#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:29:55 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157495.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_7157495
loop_
_publ_author_name
'Zou, Chun-Xin'
'Hou, Zi-Lin'
'Bai, Ming'
'Guo, Rui'
'Lin, Bin'
'Wang, Xiao-Bo'
'Huang, Xiao-Xiao'
'Song, Shao-Jiang'
_publ_section_title
;
 Highly modified steroids from Inonotus obliquus.
;
_journal_issue                   20
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3908
_journal_page_last               3916
_journal_paper_doi               10.1039/d0ob00474j
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C22 H32 O4'
_chemical_formula_weight         360.47
_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
_audit_update_record
;
2020-01-03 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.567(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5521(12)
_cell_length_b                   6.6052(6)
_cell_length_c                   12.9824(12)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    210.(2)
_cell_measurement_theta_max      57.1258
_cell_measurement_theta_min      3.2311
_cell_volume                     986.58(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      210.(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 VENTURE PHOTON II'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_type           ' Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13515
_diffrn_reflns_theta_full        57.13
_diffrn_reflns_theta_max         57.13
_diffrn_reflns_theta_min         3.23
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.132
_refine_ls_abs_structure_details
;

Flack x determined using 1696 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                3886
_reflns_number_total             4004
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00474j2.cif
_cod_data_source_block           SYYK_HSB8
_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 

 Adding full bibliography for 7157495.cif.
;
_cod_database_code               7157495
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.49763(13) 0.6676(2) -0.05105(10) 0.0460(3) Uani d U . . 1.0 . .
O O2 0.9277(11) 0.352(3) 0.9058(8) 0.088(3) Uani d U P . 0.59(4) A 1
O O2A 0.892(2) 0.312(2) 0.874(2) 0.092(5) Uani d U P . 0.41(4) A 2
O O3 1.03958(11) 0.3619(2) 0.54564(12) 0.0526(3) Uani d U . . 1.0 . .
O O4 0.58261(12) 0.5282(2) 0.55340(10) 0.0461(3) Uani d U . . 1.0 . .
C C1 0.8066(4) 0.6279(7) 0.8526(3) 0.1014(12) Uani d U . . 1.0 . .
H H14 0.778704 0.57589 0.907172 0.152 Uiso calc U . R 1.0 . .
H H13 0.741274 0.650026 0.78151 0.152 Uiso calc U . R 1.0 . .
H H1 0.847012 0.754898 0.879473 0.152 Uiso calc U . R 1.0 . .
C C2 0.88698(16) 0.4803(4) 0.83697(17) 0.0507(5) Uani d U . . 1.0 . .
C C3 0.93195(13) 0.5285(3) 0.74699(13) 0.0379(4) Uani d U . . 1.0 . .
H H12 0.885125 0.642421 0.701808 0.045 Uiso calc U . R 1.0 . .
C C4 0.93051(12) 0.3591(3) 0.66430(13) 0.0359(3) Uani d U . . 1.0 . .
C C5 0.81242(13) 0.3285(3) 0.56566(14) 0.0378(3) Uani d U . . 1.0 . .
H H16 0.819261 0.216165 0.519393 0.045 Uiso calc U . R 1.0 . .
H H17 0.755249 0.289185 0.595815 0.045 Uiso calc U . R 1.0 . .
C C6 0.76659(13) 0.5137(3) 0.49059(13) 0.0380(4) Uani d U . . 1.0 . .
H H5 0.818824 0.54446 0.453246 0.046 Uiso calc U . R 1.0 . .
H H4 0.766912 0.630229 0.537404 0.046 Uiso calc U . R 1.0 . .
C C7 0.64320(12) 0.4828(2) 0.40120(12) 0.0295(3) Uani d U . . 1.0 . .
H H3 0.638735 0.342264 0.373203 0.035 Uiso calc U . R 1.0 . .
C C8 0.61035(12) 0.6261(2) 0.29731(12) 0.0280(3) Uani d U . . 1.0 . .
C C9 0.48255(11) 0.5842(2) 0.21610(12) 0.0284(3) Uani d U . . 1.0 . .
H H23 0.477627 0.439596 0.194703 0.034 Uiso calc U . R 1.0 . .
C C10 0.44505(12) 0.7091(3) 0.10642(11) 0.0330(3) Uani d U . . 1.0 . .
H H22 0.447266 0.853323 0.127856 0.04 Uiso calc U . R 1.0 . .
C C11 0.32070(15) 0.6638(4) 0.02455(13) 0.0464(4) Uani d U . . 1.0 . .
H H21 0.307219 0.72162 -0.04831 0.07 Uiso calc U . R 1.0 . .
H H20 0.266727 0.722691 0.052651 0.07 Uiso calc U . R 1.0 . .
H H2 0.309121 0.51849 0.017256 0.07 Uiso calc U . R 1.0 . .
C C12 0.52929(14) 0.6849(3) 0.05024(12) 0.0362(3) Uani d U . . 1.0 . .
C C13 0.65627(15) 0.6932(3) 0.12574(13) 0.0424(4) Uani d U . . 1.0 . .
H H32 0.678884 0.834699 0.144995 0.051 Uiso calc U . R 1.0 . .
H H31 0.701244 0.640666 0.084844 0.051 Uiso calc U . R 1.0 . .
C C14 0.68713(12) 0.5717(3) 0.23420(13) 0.0368(4) Uani d U . . 1.0 . .
H H30 0.768654 0.596789 0.283483 0.044 Uiso calc U . R 1.0 . .
H H29 0.678714 0.427028 0.216013 0.044 Uiso calc U . R 1.0 . .
C C15 0.97283(17) 0.1510(3) 0.71944(18) 0.0506(4) Uani d U . . 1.0 . .
H H6 0.916259 0.095482 0.745218 0.076 Uiso calc U . R 1.0 . .
H H7 1.046896 0.166834 0.782845 0.076 Uiso calc U . R 1.0 . .
H H8 0.98195 0.059912 0.664923 0.076 Uiso calc U . R 1.0 . .
C C16 1.02454(12) 0.4313(3) 0.62487(14) 0.0373(3) Uani d U . . 1.0 . .
C C17 1.09584(13) 0.5972(3) 0.70094(15) 0.0433(4) Uani d U . . 1.0 . .
H H9 1.079074 0.72788 0.661984 0.052 Uiso calc U . R 1.0 . .
H H10 1.179056 0.568609 0.726188 0.052 Uiso calc U . R 1.0 . .
C C18 1.06018(14) 0.5992(3) 0.79994(14) 0.0439(4) Uani d U . . 1.0 . .
H H11 1.066667 0.735458 0.831707 0.053 Uiso calc U . R 1.0 . .
H H15 1.108 0.5058 0.858997 0.053 Uiso calc U . R 1.0 . .
C C19 0.55444(13) 0.5011(3) 0.45377(13) 0.0342(3) Uani d U . . 1.0 . .
C C20 0.42919(14) 0.4801(3) 0.37486(15) 0.0430(4) Uani d U . . 1.0 . .
H H25 0.379735 0.51422 0.41469 0.052 Uiso calc U . R 1.0 . .
H H24 0.413587 0.339042 0.349907 0.052 Uiso calc U . R 1.0 . .
C C21 0.39871(12) 0.6167(3) 0.27312(12) 0.0342(3) Uani d U . . 1.0 . .
H H18 0.402006 0.758391 0.296551 0.041 Uiso calc U . R 1.0 . .
H H19 0.319206 0.58793 0.219577 0.041 Uiso calc U . R 1.0 . .
C C22 0.62931(13) 0.8479(2) 0.33738(12) 0.0339(3) Uani d U . . 1.0 . .
H H27 0.710988 0.86979 0.383763 0.051 Uiso calc U . R 1.0 . .
H H26 0.58368 0.876379 0.380882 0.051 Uiso calc U . R 1.0 . .
H H28 0.605191 0.937212 0.272727 0.051 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 0.0137 0.0067 '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 0.0389 0.0241 '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
C2 C1 H14 . . 109.5 ?
C2 C1 H13 . . 109.5 ?
H14 C1 H13 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H14 C1 H1 . . 109.5 ?
H13 C1 H1 . . 109.5 ?
O2 C2 C1 . . 118.7(6) ?
O2A C2 C1 . . 118.9(7) ?
O2 C2 C3 . . 123.1(5) ?
O2A C2 C3 . . 121.7(7) ?
C1 C2 C3 . . 116.9(2) ?
C2 C3 C4 . . 118.50(16) ?
C2 C3 C18 . . 111.19(14) ?
C4 C3 C18 . . 104.36(13) ?
C2 C3 H12 . . 107.4 ?
C4 C3 H12 . . 107.4 ?
C18 C3 H12 . . 107.4 ?
C5 C4 C16 . . 112.11(13) ?
C5 C4 C15 . . 107.97(14) ?
C16 C4 C15 . . 105.26(14) ?
C5 C4 C3 . . 114.41(13) ?
C16 C4 C3 . . 102.07(13) ?
C15 C4 C3 . . 114.61(14) ?
C6 C5 C4 . . 114.78(13) ?
C6 C5 H16 . . 108.6 ?
C4 C5 H16 . . 108.6 ?
C6 C5 H17 . . 108.6 ?
C4 C5 H17 . . 108.6 ?
H16 C5 H17 . . 107.5 ?
C5 C6 C7 . . 112.69(13) ?
C5 C6 H5 . . 109.1 ?
C7 C6 H5 . . 109.1 ?
C5 C6 H4 . . 109.1 ?
C7 C6 H4 . . 109.1 ?
H5 C6 H4 . . 107.8 ?
C19 C7 C6 . . 110.37(12) ?
C19 C7 C8 . . 110.49(12) ?
C6 C7 C8 . . 114.26(11) ?
C19 C7 H3 . . 107.1 ?
C6 C7 H3 . . 107.1 ?
C8 C7 H3 . . 107.1 ?
C14 C8 C22 . . 110.92(12) ?
C14 C8 C9 . . 107.13(11) ?
C22 C8 C9 . . 112.13(12) ?
C14 C8 C7 . . 108.27(12) ?
C22 C8 C7 . . 109.44(11) ?
C9 C8 C7 . . 108.84(11) ?
C21 C9 C10 . . 110.91(11) ?
C21 C9 C8 . . 111.83(11) ?
C10 C9 C8 . . 112.45(11) ?
C21 C9 H23 . . 107.1 ?
C10 C9 H23 . . 107.1 ?
C8 C9 H23 . . 107.1 ?
C12 C10 C11 . . 111.15(12) ?
C12 C10 C9 . . 111.92(12) ?
C11 C10 C9 . . 112.77(13) ?
C12 C10 H22 . . 106.9 ?
C11 C10 H22 . . 106.9 ?
C9 C10 H22 . . 106.9 ?
C10 C11 H21 . . 109.5 ?
C10 C11 H20 . . 109.5 ?
H21 C11 H20 . . 109.5 ?
C10 C11 H2 . . 109.5 ?
H21 C11 H2 . . 109.5 ?
H20 C11 H2 . . 109.5 ?
O1 C12 C13 . . 120.76(15) ?
O1 C12 C10 . . 122.74(15) ?
C13 C12 C10 . . 116.44(12) ?
C12 C13 C14 . . 113.20(13) ?
C12 C13 H32 . . 108.9 ?
C14 C13 H32 . . 108.9 ?
C12 C13 H31 . . 108.9 ?
C14 C13 H31 . . 108.9 ?
H32 C13 H31 . . 107.8 ?
C13 C14 C8 . . 112.73(13) ?
C13 C14 H30 . . 109.0 ?
C8 C14 H30 . . 109.0 ?
C13 C14 H29 . . 109.0 ?
C8 C14 H29 . . 109.0 ?
H30 C14 H29 . . 107.8 ?
C4 C15 H6 . . 109.5 ?
C4 C15 H7 . . 109.5 ?
H6 C15 H7 . . 109.5 ?
C4 C15 H8 . . 109.5 ?
H6 C15 H8 . . 109.5 ?
H7 C15 H8 . . 109.5 ?
O3 C16 C17 . . 125.45(16) ?
O3 C16 C4 . . 124.59(17) ?
C17 C16 C4 . . 109.95(14) ?
C16 C17 C18 . . 105.18(14) ?
C16 C17 H9 . . 110.7 ?
C18 C17 H9 . . 110.7 ?
C16 C17 H10 . . 110.7 ?
C18 C17 H10 . . 110.7 ?
H9 C17 H10 . . 108.8 ?
C17 C18 C3 . . 103.14(13) ?
C17 C18 H11 . . 111.1 ?
C3 C18 H11 . . 111.1 ?
C17 C18 H15 . . 111.1 ?
C3 C18 H15 . . 111.1 ?
H11 C18 H15 . . 109.1 ?
O4 C19 C20 . . 121.48(14) ?
O4 C19 C7 . . 122.41(14) ?
C20 C19 C7 . . 116.10(13) ?
C19 C20 C21 . . 111.72(13) ?
C19 C20 H25 . . 109.3 ?
C21 C20 H25 . . 109.3 ?
C19 C20 H24 . . 109.3 ?
C21 C20 H24 . . 109.3 ?
H25 C20 H24 . . 107.9 ?
C20 C21 C9 . . 110.88(12) ?
C20 C21 H18 . . 109.5 ?
C9 C21 H18 . . 109.5 ?
C20 C21 H19 . . 109.5 ?
C9 C21 H19 . . 109.5 ?
H18 C21 H19 . . 108.1 ?
C8 C22 H27 . . 109.5 ?
C8 C22 H26 . . 109.5 ?
H27 C22 H26 . . 109.5 ?
C8 C22 H28 . . 109.5 ?
H27 C22 H28 . . 109.5 ?
H26 C22 H28 . . 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 C12 . 1.2175(18) ?
O2 C2 . 1.191(9) ?
O2A C2 . 1.201(15) ?
O3 C16 . 1.208(2) ?
O4 C19 . 1.210(2) ?
C1 C2 . 1.474(4) ?
C1 H14 . 0.97 ?
C1 H13 . 0.97 ?
C1 H1 . 0.97 ?
C2 C3 . 1.520(3) ?
C3 C4 . 1.546(2) ?
C3 C18 . 1.548(2) ?
C3 H12 . 0.99 ?
C4 C5 . 1.5362(19) ?
C4 C16 . 1.538(2) ?
C4 C15 . 1.542(2) ?
C5 C6 . 1.526(2) ?
C5 H16 . 0.98 ?
C5 H17 . 0.98 ?
C6 C7 . 1.5330(18) ?
C6 H5 . 0.98 ?
C6 H4 . 0.98 ?
C7 C19 . 1.5264(19) ?
C7 C8 . 1.5622(19) ?
C7 H3 . 0.99 ?
C8 C14 . 1.5363(19) ?
C8 C22 . 1.541(2) ?
C8 C9 . 1.5520(17) ?
C9 C21 . 1.5246(19) ?
C9 C10 . 1.547(2) ?
C9 H23 . 0.99 ?
C10 C12 . 1.514(2) ?
C10 C11 . 1.526(2) ?
C10 H22 . 0.99 ?
C11 H21 . 0.97 ?
C11 H20 . 0.97 ?
C11 H2 . 0.97 ?
C12 C13 . 1.502(2) ?
C13 C14 . 1.530(2) ?
C13 H32 . 0.98 ?
C13 H31 . 0.98 ?
C14 H30 . 0.98 ?
C14 H29 . 0.98 ?
C15 H6 . 0.97 ?
C15 H7 . 0.97 ?
C15 H8 . 0.97 ?
C16 C17 . 1.507(3) ?
C17 C18 . 1.521(3) ?
C17 H9 . 0.98 ?
C17 H10 . 0.98 ?
C18 H11 . 0.98 ?
C18 H15 . 0.98 ?
C19 C20 . 1.501(2) ?
C20 C21 . 1.517(2) ?
C20 H25 . 0.98 ?
C20 H24 . 0.98 ?
C21 H18 . 0.98 ?
C21 H19 . 0.98 ?
C22 H27 . 0.97 ?
C22 H26 . 0.97 ?
C22 H28 . 0.97 ?
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
O2 C2 C3 C4 . . . . 59.5(11) ?
O2A C2 C3 C4 . . . . 28.3(19) ?
C1 C2 C3 C4 . . . . -133.6(3) ?
O2 C2 C3 C18 . . . . -61.4(11) ?
O2A C2 C3 C18 . . . . -92.5(19) ?
C1 C2 C3 C18 . . . . 105.6(3) ?
C2 C3 C4 C5 . . . . 81.72(19) ?
C18 C3 C4 C5 . . . . -153.97(14) ?
C2 C3 C4 C16 . . . . -156.96(14) ?
C18 C3 C4 C16 . . . . -32.66(16) ?
C2 C3 C4 C15 . . . . -43.8(2) ?
C18 C3 C4 C15 . . . . 80.54(17) ?
C16 C4 C5 C6 . . . . -55.6(2) ?
C15 C4 C5 C6 . . . . -171.07(15) ?
C3 C4 C5 C6 . . . . 60.03(19) ?
C4 C5 C6 C7 . . . . -173.93(14) ?
C5 C6 C7 C19 . . . . 76.63(18) ?
C5 C6 C7 C8 . . . . -158.14(13) ?
C19 C7 C8 C14 . . . . -168.92(13) ?
C6 C7 C8 C14 . . . . 65.91(17) ?
C19 C7 C8 C22 . . . . 70.06(14) ?
C6 C7 C8 C22 . . . . -55.11(16) ?
C19 C7 C8 C9 . . . . -52.80(15) ?
C6 C7 C8 C9 . . . . -177.97(13) ?
C14 C8 C9 C21 . . . . 175.36(12) ?
C22 C8 C9 C21 . . . . -62.72(15) ?
C7 C8 C9 C21 . . . . 58.51(16) ?
C14 C8 C9 C10 . . . . -59.07(16) ?
C22 C8 C9 C10 . . . . 62.84(15) ?
C7 C8 C9 C10 . . . . -175.93(12) ?
C21 C9 C10 C12 . . . . 178.06(12) ?
C8 C9 C10 C12 . . . . 52.00(17) ?
C21 C9 C10 C11 . . . . -55.74(17) ?
C8 C9 C10 C11 . . . . 178.20(13) ?
C11 C10 C12 O1 . . . . 12.0(2) ?
C9 C10 C12 O1 . . . . 139.12(16) ?
C11 C10 C12 C13 . . . . -170.76(16) ?
C9 C10 C12 C13 . . . . -43.7(2) ?
O1 C12 C13 C14 . . . . -139.05(17) ?
C10 C12 C13 C14 . . . . 43.7(2) ?
C12 C13 C14 C8 . . . . -51.8(2) ?
C22 C8 C14 C13 . . . . -64.00(17) ?
C9 C8 C14 C13 . . . . 58.68(17) ?
C7 C8 C14 C13 . . . . 175.90(13) ?
C5 C4 C16 O3 . . . . -44.3(2) ?
C15 C4 C16 O3 . . . . 72.8(2) ?
C3 C4 C16 O3 . . . . -167.17(17) ?
C5 C4 C16 C17 . . . . 136.89(15) ?
C15 C4 C16 C17 . . . . -105.98(16) ?
C3 C4 C16 C17 . . . . 14.00(16) ?
O3 C16 C17 C18 . . . . -168.41(17) ?
C4 C16 C17 C18 . . . . 10.40(18) ?
C16 C17 C18 C3 . . . . -30.53(18) ?
C2 C3 C18 C17 . . . . 168.76(16) ?
C4 C3 C18 C17 . . . . 39.89(17) ?
C6 C7 C19 O4 . . . . -2.7(2) ?
C8 C7 C19 O4 . . . . -130.07(17) ?
C6 C7 C19 C20 . . . . 178.29(14) ?
C8 C7 C19 C20 . . . . 50.95(19) ?
O4 C19 C20 C21 . . . . 130.42(18) ?
C7 C19 C20 C21 . . . . -50.6(2) ?
C19 C20 C21 C9 . . . . 52.75(19) ?
C10 C9 C21 C20 . . . . 174.89(13) ?
C8 C9 C21 C20 . . . . -58.71(17) ?
