#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557895.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_1557895
loop_
_publ_author_name
'Su, Li-Hua'
'Geng, Chang-An'
'Li, Tian-Ze'
'Huang, Xiao-Yan'
'Ma, Yun-Bao'
'Zhang, Xue-Mei'
'Wu, Gang'
'Yang, Zhu-Liang'
'Chen, Ji-Jun'
_publ_section_title
;
 Spiroseoflosterol, a Rearranged Ergostane-Steroid from the Fruiting
 Bodies of Butyriboletus roseoflavus
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.9b01282
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C28 H48 O4'
_chemical_formula_weight         448.66
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.407(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.216(2)
_cell_length_b                   6.5755(3)
_cell_length_c                   9.0610(4)
_cell_measurement_reflns_used    4369
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      70.0137
_cell_measurement_theta_min      3.9281
_cell_volume                     2682.0(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1856
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33984
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         72.50
_diffrn_reflns_theta_min         3.93
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details
;

Flack x determined using 823 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0680
_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)+(0.0613P)²+1.3804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                3048
_reflns_number_total             5115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np9b01282_si_002.cif
_cod_data_source_block           jbc54
_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 
;
_cod_database_code               1557895
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 O4 0.72514(10) 1.1336(8) -0.0677(5) 0.0567(12) Uani d . . . 1 . .
H H47 0.718701 1.221291 -0.144954 0.085 Uiso d U . R 1 . .
H H48 0.746357 1.17044 -0.053674 0.085 Uiso d U . R 1 . .
O O1 0.71480(9) 0.7512(7) 0.0229(4) 0.0423(10) Uani d . . . 1 . .
H H45 0.716513 0.874501 0.000966 0.063 Uiso calc U . R 1 . .
O O2 0.66225(11) 0.1329(7) 0.5432(5) 0.0568(13) Uani d . . . 1 . .
O O3 0.70665(9) 0.4962(7) 0.7751(4) 0.0438(10) Uani d . . . 1 . .
H H46 0.709895 0.555777 0.856999 0.066 Uiso calc U . R 1 . .
C C1 0.69661(13) 0.7330(11) 0.1453(6) 0.0405(15) Uani d . . . 1 . .
H H1 0.680394 0.836638 0.132036 0.049 Uiso calc U . R 1 . .
C C2 0.68256(15) 0.5233(11) 0.1366(6) 0.0518(18) Uani d . . . 1 . .
H H44 0.698417 0.419831 0.134306 0.062 Uiso calc U . R 1 . .
H H43 0.669504 0.512073 0.042926 0.062 Uiso calc U . R 1 . .
C C3 0.66430(15) 0.4777(12) 0.2671(6) 0.0501(17) Uani d . . . 1 . .
H H42 0.64698 0.570284 0.263376 0.06 Uiso calc U . R 1 . .
H H3 0.656815 0.336257 0.259468 0.06 Uiso calc U . R 1 . .
C C4 0.68331(13) 0.5056(10) 0.4134(6) 0.0378(13) Uani d . . . 1 . .
C C5 0.66753(13) 0.4985(9) 0.5601(6) 0.0361(13) Uani d . . . 1 . .
C C6 0.66083(12) 0.2846(10) 0.6158(6) 0.0399(14) Uani d . . . 1 . .
C C7 0.64747(12) 0.2860(9) 0.7622(6) 0.0379(13) Uani d . . . 1 . .
H H10 0.659283 0.382658 0.829524 0.046 Uiso calc U . R 1 . .
C C8 0.61527(13) 0.3694(10) 0.7368(6) 0.0388(14) Uani d . . . 1 . .
C C9 0.60561(13) 0.3367(9) 0.8949(6) 0.0381(14) Uani d . . . 1 . .
H H14 0.616365 0.440482 0.960322 0.046 Uiso calc U . R 1 . .
C C10 0.57267(13) 0.3515(10) 0.9214(6) 0.0411(14) Uani d . . . 1 . .
H H15 0.561533 0.250943 0.854522 0.049 Uiso calc U . R 1 . .
C C11 0.56862(13) 0.2924(11) 1.0792(6) 0.0443(15) Uani d . . . 1 . .
H H16 0.576591 0.382845 1.154506 0.053 Uiso calc U . R 1 . .
C C12 0.55524(13) 0.1294(11) 1.1234(6) 0.0437(15) Uani d . . . 1 . .
H H27 0.546428 0.040439 1.049227 0.052 Uiso calc U . R 1 . .
C C13 0.55279(15) 0.0723(10) 1.2831(6) 0.0472(16) Uani d . . . 1 . .
H H20 0.564221 0.17722 1.344693 0.057 Uiso calc U . R 1 . .
C C14 0.52079(14) 0.0795(11) 1.3274(7) 0.0486(17) Uani d . . . 1 . .
H H24 0.521718 0.047878 1.435718 0.058 Uiso calc U . R 1 . .
C C15 0.50756(15) 0.2911(13) 1.3059(8) 0.065(2) Uani d . . . 1 . .
H H26 0.488543 0.296814 1.349434 0.098 Uiso calc U . R 1 . .
H H25 0.504357 0.321551 1.199709 0.098 Uiso calc U . R 1 . .
H H2 0.521243 0.391286 1.354604 0.098 Uiso calc U . R 1 . .
C C16 0.70953(14) 0.3522(11) 0.4274(7) 0.0500(16) Uani d . . . 1 . .
H H5 0.72478 0.396394 0.364353 0.075 Uiso calc U . R 1 . .
H H4 0.702284 0.217103 0.395916 0.075 Uiso calc U . R 1 . .
H H6 0.718083 0.346282 0.530804 0.075 Uiso calc U . R 1 . .
C C17 0.63640(13) 0.6047(10) 0.5473(6) 0.0407(14) Uani d . . . 1 . .
H H8 0.639253 0.750695 0.525856 0.049 Uiso calc U . R 1 . .
H H7 0.624183 0.545686 0.46146 0.049 Uiso calc U . R 1 . .
C C18 0.61887(14) 0.5879(10) 0.6846(6) 0.0424(15) Uani d . . . 1 . .
H H9 0.629216 0.667837 0.766445 0.051 Uiso calc U . R 1 . .
H H35 0.598937 0.648455 0.660976 0.051 Uiso calc U . R 1 . .
C C19 0.64501(15) 0.0877(11) 0.8450(7) 0.0521(17) Uani d . . . 1 . .
H H31 0.663661 0.05711 0.907212 0.062 Uiso calc U . R 1 . .
H H11 0.640401 -0.026514 0.775389 0.062 Uiso calc U . R 1 . .
C C20 0.61918(14) 0.1255(11) 0.9417(6) 0.0445(15) Uani d . . . 1 . .
H H12 0.626593 0.126358 1.048075 0.053 Uiso calc U . R 1 . .
H H13 0.603992 0.017383 0.925064 0.053 Uiso calc U . R 1 . .
C C21 0.56843(19) -0.1309(13) 1.3181(8) 0.071(2) Uani d . . . 1 . .
H H18 0.589453 -0.118811 1.301252 0.107 Uiso calc U . R 1 . .
H H17 0.559112 -0.236921 1.253409 0.107 Uiso calc U . R 1 . .
H H19 0.566736 -0.166938 1.421858 0.107 Uiso calc U . R 1 . .
C C22 0.49998(17) -0.0757(14) 1.2470(8) 0.068(2) Uani d . . . 1 . .
H H23 0.496703 -0.039759 1.141741 0.101 Uiso calc U . R 1 . .
H H22 0.480945 -0.075753 1.290482 0.101 Uiso calc U . R 1 . .
H H21 0.50894 -0.211316 1.257032 0.101 Uiso calc U . R 1 . .
C C23 0.55958(15) 0.5594(11) 0.8859(7) 0.0543(18) Uani d . . . 1 . .
H H29 0.57167 0.663201 0.940776 0.082 Uiso calc U . R 1 . .
H H30 0.539239 0.564603 0.914774 0.082 Uiso calc U . R 1 . .
H H28 0.559335 0.585195 0.779302 0.082 Uiso calc U . R 1 . .
C C24 0.59581(14) 0.2440(12) 0.6245(6) 0.0486(16) Uani d . . . 1 . .
H H34 0.604661 0.24218 0.529858 0.073 Uiso calc U . R 1 . .
H H32 0.575945 0.304523 0.610138 0.073 Uiso calc U . R 1 . .
H H33 0.594317 0.10457 0.661304 0.073 Uiso calc U . R 1 . .
C C25 0.68920(13) 0.6255(10) 0.6728(6) 0.0389(14) Uani d . . . 1 . .
H H41 0.677277 0.720948 0.729376 0.047 Uiso calc U . R 1 . .
C C26 0.70921(13) 0.7493(10) 0.5767(5) 0.0404(14) Uani d . . . 1 . .
H H36 0.709732 0.894142 0.606723 0.048 Uiso calc U . R 1 . .
H H40 0.729745 0.695339 0.586906 0.048 Uiso calc U . R 1 . .
C C27 0.69539(13) 0.7263(9) 0.4190(6) 0.0366(14) Uani d . . . 1 . .
H H39 0.677831 0.819322 0.406915 0.044 Uiso calc U . R 1 . .
C C28 0.71423(13) 0.7707(11) 0.2921(5) 0.0396(14) Uani d . . . 1 . .
H H38 0.72092 0.914135 0.297514 0.047 Uiso calc U . R 1 . .
H H37 0.732061 0.682598 0.301019 0.047 Uiso calc U . R 1 . .
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
H47 O4 H48 . . 100.1 ?
C1 O1 H45 . . 109.5 ?
C25 O3 H46 . . 109.5 ?
O1 C1 C28 . . 111.8(5) ?
O1 C1 C2 . . 107.5(5) ?
C28 C1 C2 . . 112.3(5) ?
O1 C1 H1 . . 108.3 ?
C28 C1 H1 . . 108.3 ?
C2 C1 H1 . . 108.3 ?
C1 C2 C3 . . 113.0(5) ?
C1 C2 H44 . . 109.0 ?
C3 C2 H44 . . 109.0 ?
C1 C2 H43 . . 109.0 ?
C3 C2 H43 . . 109.0 ?
H44 C2 H43 . . 107.8 ?
C4 C3 C2 . . 110.3(5) ?
C4 C3 H42 . . 109.6 ?
C2 C3 H42 . . 109.6 ?
C4 C3 H3 . . 109.6 ?
C2 C3 H3 . . 109.6 ?
H42 C3 H3 . . 108.1 ?
C3 C4 C27 . . 108.0(5) ?
C3 C4 C16 . . 110.9(5) ?
C27 C4 C16 . . 110.0(5) ?
C3 C4 C5 . . 118.1(5) ?
C27 C4 C5 . . 100.8(4) ?
C16 C4 C5 . . 108.4(5) ?
C6 C5 C17 . . 103.3(5) ?
C6 C5 C4 . . 115.2(5) ?
C17 C5 C4 . . 113.7(5) ?
C6 C5 C25 . . 113.6(5) ?
C17 C5 C25 . . 108.0(5) ?
C4 C5 C25 . . 103.1(5) ?
O2 C6 C7 . . 122.2(6) ?
O2 C6 C5 . . 124.0(5) ?
C7 C6 C5 . . 113.0(5) ?
C6 C7 C19 . . 119.0(5) ?
C6 C7 C8 . . 108.6(5) ?
C19 C7 C8 . . 105.4(5) ?
C6 C7 H10 . . 107.8 ?
C19 C7 H10 . . 107.8 ?
C8 C7 H10 . . 107.8 ?
C24 C8 C18 . . 112.0(5) ?
C24 C8 C9 . . 110.3(5) ?
C18 C8 C9 . . 117.7(5) ?
C24 C8 C7 . . 112.5(5) ?
C18 C8 C7 . . 104.6(5) ?
C9 C8 C7 . . 99.0(4) ?
C10 C9 C8 . . 119.9(5) ?
C10 C9 C20 . . 112.1(5) ?
C8 C9 C20 . . 103.7(5) ?
C10 C9 H14 . . 106.8 ?
C8 C9 H14 . . 106.8 ?
C20 C9 H14 . . 106.8 ?
C11 C10 C23 . . 110.7(5) ?
C11 C10 C9 . . 109.8(5) ?
C23 C10 C9 . . 113.0(5) ?
C11 C10 H15 . . 107.7 ?
C23 C10 H15 . . 107.7 ?
C9 C10 H15 . . 107.7 ?
C12 C11 C10 . . 126.9(6) ?
C12 C11 H16 . . 116.6 ?
C10 C11 H16 . . 116.6 ?
C11 C12 C13 . . 125.0(6) ?
C11 C12 H27 . . 117.5 ?
C13 C12 H27 . . 117.5 ?
C12 C13 C21 . . 109.9(5) ?
C12 C13 C14 . . 113.5(5) ?
C21 C13 C14 . . 113.6(6) ?
C12 C13 H20 . . 106.4 ?
C21 C13 H20 . . 106.4 ?
C14 C13 H20 . . 106.4 ?
C15 C14 C22 . . 109.5(6) ?
C15 C14 C13 . . 111.3(6) ?
C22 C14 C13 . . 114.0(6) ?
C15 C14 H24 . . 107.2 ?
C22 C14 H24 . . 107.2 ?
C13 C14 H24 . . 107.2 ?
C14 C15 H26 . . 109.5 ?
C14 C15 H25 . . 109.5 ?
H26 C15 H25 . . 109.5 ?
C14 C15 H2 . . 109.5 ?
H26 C15 H2 . . 109.5 ?
H25 C15 H2 . . 109.5 ?
C4 C16 H5 . . 109.5 ?
C4 C16 H4 . . 109.5 ?
H5 C16 H4 . . 109.5 ?
C4 C16 H6 . . 109.5 ?
H5 C16 H6 . . 109.5 ?
H4 C16 H6 . . 109.5 ?
C18 C17 C5 . . 115.8(5) ?
C18 C17 H8 . . 108.3 ?
C5 C17 H8 . . 108.3 ?
C18 C17 H7 . . 108.3 ?
C5 C17 H7 . . 108.3 ?
H8 C17 H7 . . 107.4 ?
C8 C18 C17 . . 113.3(5) ?
C8 C18 H9 . . 108.9 ?
C17 C18 H9 . . 108.9 ?
C8 C18 H35 . . 108.9 ?
C17 C18 H35 . . 108.9 ?
H9 C18 H35 . . 107.7 ?
C7 C19 C20 . . 103.7(5) ?
C7 C19 H31 . . 111.0 ?
C20 C19 H31 . . 111.0 ?
C7 C19 H11 . . 111.0 ?
C20 C19 H11 . . 111.0 ?
H31 C19 H11 . . 109.0 ?
C19 C20 C9 . . 106.7(5) ?
C19 C20 H12 . . 110.4 ?
C9 C20 H12 . . 110.4 ?
C19 C20 H13 . . 110.4 ?
C9 C20 H13 . . 110.4 ?
H12 C20 H13 . . 108.6 ?
C13 C21 H18 . . 109.5 ?
C13 C21 H17 . . 109.5 ?
H18 C21 H17 . . 109.5 ?
C13 C21 H19 . . 109.5 ?
H18 C21 H19 . . 109.5 ?
H17 C21 H19 . . 109.5 ?
C14 C22 H23 . . 109.5 ?
C14 C22 H22 . . 109.5 ?
H23 C22 H22 . . 109.5 ?
C14 C22 H21 . . 109.5 ?
H23 C22 H21 . . 109.5 ?
H22 C22 H21 . . 109.5 ?
C10 C23 H29 . . 109.5 ?
C10 C23 H30 . . 109.5 ?
H29 C23 H30 . . 109.5 ?
C10 C23 H28 . . 109.5 ?
H29 C23 H28 . . 109.5 ?
H30 C23 H28 . . 109.5 ?
C8 C24 H34 . . 109.5 ?
C8 C24 H32 . . 109.5 ?
H34 C24 H32 . . 109.5 ?
C8 C24 H33 . . 109.5 ?
H34 C24 H33 . . 109.5 ?
H32 C24 H33 . . 109.5 ?
O3 C25 C26 . . 111.1(5) ?
O3 C25 C5 . . 111.9(5) ?
C26 C25 C5 . . 105.9(4) ?
O3 C25 H41 . . 109.3 ?
C26 C25 H41 . . 109.3 ?
C5 C25 H41 . . 109.3 ?
C27 C26 C25 . . 105.5(5) ?
C27 C26 H36 . . 110.6 ?
C25 C26 H36 . . 110.6 ?
C27 C26 H40 . . 110.6 ?
C25 C26 H40 . . 110.6 ?
H36 C26 H40 . . 108.8 ?
C26 C27 C28 . . 118.9(5) ?
C26 C27 C4 . . 103.7(5) ?
C28 C27 C4 . . 112.1(5) ?
C26 C27 H39 . . 107.2 ?
C28 C27 H39 . . 107.2 ?
C4 C27 H39 . . 107.2 ?
C1 C28 C27 . . 110.4(5) ?
C1 C28 H38 . . 109.6 ?
C27 C28 H38 . . 109.6 ?
C1 C28 H37 . . 109.6 ?
C27 C28 H37 . . 109.6 ?
H38 C28 H37 . . 108.1 ?
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
O4 H47 . 0.9322 ?
O4 H48 . 0.9859 ?
O1 C1 . 1.447(6) ?
O1 H45 . 0.84 ?
O2 C6 . 1.200(7) ?
O3 C25 . 1.437(6) ?
O3 H46 . 0.84 ?
C1 C28 . 1.505(7) ?
C1 C2 . 1.517(9) ?
C1 H1 . 1.0 ?
C2 C3 . 1.534(8) ?
C2 H44 . 0.99 ?
C2 H43 . 0.99 ?
C3 C4 . 1.522(8) ?
C3 H42 . 0.99 ?
C3 H3 . 0.99 ?
C4 C27 . 1.550(8) ?
C4 C16 . 1.553(9) ?
C4 C5 . 1.568(8) ?
C5 C6 . 1.534(9) ?
C5 C17 . 1.566(8) ?
C5 C25 . 1.585(8) ?
C6 C7 . 1.509(8) ?
C7 C19 . 1.514(9) ?
C7 C8 . 1.553(8) ?
C7 H10 . 1.0 ?
C8 C24 . 1.523(8) ?
C8 C18 . 1.526(9) ?
C8 C9 . 1.551(8) ?
C9 C10 . 1.534(8) ?
C9 C20 . 1.561(9) ?
C9 H14 . 1.0 ?
C10 C11 . 1.510(8) ?
C10 C23 . 1.512(9) ?
C10 H15 . 1.0 ?
C11 C12 . 1.312(9) ?
C11 H16 . 0.95 ?
C12 C13 . 1.509(8) ?
C12 H27 . 0.95 ?
C13 C21 . 1.531(10) ?
C13 C14 . 1.538(9) ?
C13 H20 . 1.0 ?
C14 C15 . 1.519(11) ?
C14 C22 . 1.526(10) ?
C14 H24 . 1.0 ?
C15 H26 . 0.98 ?
C15 H25 . 0.98 ?
C15 H2 . 0.98 ?
C16 H5 . 0.98 ?
C16 H4 . 0.98 ?
C16 H6 . 0.98 ?
C17 C18 . 1.541(8) ?
C17 H8 . 0.99 ?
C17 H7 . 0.99 ?
C18 H9 . 0.99 ?
C18 H35 . 0.99 ?
C19 C20 . 1.545(8) ?
C19 H31 . 0.99 ?
C19 H11 . 0.99 ?
C20 H12 . 0.99 ?
C20 H13 . 0.99 ?
C21 H18 . 0.98 ?
C21 H17 . 0.98 ?
C21 H19 . 0.98 ?
C22 H23 . 0.98 ?
C22 H22 . 0.98 ?
C22 H21 . 0.98 ?
C23 H29 . 0.98 ?
C23 H30 . 0.98 ?
C23 H28 . 0.98 ?
C24 H34 . 0.98 ?
C24 H32 . 0.98 ?
C24 H33 . 0.98 ?
C25 C26 . 1.545(8) ?
C25 H41 . 1.0 ?
C26 C27 . 1.513(7) ?
C26 H36 . 0.99 ?
C26 H40 . 0.99 ?
C27 C28 . 1.522(7) ?
C27 H39 . 1.0 ?
C28 H38 . 0.99 ?
C28 H37 . 0.99 ?
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
O4 H47 O3 1_564 0.93 2.00 2.862(6) 152.2 ?
O4 H48 O1 4_655 0.99 1.83 2.816(6) 177.0 ?
O1 H45 O4 . 0.84 1.87 2.699(7) 170.4 ?
O3 H46 O1 1_556 0.84 1.97 2.799(6) 167.0 ?
C7 H10 O3 . 1.00 2.36 3.004(7) 121.0 ?
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
O1 C1 C2 C3 . . . . 175.9(5) ?
C28 C1 C2 C3 . . . . 52.5(7) ?
C1 C2 C3 C4 . . . . -55.4(8) ?
C2 C3 C4 C27 . . . . 57.5(7) ?
C2 C3 C4 C16 . . . . -63.1(7) ?
C2 C3 C4 C5 . . . . 170.9(6) ?
C3 C4 C5 C6 . . . . 80.1(7) ?
C27 C4 C5 C6 . . . . -162.6(5) ?
C16 C4 C5 C6 . . . . -47.1(7) ?
C3 C4 C5 C17 . . . . -38.8(8) ?
C27 C4 C5 C17 . . . . 78.5(6) ?
C16 C4 C5 C17 . . . . -166.0(5) ?
C3 C4 C5 C25 . . . . -155.5(6) ?
C27 C4 C5 C25 . . . . -38.2(5) ?
C16 C4 C5 C25 . . . . 77.3(6) ?
C17 C5 C6 O2 . . . . 111.5(6) ?
C4 C5 C6 O2 . . . . -13.0(8) ?
C25 C5 C6 O2 . . . . -131.7(6) ?
C17 C5 C6 C7 . . . . -59.2(6) ?
C4 C5 C6 C7 . . . . 176.3(5) ?
C25 C5 C6 C7 . . . . 57.6(6) ?
O2 C6 C7 C19 . . . . 20.5(9) ?
C5 C6 C7 C19 . . . . -168.6(5) ?
O2 C6 C7 C8 . . . . -100.1(7) ?
C5 C6 C7 C8 . . . . 70.8(6) ?
C6 C7 C8 C24 . . . . 58.4(7) ?
C19 C7 C8 C24 . . . . -70.2(6) ?
C6 C7 C8 C18 . . . . -63.4(6) ?
C19 C7 C8 C18 . . . . 168.0(5) ?
C6 C7 C8 C9 . . . . 174.8(5) ?
C19 C7 C8 C9 . . . . 46.2(6) ?
C24 C8 C9 C10 . . . . -48.3(8) ?
C18 C8 C9 C10 . . . . 81.8(7) ?
C7 C8 C9 C10 . . . . -166.3(5) ?
C24 C8 C9 C20 . . . . 77.7(6) ?
C18 C8 C9 C20 . . . . -152.2(5) ?
C7 C8 C9 C20 . . . . -40.4(5) ?
C8 C9 C10 C11 . . . . 174.1(5) ?
C20 C9 C10 C11 . . . . 52.2(7) ?
C8 C9 C10 C23 . . . . -61.8(7) ?
C20 C9 C10 C23 . . . . 176.3(5) ?
C23 C10 C11 C12 . . . . 123.1(7) ?
C9 C10 C11 C12 . . . . -111.4(7) ?
C10 C11 C12 C13 . . . . 177.4(6) ?
C11 C12 C13 C21 . . . . -118.2(8) ?
C11 C12 C13 C14 . . . . 113.3(7) ?
C12 C13 C14 C15 . . . . -59.6(8) ?
C21 C13 C14 C15 . . . . 173.8(6) ?
C12 C13 C14 C22 . . . . 64.8(8) ?
C21 C13 C14 C22 . . . . -61.7(8) ?
C6 C5 C17 C18 . . . . 50.0(6) ?
C4 C5 C17 C18 . . . . 175.5(5) ?
C25 C5 C17 C18 . . . . -70.7(7) ?
C24 C8 C18 C17 . . . . -66.5(7) ?
C9 C8 C18 C17 . . . . 164.2(5) ?
C7 C8 C18 C17 . . . . 55.6(6) ?
C5 C17 C18 C8 . . . . -53.3(7) ?
C6 C7 C19 C20 . . . . -155.2(5) ?
C8 C7 C19 C20 . . . . -33.1(6) ?
C7 C19 C20 C9 . . . . 6.6(7) ?
C10 C9 C20 C19 . . . . 152.6(5) ?
C8 C9 C20 C19 . . . . 21.9(6) ?
C6 C5 C25 O3 . . . . 21.7(7) ?
C17 C5 C25 O3 . . . . 135.7(5) ?
C4 C5 C25 O3 . . . . -103.7(5) ?
C6 C5 C25 C26 . . . . 142.9(5) ?
C17 C5 C25 C26 . . . . -103.1(5) ?
C4 C5 C25 C26 . . . . 17.5(6) ?
O3 C25 C26 C27 . . . . 132.4(5) ?
C5 C25 C26 C27 . . . . 10.8(6) ?
C25 C26 C27 C28 . . . . -160.7(5) ?
C25 C26 C27 C4 . . . . -35.5(6) ?
C3 C4 C27 C26 . . . . 170.5(5) ?
C16 C4 C27 C26 . . . . -68.3(6) ?
C5 C4 C27 C26 . . . . 46.0(5) ?
C3 C4 C27 C28 . . . . -60.0(6) ?
C16 C4 C27 C28 . . . . 61.2(6) ?
C5 C4 C27 C28 . . . . 175.6(5) ?
O1 C1 C28 C27 . . . . -173.4(5) ?
C2 C1 C28 C27 . . . . -52.4(7) ?
C26 C27 C28 C1 . . . . 178.4(6) ?
C4 C27 C28 C1 . . . . 57.3(7) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306319
