51(2) . ?
C23 C24 1.549(17) . ?
C24 C25 1.510(18) . ?
C25 C26 1.508(18) . ?
C26 C27 1.533(19) . ?
C27 C28 1.51(2) . ?
C28 C29 1.52(2) . ?
C29 C30 1.52(2) . ?
C24B C25B 1.52(2) . ?
C25B C26B 1.51(2) . ?
C26B C27B 1.52(2) . ?
C27B C28B 1.52(2) . ?
C28B C29B 1.52(2) . ?
C29B C30B 1.52(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4O O3 0.83 2.01 2.828(10) 169.3 2 yes
C4 H4 O7 0.99 2.56 3.379(14) 140.1 1_455 yes
O8 H8O O5 0.83 1.93 2.703(10) 154.0 2_645 yes
C12 H12 O8 0.99 2.42 3.022(13) 118.6 . yes
C14 H14A O3 0.98 2.55 3.358(13) 139.7 . yes
C14 H14B O1 0.98 2.21 2.907(12) 127.2 . yes
C22 H22A O9 0.98 2.52 3.500(14) 176.7 . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 O1 C2 C3 -97.5(10) . . . . ?
C21 O1 C2 C1 132.7(9) . . . . ?
C7 C1 C2 O1 -81.9(10) . . . . ?
C13 C1 C2 O1 40.9(11) . . . . ?
C6 C1 C2 O1 160.3(8) . . . . ?
C7 C1 C2 C3 150.8(8) . . . . ?
C13 C1 C2 C3 -86.5(10) . . . . ?
C6 C1 C2 C3 32.9(11) . . . . ?
O1 C2 C3 O2 -71.3(10) . . . . ?
C1 C2 C3 O2 54.4(11) . . . . ?
O1 C2 C3 C4 173.7(8) . . . . ?
C1 C2 C3 C4 -60.7(11) . . . . ?
O2 C3 C4 C8 -176.6(8) . . . . ?
C2 C3 C4 C8 -56.9(12) . . . . ?
O2 C3 C4 C5 -46.9(9) . . . . ?
C2 C3 C4 C5 72.8(9) . . . . ?
C3 C4 C5 C15 44.6(10) . . . . ?
C8 C4 C5 C15 173.2(10) . . . . ?
C3 C4 C5 C6 -70.2(10) . . . . ?
C8 C4 C5 C6 58.4(13) . . . . ?
C15 C5 C6 O4 -177.8(9) . . . . ?
C4 C5 C6 O4 -69.1(11) . . . . ?
C15 C5 C6 C11 60.4(12) . . . . ?
C4 C5 C6 C11 169.1(8) . . . . ?
C15 C5 C6 C1 -55.6(11) . . . . ?
C4 C5 C6 C1 53.1(11) . . . . ?
C7 C1 C6 O4 -22.2(10) . . . . ?
C2 C1 C6 O4 92.7(10) . . . . ?
C13 C1 C6 O4 -141.2(7) . . . . ?
C7 C1 C6 C11 97.7(9) . . . . ?
C2 C1 C6 C11 -147.4(8) . . . . ?
C13 C1 C6 C11 -21.3(10) . . . . ?
C7 C1 C6 C5 -144.4(8) . . . . ?
C2 C1 C6 C5 -29.5(10) . . . . ?
C13 C1 C6 C5 96.6(8) . . . . ?
C3 C4 C8 C10 -56.8(13) . . . . ?
C5 C4 C8 C10 -174.6(10) . . . . ?
C3 C4 C8 C9 -176.4(9) . . . . ?
C5 C4 C8 C9 65.9(13) . . . . ?
C4 C3 O2 C15 30.9(10) . . . . ?
C2 C3 O2 C15 -89.7(9) . . . . ?
C12 O5 C11 C6 100.9(9) . . . . ?
O4 C6 C11 O5 66.9(11) . . . . ?
C5 C6 C11 O5 -172.9(9) . . . . ?
C1 C6 C11 O5 -51.2(11) . . . . ?
O4 C6 C11 C12 130.4(9) . . . . ?
C5 C6 C11 C12 -109.4(10) . . . . ?
C1 C6 C11 C12 12.3(11) . . . . ?
C11 O5 C12 C13 -101.5(9) . . . . ?
C6 C11 C12 O5 -103.2(9) . . . . ?
O5 C11 C12 C13 105.1(9) . . . . ?
C6 C11 C12 C13 1.9(12) . . . . ?
C17 O6 C13 C12 -94.5(9) . . . . ?
C17 O6 C13 C14 21.9(10) . . . . ?
C17 O6 C13 C1 154.2(8) . . . . ?
O5 C12 C13 O6 -64.0(10) . . . . ?
C11 C12 C13 O6 -128.9(8) . . . . ?
O5 C12 C13 C14 -175.8(8) . . . . ?
C11 C12 C13 C14 119.3(10) . . . . ?
O5 C12 C13 C1 49.4(10) . . . . ?
C11 C12 C13 C1 -15.5(11) . . . . ?
C7 C1 C13 O6 16.3(10) . . . . ?
C2 C1 C13 O6 -103.4(9) . . . . ?
C6 C1 C13 O6 134.7(8) . . . . ?
C7 C1 C13 C12 -96.1(9) . . . . ?
C2 C1 C13 C12 144.1(9) . . . . ?
C6 C1 C13 C12 22.2(10) . . . . ?
C7 C1 C13 C14 136.8(10) . . . . ?
C2 C1 C13 C14 17.0(14) . . . . ?
C6 C1 C13 C14 -104.8(11) . . . . ?
O6 C13 C14 C16 -30.4(10) . . . . ?
C12 C13 C14 C16 83.0(10) . . . . ?
C1 C13 C14 C16 -152.5(9) . . . . ?
C3 O2 C15 O3 179.2(9) . . . . ?
C3 O2 C15 C5 0.2(11) . . . . ?
C4 C5 C15 O3 151.5(11) . . . . ?
C6 C5 C15 O3 -89.7(14) . . . . ?
C4 C5 C15 O2 -29.6(11) . . . . ?
C6 C5 C15 O2 89.2(10) . . . . ?
C13 C14 C16 O8 -85.3(10) . . . . ?
C13 C14 C16 C17 27.6(10) . . . . ?
C13 C14 C16 C18 149.2(9) . . . . ?
C13 O6 C17 O7 174.1(9) . . . . ?
C13 O6 C17 C16 -4.2(11) . . . . ?
O8 C16 C17 O7 -78.8(14) . . . . ?
C18 C16 C17 O7 42.0(16) . . . . ?
C14 C16 C17 O7 166.7(11) . . . . ?
O8 C16 C17 O6 99.3(10) . . . . ?
C18 C16 C17 O6 -139.9(9) . . . . ?
C14 C16 C17 O6 -15.3(11) . . . . ?
C20 O9 C18 C19 69.1(12) . . . . ?
C20 O9 C18 C16 -169.4(10) . . . . ?
O8 C16 C18 O9 177.7(8) . . . . ?
C17 C16 C18 O9 59.2(12) . . . . ?
C14 C16 C18 O9 -57.5(13) . . . . ?
O8 C16 C18 C19 -61.6(12) . . . . ?
C17 C16 C18 C19 179.9(10) . . . . ?
C14 C16 C18 C19 63.1(13) . . . . ?
C2 O1 C21 O10 1.1(17) . . . . ?
C2 O1 C21 C22 -179.0(9) . . . . ?
O10 C21 C22 C23 -57.3(19) . . . . ?
O1 C21 C22 C23 122.8(12) . . . . ?
C21 C22 C23 C24B -41(2) . . . . ?
C21 C22 C23 C24 -63.7(16) . . . . ?
C22 C23 C24 C25 -167.2(17) . . . . ?
C23 C24 C25 C26 76(2) . . . . ?
C24 C25 C26 C27 58(3) . . . . ?
C25 C26 C27 C28 167(2) . . . . ?
C26 C27 C28 C29 178(2) . . . . ?
C27 C28 C29 C30 172(2) . . . . ?
C22 C23 C24B C25B -89(4) . . . . ?
C23 C24B C25B C26B -48(8) . . . . ?
C24B C25B C26B C27B -170(7) . . . . ?
C25B C26B C27B C28B -159(6) . . . . ?
C26B C27B C28B C29B 169(6) . . . . ?
C27B C28B C29B C30B -79(9) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 162661227
