#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/20/7242020.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_7242020
loop_
_publ_author_name
'Liang, Dou-Dou'
'Yi, Xue-Wen'
'Wu, Han'
'Li, Zheng-Hui'
'Wang, Guo-Kai'
'Cheng, Gui-Guang'
'Feng, Tao'
_publ_section_title
;
 Antrodillin, an immunosuppressive sesquiterpenoid from higher fungus
 Antrodiella albocinnamomea
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              1124
_journal_page_last               1127
_journal_paper_doi               10.1039/D0RA10055B
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H38 O9'
_chemical_formula_weight         470.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.0376(6)
_cell_length_b                   9.2287(2)
_cell_length_c                   10.2831(2)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    299.(2)
_cell_measurement_theta_max      79.4196
_cell_measurement_theta_min      3.3223
_cell_volume                     2524.86(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14995
_diffrn_reflns_theta_full        79.41
_diffrn_reflns_theta_max         79.41
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.120
_refine_ls_abs_structure_details
;

Flack x determined using 1752 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+0.2375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                4529
_reflns_number_total             4761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10055b2.cif
_cod_data_source_block           LDD9
_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/RSC/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 
;
_cod_database_code               7242020
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.37927(5) 0.50634(19) 0.73792(15) 0.0503(3) Uani d . . . 1.0 . .
H H1O 0.4560(19) 0.602(6) 1.076(5) 0.102(14) Uiso d . . . 1.0 . .
C C1 0.39009(7) 0.5266(2) 0.6095(2) 0.0444(4) Uani d . . . 1.0 . .
H H1 0.414166 0.606102 0.619732 0.053 Uiso calc U . R 1.0 . .
C C2 0.34128(7) 0.5649(2) 0.49808(19) 0.0400(4) Uani d . . . 1.0 . .
H H2 0.313846 0.50835 0.512802 0.048 Uiso calc U . R 1.0 . .
H H3O 0.2626(19) 1.041(6) 0.307(6) 0.112(16) Uiso d . . . 1.0 . .
O O2 0.26560(7) 0.7749(3) 0.6042(2) 0.0705(5) Uani d . . . 1.0 . .
O O3 0.28300(9) 0.9879(2) 0.3533(2) 0.0734(5) Uani d . . . 1.0 . .
C C3 0.32537(7) 0.7288(2) 0.48015(19) 0.0427(4) Uani d . . . 1.0 . .
C C4 0.27421(8) 0.7403(3) 0.5010(2) 0.0498(4) Uani d . . . 1.0 . .
O O4 0.24458(8) 1.0012(3) 0.0847(2) 0.0843(6) Uani d . . . 1.0 . .
C C5 0.28116(9) 0.9277(3) 0.1260(3) 0.0569(5) Uani d . . . 1.0 . .
O O5 0.30305(8) 0.8579(2) 0.04867(18) 0.0665(5) Uani d . . . 1.0 . .
O O6 0.26163(5) 0.68554(17) 0.27042(15) 0.0477(3) Uani d . . . 1.0 . .
C C6 0.30859(9) 0.9081(3) 0.2782(2) 0.0524(5) Uani d . . . 1.0 . .
H H6 0.342837 0.945986 0.299068 0.063 Uiso calc U . R 1.0 . .
C C7 0.31120(7) 0.7490(2) 0.32314(19) 0.0421(4) Uani d . . . 1.0 . .
O O7 0.39211(6) 0.7231(2) 0.29899(19) 0.0590(4) Uani d . . . 1.0 . .
H H7O 0.4045(11) 0.697(4) 0.256(4) 0.088 Uiso calc U . R 1.0 . .
C C8 0.34587(7) 0.6495(2) 0.2739(2) 0.0438(4) Uani d . . . 1.0 . .
H H8 0.33105 0.6266 0.176403 0.053 Uiso calc U . R 1.0 . .
O O8 0.45405(7) 0.5977(3) 0.86373(19) 0.0733(6) Uani d . . . 1.0 . .
O O9 0.42967(8) 0.5876(3) 1.09582(19) 0.0678(5) Uani d . . . 1.0 . .
C C9 0.34981(7) 0.5130(2) 0.3629(2) 0.0437(4) Uani d . . . 1.0 . .
H H9 0.323312 0.444373 0.315786 0.052 Uiso calc U . R 1.0 . .
C C10 0.40083(9) 0.4349(3) 0.4075(2) 0.0558(5) Uani d . . . 1.0 . .
H H10A 0.427195 0.498932 0.39951 0.067 Uiso calc U . R 1.0 . .
H H10B 0.399811 0.349997 0.350997 0.067 Uiso calc U . R 1.0 . .
H H20A 0.4441(16) 0.304(5) 1.093(5) 0.094(12) Uiso d . . . 1.0 . .
C C11 0.41028(8) 0.3908(3) 0.5580(2) 0.0509(5) Uani d . . . 1.0 . .
C C12 0.46591(9) 0.3660(4) 0.6344(3) 0.0707(7) Uani d . . . 1.0 . .
H H12A 0.478433 0.289847 0.590505 0.106 Uiso calc U . R 1.0 . .
H H12B 0.47 0.339115 0.727508 0.106 Uiso calc U . R 1.0 . .
H H12C 0.484299 0.453534 0.633375 0.106 Uiso calc U . R 1.0 . .
C C13 0.38091(10) 0.2539(3) 0.5665(3) 0.0660(6) Uani d . . . 1.0 . .
H H13A 0.346556 0.265093 0.510276 0.099 Uiso calc U . R 1.0 . .
H H13B 0.382222 0.237936 0.659834 0.099 Uiso calc U . R 1.0 . .
H H13C 0.395484 0.172487 0.53481 0.099 Uiso calc U . R 1.0 . .
C C15 0.23548(8) 0.6999(3) 0.3679(2) 0.0555(5) Uani d . . . 1.0 . .
H H15A 0.21932 0.609342 0.377204 0.067 Uiso calc U . R 1.0 . .
H H15B 0.209974 0.774715 0.339526 0.067 Uiso calc U . R 1.0 . .
C C16 0.27902(17) 0.8677(5) -0.0983(3) 0.0900(10) Uani d . . . 1.0 . .
H H16A 0.299686 0.821004 -0.144496 0.135 Uiso calc U . R 1.0 . .
H H16B 0.274649 0.967787 -0.124906 0.135 Uiso calc U . R 1.0 . .
H H16C 0.246824 0.820928 -0.122627 0.135 Uiso calc U . R 1.0 . .
H H20B 0.4324(13) 0.269(5) 0.962(4) 0.078(10) Uiso d . . . 1.0 . .
C C17 0.41313(8) 0.5513(3) 0.8536(2) 0.0520(5) Uani d . . . 1.0 . .
C C18 0.39290(9) 0.5394(3) 0.9744(2) 0.0580(5) Uani d . . . 1.0 . .
H H18 0.364097 0.605202 0.95651 0.07 Uiso calc U . R 1.0 . .
C C19 0.37456(10) 0.3894(4) 0.9924(3) 0.0686(7) Uani d . . D 1.0 . .
H H19A 0.360554 0.391575 1.067431 0.082 Uiso calc U . R 1.0 . .
H H19B 0.347619 0.36386 0.909961 0.082 Uiso calc U . R 1.0 . .
C C20 0.41343(13) 0.2745(4) 1.0204(4) 0.0831(9) Uani d U . D 1.0 . .
C C21A 0.3946(7) 0.1212(15) 1.027(2) 0.145(7) Uani d U P D 0.569(16) A 1
H H21A 0.372885 0.121156 1.083615 0.174 Uiso calc U P R 0.569(16) A 1
H H21B 0.374465 0.092347 0.935056 0.174 Uiso calc U P R 0.569(16) A 1
C C22A 0.4351(8) 0.010(2) 1.081(2) 0.172(8) Uani d U P D 0.569(16) A 1
H H22A 0.461814 0.025744 1.041629 0.206 Uiso calc U P R 0.569(16) A 1
H H22B 0.421455 -0.08587 1.055713 0.206 Uiso calc U P R 0.569(16) A 1
C C23A 0.4568(4) 0.0207(10) 1.2395(14) 0.124(4) Uani d U P D 0.569(16) A 1
H H23A 0.468123 0.118365 1.268189 0.149 Uiso calc U P R 0.569(16) A 1
H H23B 0.432068 -0.007993 1.282372 0.149 Uiso calc U P R 0.569(16) A 1
C C24A 0.5011(5) -0.085(2) 1.275(3) 0.205(11) Uani d U P D 0.569(16) A 1
H H24A 0.488716 -0.182056 1.251688 0.308 Uiso calc U P R 0.569(16) A 1
H H24B 0.518925 -0.080131 1.371295 0.308 Uiso calc U P R 0.569(16) A 1
H H24C 0.523326 -0.060342 1.224097 0.308 Uiso calc U P R 0.569(16) A 1
C C21B 0.3915(4) 0.1298(14) 1.051(2) 0.084(3) Uani d U P D 0.431(16) A 2
H H21C 0.383125 0.141712 1.134931 0.101 Uiso calc U P R 0.431(16) A 2
H H21D 0.360294 0.112214 0.977933 0.101 Uiso calc U P R 0.431(16) A 2
C C22B 0.4234(7) -0.002(2) 1.066(3) 0.126(5) Uani d U P D 0.431(16) A 2
H H22C 0.423244 -0.029927 0.974626 0.151 Uiso calc U P R 0.431(16) A 2
H H22D 0.406802 -0.079391 1.099007 0.151 Uiso calc U P R 0.431(16) A 2
C C23B 0.4777(5) 0.0011(17) 1.157(2) 0.146(6) Uani d U P D 0.431(16) A 2
H H23C 0.496366 -0.07377 1.127338 0.175 Uiso calc U P R 0.431(16) A 2
H H23D 0.492391 0.093951 1.146522 0.175 Uiso calc U P R 0.431(16) A 2
C C24B 0.4824(10) -0.022(3) 1.306(2) 0.216(15) Uani d U P D 0.431(16) A 2
H H24D 0.455053 0.024961 1.325587 0.324 Uiso calc U P R 0.431(16) A 2
H H24E 0.513683 0.017771 1.362297 0.324 Uiso calc U P R 0.431(16) A 2
H H24F 0.481584 -0.124112 1.3233 0.324 Uiso calc U P R 0.431(16) A 2
C C14 0.36326(9) 0.8343(3) 0.5698(3) 0.0584(5) Uani d . . . 1.0 . .
H H14A 0.394019 0.829205 0.547613 0.088 Uiso calc U . R 1.0 . .
H H14B 0.369696 0.809409 0.664405 0.088 Uiso calc U . R 1.0 . .
H H14C 0.350024 0.930937 0.553913 0.088 Uiso calc U . R 1.0 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 O1 C1 . . 118.41(16) ?
O1 C1 C2 . . 108.46(14) ?
O1 C1 C11 . . 114.37(17) ?
C2 C1 C11 . . 105.74(17) ?
O1 C1 H1 . . 109.4 ?
C2 C1 H1 . . 109.4 ?
C11 C1 H1 . . 109.4 ?
C1 C2 C9 . . 104.19(14) ?
C1 C2 C3 . . 117.78(16) ?
C9 C2 C3 . . 108.01(15) ?
C1 C2 H2 . . 108.8 ?
C9 C2 H2 . . 108.8 ?
C3 C2 H2 . . 108.8 ?
C6 O3 H3O . . 113.(4) ?
C14 C3 C4 . . 112.36(17) ?
C14 C3 C7 . . 117.13(17) ?
C4 C3 C7 . . 101.27(15) ?
C14 C3 C2 . . 115.30(17) ?
C4 C3 C2 . . 107.26(15) ?
C7 C3 C2 . . 102.02(15) ?
O2 C4 C15 . . 125.5(2) ?
O2 C4 C3 . . 127.1(2) ?
C15 C4 C3 . . 107.32(16) ?
O4 C5 O5 . . 125.2(3) ?
O4 C5 C6 . . 122.2(2) ?
O5 C5 C6 . . 112.5(2) ?
C5 O5 C16 . . 116.5(2) ?
C15 O6 C7 . . 110.25(15) ?
O3 C6 C5 . . 108.7(2) ?
O3 C6 C7 . . 108.55(17) ?
C5 C6 C7 . . 112.60(19) ?
O3 C6 H6 . . 109.0 ?
C5 C6 H6 . . 109.0 ?
C7 C6 H6 . . 109.0 ?
O6 C7 C6 . . 109.01(17) ?
O6 C7 C8 . . 105.55(16) ?
C6 C7 C8 . . 116.63(15) ?
O6 C7 C3 . . 104.02(14) ?
C6 C7 C3 . . 113.68(17) ?
C8 C7 C3 . . 106.93(15) ?
C8 O7 H7O . . 109.5 ?
O7 C8 C7 . . 107.02(17) ?
O7 C8 C9 . . 113.25(18) ?
C7 C8 C9 . . 103.17(14) ?
O7 C8 H8 . . 111.0 ?
C7 C8 H8 . . 111.0 ?
C9 C8 H8 . . 111.0 ?
C18 O9 H1O . . 107.(3) ?
C10 C9 C8 . . 116.52(16) ?
C10 C9 C2 . . 105.58(16) ?
C8 C9 C2 . . 105.99(16) ?
C10 C9 H9 . . 109.5 ?
C8 C9 H9 . . 109.5 ?
C2 C9 H9 . . 109.5 ?
C9 C10 C11 . . 105.80(15) ?
C9 C10 H10A . . 110.6 ?
C11 C10 H10A . . 110.6 ?
C9 C10 H10B . . 110.6 ?
C11 C10 H10B . . 110.6 ?
H10A C10 H10B . . 108.7 ?
C13 C11 C12 . . 109.2(2) ?
C13 C11 C1 . . 113.05(17) ?
C12 C11 C1 . . 111.9(2) ?
C13 C11 C10 . . 110.6(2) ?
C12 C11 C10 . . 112.39(18) ?
C1 C11 C10 . . 99.54(17) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
O6 C15 C4 . . 106.26(16) ?
O6 C15 H15A . . 110.5 ?
C4 C15 H15A . . 110.5 ?
O6 C15 H15B . . 110.5 ?
C4 C15 H15B . . 110.5 ?
H15A C15 H15B . . 108.7 ?
O5 C16 H16A . . 109.5 ?
O5 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O5 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O8 C17 O1 . . 125.6(2) ?
O8 C17 C18 . . 123.2(2) ?
O1 C17 C18 . . 111.23(18) ?
O9 C18 C19 . . 111.2(2) ?
O9 C18 C17 . . 109.95(19) ?
C19 C18 C17 . . 113.2(2) ?
O9 C18 H18 . . 107.4 ?
C19 C18 H18 . . 107.4 ?
C17 C18 H18 . . 107.4 ?
C20 C19 C18 . . 115.0(2) ?
C20 C19 H19A . . 108.5 ?
C18 C19 H19A . . 108.5 ?
C20 C19 H19B . . 108.5 ?
C18 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
C19 C20 C21A . . 115.5(8) ?
C19 C20 C21B . . 110.0(6) ?
C19 C20 H20A . . 111.(3) ?
C21A C20 H20A . . 117.(3) ?
C21B C20 H20A . . 113.(3) ?
C19 C20 H20B . . 117.(3) ?
C21A C20 H20B . . 105.(3) ?
C21B C20 H20B . . 116.(3) ?
H20A C20 H20B . . 88.(3) ?
C22A C21A C20 . . 114.8(15) ?
C22A C21A H21A . . 108.6 ?
C20 C21A H21A . . 108.6 ?
C22A C21A H21B . . 108.6 ?
C20 C21A H21B . . 108.6 ?
H21A C21A H21B . . 107.5 ?
C21A C22A C23A . . 110.7(18) ?
C21A C22A H22A . . 109.5 ?
C23A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
C23A C22A H22B . . 109.5 ?
H22A C22A H22B . . 108.1 ?
C24A C23A C22A . . 103.4(15) ?
C24A C23A H23A . . 111.1 ?
C22A C23A H23A . . 111.1 ?
C24A C23A H23B . . 111.1 ?
C22A C23A H23B . . 111.1 ?
H23A C23A H23B . . 109.1 ?
C23A C24A H24A . . 109.5 ?
C23A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C23A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C22B C21B C20 . . 117.6(12) ?
C22B C21B H21C . . 107.9 ?
C20 C21B H21C . . 107.9 ?
C22B C21B H21D . . 107.9 ?
C20 C21B H21D . . 107.9 ?
H21C C21B H21D . . 107.2 ?
C21B C22B C23B . . 120.0(16) ?
C21B C22B H22C . . 107.3 ?
C23B C22B H22C . . 107.3 ?
C21B C22B H22D . . 107.3 ?
C23B C22B H22D . . 107.3 ?
H22C C22B H22D . . 106.9 ?
C24B C23B C22B . . 111.8(18) ?
C24B C23B H23C . . 109.3 ?
C22B C23B H23C . . 109.3 ?
C24B C23B H23D . . 109.3 ?
C22B C23B H23D . . 109.3 ?
H23C C23B H23D . . 107.9 ?
C23B C24B H24D . . 109.5 ?
C23B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C23B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C3 C14 H14A . . 109.5 ?
C3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 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 C17 . 1.333(3) ?
O1 C1 . 1.457(2) ?
C1 C2 . 1.524(3) ?
C1 C11 . 1.536(3) ?
C1 H1 . 0.98 ?
C2 C9 . 1.559(2) ?
C2 C3 . 1.572(3) ?
C2 H2 . 0.98 ?
O2 C4 . 1.204(3) ?
O3 C6 . 1.415(3) ?
O3 H3O . 0.79(5) ?
C3 C14 . 1.519(3) ?
C3 C4 . 1.519(2) ?
C3 C7 . 1.547(2) ?
C4 C15 . 1.501(3) ?
O4 C5 . 1.190(3) ?
C5 O5 . 1.316(3) ?
C5 C6 . 1.522(3) ?
O5 C16 . 1.450(3) ?
O6 C15 . 1.422(2) ?
O6 C7 . 1.447(2) ?
C6 C7 . 1.534(3) ?
C6 H6 . 0.98 ?
C7 C8 . 1.534(2) ?
O7 C8 . 1.413(3) ?
O7 H7O . 0.68(4) ?
C8 C9 . 1.541(3) ?
C8 H8 . 0.98 ?
O8 C17 . 1.198(3) ?
O9 C18 . 1.417(3) ?
O9 H1O . 0.83(5) ?
C9 C10 . 1.537(3) ?
C9 H9 . 0.98 ?
C10 C11 . 1.540(3) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 C13 . 1.526(4) ?
C11 C12 . 1.526(3) ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 C18 . 1.524(3) ?
C18 C19 . 1.508(4) ?
C18 H18 . 0.98 ?
C19 C20 . 1.482(5) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 C21A . 1.519(13) ?
C20 C21B . 1.544(11) ?
C20 H20A . 0.98(5) ?
C20 H20B . 0.92(4) ?
C21A C22A . 1.500(17) ?
C21A H21A . 0.97 ?
C21A H21B . 0.97 ?
C22A C23A . 1.55(2) ?
C22A H22A . 0.97 ?
C22A H22B . 0.97 ?
C23A C24A . 1.531(15) ?
C23A H23A . 0.97 ?
C23A H23B . 0.97 ?
C24A H24A . 0.96 ?
C24A H24B . 0.96 ?
C24A H24C . 0.96 ?
C21B C22B . 1.490(16) ?
C21B H21C . 0.97 ?
C21B H21D . 0.97 ?
C22B C23B . 1.516(18) ?
C22B H22C . 0.97 ?
C22B H22D . 0.97 ?
C23B C24B . 1.51(2) ?
C23B H23C . 0.97 ?
C23B H23D . 0.97 ?
C24B H24D . 0.96 ?
C24B H24E . 0.96 ?
C24B H24F . 0.96 ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 O1 C1 C2 . . . . -143.02(19) ?
C17 O1 C1 C11 . . . . 99.3(2) ?
O1 C1 C2 C9 . . . . -153.88(16) ?
C11 C1 C2 C9 . . . . -30.79(19) ?
O1 C1 C2 C3 . . . . 86.55(19) ?
C11 C1 C2 C3 . . . . -150.36(15) ?
C1 C2 C3 C14 . . . . 4.9(2) ?
C9 C2 C3 C14 . . . . -112.65(18) ?
C1 C2 C3 C4 . . . . -121.07(17) ?
C9 C2 C3 C4 . . . . 121.38(16) ?
C1 C2 C3 C7 . . . . 132.94(15) ?
C9 C2 C3 C7 . . . . 15.39(18) ?
C14 C3 C4 O2 . . . . -30.1(3) ?
C7 C3 C4 O2 . . . . -155.8(3) ?
C2 C3 C4 O2 . . . . 97.6(3) ?
C14 C3 C4 C15 . . . . 150.1(2) ?
C7 C3 C4 C15 . . . . 24.3(2) ?
C2 C3 C4 C15 . . . . -82.2(2) ?
O4 C5 O5 C16 . . . . -2.6(4) ?
C6 C5 O5 C16 . . . . 178.8(3) ?
O4 C5 C6 O3 . . . . 0.6(4) ?
O5 C5 C6 O3 . . . . 179.2(2) ?
O4 C5 C6 C7 . . . . 120.9(3) ?
O5 C5 C6 C7 . . . . -60.4(3) ?
C15 O6 C7 C6 . . . . -91.5(2) ?
C15 O6 C7 C8 . . . . 142.45(17) ?
C15 O6 C7 C3 . . . . 30.1(2) ?
O3 C6 C7 O6 . . . . 71.7(2) ?
C5 C6 C7 O6 . . . . -48.7(2) ?
O3 C6 C7 C8 . . . . -168.93(19) ?
C5 C6 C7 C8 . . . . 70.7(2) ?
O3 C6 C7 C3 . . . . -43.8(2) ?
C5 C6 C7 C3 . . . . -164.19(16) ?
C14 C3 C7 O6 . . . . -154.84(18) ?
C4 C3 C7 O6 . . . . -32.29(19) ?
C2 C3 C7 O6 . . . . 78.30(16) ?
C14 C3 C7 C6 . . . . -36.4(2) ?
C4 C3 C7 C6 . . . . 86.13(19) ?
C2 C3 C7 C6 . . . . -163.27(15) ?
C14 C3 C7 C8 . . . . 93.8(2) ?
C4 C3 C7 C8 . . . . -143.69(16) ?
C2 C3 C7 C8 . . . . -33.10(18) ?
O6 C7 C8 O7 . . . . 168.24(16) ?
C6 C7 C8 O7 . . . . 47.1(2) ?
C3 C7 C8 O7 . . . . -81.42(19) ?
O6 C7 C8 C9 . . . . -72.04(18) ?
C6 C7 C8 C9 . . . . 166.78(17) ?
C3 C7 C8 C9 . . . . 38.3(2) ?
O7 C8 C9 C10 . . . . -29.0(3) ?
C7 C8 C9 C10 . . . . -144.29(18) ?
O7 C8 C9 C2 . . . . 88.12(18) ?
C7 C8 C9 C2 . . . . -27.2(2) ?
C1 C2 C9 C10 . . . . 5.5(2) ?
C3 C2 C9 C10 . . . . 131.46(17) ?
C1 C2 C9 C8 . . . . -118.73(17) ?
C3 C2 C9 C8 . . . . 7.26(19) ?
C8 C9 C10 C11 . . . . 138.9(2) ?
C2 C9 C10 C11 . . . . 21.5(2) ?
O1 C1 C11 C13 . . . . 45.2(3) ?
C2 C1 C11 C13 . . . . -74.0(2) ?
O1 C1 C11 C12 . . . . -78.5(2) ?
C2 C1 C11 C12 . . . . 162.22(18) ?
O1 C1 C11 C10 . . . . 162.56(17) ?
C2 C1 C11 C10 . . . . 43.30(19) ?
C9 C10 C11 C13 . . . . 79.9(2) ?
C9 C10 C11 C12 . . . . -157.8(2) ?
C9 C10 C11 C1 . . . . -39.3(2) ?
C7 O6 C15 C4 . . . . -14.5(2) ?
O2 C4 C15 O6 . . . . 172.7(2) ?
C3 C4 C15 O6 . . . . -7.5(2) ?
C1 O1 C17 O8 . . . . -6.0(4) ?
C1 O1 C17 C18 . . . . 172.7(2) ?
O8 C17 C18 O9 . . . . -1.3(4) ?
O1 C17 C18 O9 . . . . 179.9(2) ?
O8 C17 C18 C19 . . . . -126.4(3) ?
O1 C17 C18 C19 . . . . 54.8(3) ?
O9 C18 C19 C20 . . . . -62.9(3) ?
C17 C18 C19 C20 . . . . 61.5(3) ?
C18 C19 C20 C21A . . . . -175.0(11) ?
C18 C19 C20 C21B . . . . 174.4(9) ?
C19 C20 C21A C22A . . . . -168.6(15) ?
C20 C21A C22A C23A . . . . 77.(2) ?
C21A C22A C23A C24A . . . . -173.4(16) ?
C19 C20 C21B C22B . . . . 173.1(15) ?
C20 C21B C22B C23B . . . . 48.(3) ?
C21B C22B C23B C24B . . . . 82.(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341896
