#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/47/2224779.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_2224779
loop_
_publ_author_name
'Fun, Hoong-Kun'
'Quah, Ching Kheng'
'Chantrapromma, Suchada'
_publ_section_title
;
 Redetermination and absolute configuration of 6-hydroxysalvinolone
;
_journal_coeditor_code           SJ2711
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o146
_journal_page_last               o147
_journal_paper_doi               10.1107/S1600536809053197
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H26 O4'
_chemical_formula_moiety         'C20 H26 O4'
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.41
_chemical_name_common
;
6-hydroxysalvinolone
;
_chemical_name_systematic
;5,6,10-trihydroxy-7-isopropyl-1,1,4a-trimethyl-2,3,4,4a-tetrahydrophenanthren-
9(1H)-one
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.49080(10)
_cell_length_b                   13.1684(2)
_cell_length_c                   13.8105(2)
_cell_measurement_reflns_used    2622
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.50
_cell_measurement_theta_min      5.66
_cell_volume                     1726.02(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6410
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         5.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.8346
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983), 1609 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2581
_reflns_number_total             2622
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2711.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224779
_cod_database_fobs_code          2224779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.26498(14) 0.14479(8) 0.64508(8) 0.0226(3) Uani d . 1 . .
H H1O1 0.266(3) 0.2024(19) 0.6146(17) 0.045(6) Uiso d . 1 . .
O O2 0.25865(15) 0.33763(7) 0.66855(7) 0.0248(3) Uani d . 1 . .
O O3 0.24268(12) 0.46642(8) 1.11130(7) 0.0158(2) Uani d . 1 . .
H H1O3 0.247(3) 0.530(2) 1.1204(17) 0.048(6) Uiso d . 1 . .
O O4 0.25736(13) 0.27211(7) 1.09810(8) 0.0182(3) Uani d . 1 . .
H H1O4 0.257(3) 0.3146(19) 1.1402(19) 0.049(7) Uiso d . 1 . .
C C1 0.14780(17) 0.11004(11) 0.98596(11) 0.0173(3) Uani d . 1 . .
H H1A 0.188(2) 0.1027(15) 1.0541(15) 0.028(5) Uiso d . 1 . .
H H1B 0.068(2) 0.1522(15) 0.9886(15) 0.026(5) Uiso d . 1 . .
C C2 0.09572(16) 0.00499(11) 0.95493(11) 0.0183(3) Uani d . 1 . .
H H2A 0.065(2) -0.0370(17) 1.0113(16) 0.034(5) Uiso d . 1 . .
H H2B 0.013(2) 0.0121(13) 0.9127(14) 0.023(4) Uiso d . 1 . .
C C3 0.20793(16) -0.05336(11) 0.89923(11) 0.0161(3) Uani d . 1 . .
H H3A 0.1764(18) -0.1257(14) 0.8862(12) 0.016(4) Uiso d . 1 . .
H H3B 0.291(2) -0.0611(15) 0.9379(15) 0.026(5) Uiso d . 1 . .
C C4 0.24229(18) -0.00042(10) 0.80241(10) 0.0157(3) Uani d . 1 . .
C C5 0.24927(16) 0.11556(10) 0.81588(11) 0.0134(3) Uani d . 1 . .
C C6 0.25717(17) 0.17835(11) 0.73906(10) 0.0166(3) Uani d . 1 . .
C C7 0.25656(17) 0.28940(11) 0.74620(10) 0.0165(3) Uani d . 1 . .
C C8 0.25203(16) 0.33638(10) 0.84151(10) 0.0137(3) Uani d . 1 . .
C C9 0.25196(14) 0.27429(10) 0.92394(10) 0.0125(3) Uani d . 1 . .
C C10 0.26072(15) 0.15823(10) 0.91813(10) 0.0134(3) Uani d . 1 . .
C C11 0.25250(15) 0.32477(11) 1.01271(10) 0.0128(3) Uani d . 1 . .
C C12 0.24735(15) 0.43145(11) 1.01817(9) 0.0127(3) Uani d . 1 . .
C C13 0.24955(15) 0.49239(10) 0.93545(10) 0.0134(3) Uani d . 1 . .
C C14 0.25173(16) 0.44233(10) 0.84755(10) 0.0144(3) Uani d . 1 . .
H H14A 0.257(2) 0.4837(13) 0.7891(12) 0.017(4) Uiso d . 1 . .
C C15 0.24936(17) 0.60773(10) 0.94334(10) 0.0157(3) Uani d . 1 . .
H H15A 0.3062 0.6260 1.0000 0.019 Uiso calc R 1 . .
C C16 0.3152(2) 0.65897(12) 0.85566(14) 0.0298(4) Uani d . 1 . .
H H16A 0.412(2) 0.6255(18) 0.8398(18) 0.050(7) Uiso d . 1 . .
H H16B 0.3240(19) 0.7331(16) 0.8679(15) 0.029(5) Uiso d . 1 . .
H H16C 0.255(2) 0.6499(16) 0.8008(16) 0.036(5) Uiso d . 1 . .
C C17 0.09970(16) 0.64673(11) 0.96111(13) 0.0218(4) Uani d . 1 . .
H H17A 0.059(2) 0.6171(15) 1.0234(16) 0.030(5) Uiso d . 1 . .
H H17B 0.039(2) 0.6260(16) 0.9072(16) 0.034(5) Uiso d . 1 . .
H H17C 0.0999(18) 0.7216(14) 0.9708(13) 0.021(4) Uiso d . 1 . .
C C18 0.38294(17) -0.04049(11) 0.76212(12) 0.0187(3) Uani d . 1 . .
H H18A 0.461(2) -0.0244(14) 0.8056(14) 0.023(4) Uiso d . 1 . .
H H18B 0.4045(19) -0.0088(14) 0.6976(13) 0.021(4) Uiso d . 1 . .
H H18C 0.3732(19) -0.1131(16) 0.7533(14) 0.024(5) Uiso d . 1 . .
C C19 0.12291(17) -0.02847(12) 0.73087(12) 0.0210(4) Uani d . 1 . .
H H19A 0.138(2) 0.0003(14) 0.6670(14) 0.026(5) Uiso d . 1 . .
H H19B 0.028(2) -0.0059(14) 0.7535(15) 0.029(5) Uiso d . 1 . .
H H19C 0.1167(18) -0.1038(14) 0.7267(13) 0.017(4) Uiso d . 1 . .
C C20 0.41254(15) 0.13291(11) 0.95429(11) 0.0159(3) Uani d . 1 . .
H H20A 0.481(2) 0.1651(14) 0.9128(15) 0.026(5) Uiso d . 1 . .
H H20B 0.4291(18) 0.0620(15) 0.9528(13) 0.021(4) Uiso d . 1 . .
H H20C 0.425(2) 0.1618(14) 1.0211(15) 0.028(5) Uiso d . 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
C6 O1 H1O1 . . 100.3(15) ?
C12 O3 H1O3 . . 118.0(16) ?
C11 O4 H1O4 . . 105.7(17) ?
C2 C1 C10 . . 114.96(12) ?
C2 C1 H1A . . 107.1(11) ?
C10 C1 H1A . . 109.4(11) ?
C2 C1 H1B . . 106.5(12) ?
C10 C1 H1B . . 109.7(12) ?
H1A C1 H1B . . 108.9(17) ?
C3 C2 C1 . . 111.83(12) ?
C3 C2 H2A . . 108.6(12) ?
C1 C2 H2A . . 112.2(12) ?
C3 C2 H2B . . 108.0(10) ?
C1 C2 H2B . . 109.8(11) ?
H2A C2 H2B . . 106.2(16) ?
C2 C3 C4 . . 110.96(12) ?
C2 C3 H3A . . 111.0(10) ?
C4 C3 H3A . . 109.4(10) ?
C2 C3 H3B . . 110.3(12) ?
C4 C3 H3B . . 110.9(12) ?
H3A C3 H3B . . 104.0(15) ?
C18 C4 C5 . . 110.26(13) ?
C18 C4 C3 . . 109.98(12) ?
C5 C4 C3 . . 110.64(12) ?
C18 C4 C19 . . 108.79(12) ?
C5 C4 C19 . . 110.20(12) ?
C3 C4 C19 . . 106.89(12) ?
C6 C5 C10 . . 119.96(12) ?
C6 C5 C4 . . 121.06(13) ?
C10 C5 C4 . . 118.74(12) ?
C5 C6 O1 . . 123.36(13) ?
C5 C6 C7 . . 124.01(13) ?
O1 C6 C7 . . 112.63(12) ?
O2 C7 C8 . . 124.20(12) ?
O2 C7 C6 . . 116.78(12) ?
C8 C7 C6 . . 119.02(12) ?
C14 C8 C9 . . 122.27(12) ?
C14 C8 C7 . . 118.58(12) ?
C9 C8 C7 . . 119.13(12) ?
C11 C9 C8 . . 115.85(12) ?
C11 C9 C10 . . 121.41(12) ?
C8 C9 C10 . . 122.62(12) ?
C5 C10 C9 . . 114.36(11) ?
C5 C10 C1 . . 110.97(12) ?
C9 C10 C1 . . 109.71(12) ?
C5 C10 C20 . . 106.47(12) ?
C9 C10 C20 . . 104.26(12) ?
C1 C10 C20 . . 110.82(11) ?
O4 C11 C9 . . 121.07(12) ?
O4 C11 C12 . . 117.42(12) ?
C9 C11 C12 . . 121.51(12) ?
O3 C12 C13 . . 125.22(12) ?
O3 C12 C11 . . 112.81(12) ?
C13 C12 C11 . . 121.96(12) ?
C14 C13 C12 . . 116.42(13) ?
C14 C13 C15 . . 122.60(13) ?
C12 C13 C15 . . 120.98(12) ?
C13 C14 C8 . . 121.92(13) ?
C13 C14 H14A . . 117.5(10) ?
C8 C14 H14A . . 120.6(10) ?
C16 C15 C13 . . 112.65(12) ?
C16 C15 C17 . . 111.12(14) ?
C13 C15 C17 . . 110.32(13) ?
C16 C15 H15A . . 107.5 ?
C13 C15 H15A . . 107.5 ?
C17 C15 H15A . . 107.5 ?
C15 C16 H16A . . 110.0(13) ?
C15 C16 H16B . . 109.6(12) ?
H16A C16 H16B . . 112.1(16) ?
C15 C16 H16C . . 109.2(13) ?
H16A C16 H16C . . 108.0(18) ?
H16B C16 H16C . . 107.9(17) ?
C15 C17 H17A . . 110.9(11) ?
C15 C17 H17B . . 109.4(12) ?
H17A C17 H17B . . 108.1(16) ?
C15 C17 H17C . . 110.6(10) ?
H17A C17 H17C . . 105.5(15) ?
H17B C17 H17C . . 112.2(16) ?
C4 C18 H18A . . 111.3(11) ?
C4 C18 H18B . . 110.8(10) ?
H18A C18 H18B . . 107.4(15) ?
C4 C18 H18C . . 107.5(11) ?
H18A C18 H18C . . 111.3(16) ?
H18B C18 H18C . . 108.5(16) ?
C4 C19 H19A . . 112.3(11) ?
C4 C19 H19B . . 113.0(12) ?
H19A C19 H19B . . 107.5(16) ?
C4 C19 H19C . . 108.5(10) ?
H19A C19 H19C . . 110.1(15) ?
H19B C19 H19C . . 105.1(14) ?
C10 C20 H20A . . 109.9(11) ?
C10 C20 H20B . . 110.9(11) ?
H20A C20 H20B . . 107.8(15) ?
C10 C20 H20C . . 108.6(11) ?
H20A C20 H20C . . 107.5(16) ?
H20B C20 H20C . . 112.0(16) ?
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 C6 . 1.3732(17) ?
O1 H1O1 . 0.87(3) ?
O2 C7 . 1.2465(18) ?
O3 C12 . 1.3669(16) ?
O3 H1O3 . 0.85(3) ?
O4 C11 . 1.3688(16) ?
O4 H1O4 . 0.81(3) ?
C1 C2 . 1.530(2) ?
C1 C10 . 1.558(2) ?
C1 H1A . 1.02(2) ?
C1 H1B . 0.94(2) ?
C2 C3 . 1.522(2) ?
C2 H2A . 1.00(2) ?
C2 H2B . 0.99(2) ?
C3 C4 . 1.543(2) ?
C3 H3A . 1.014(19) ?
C3 H3B . 0.96(2) ?
C4 C18 . 1.540(2) ?
C4 C5 . 1.5399(18) ?
C4 C19 . 1.548(2) ?
C5 C6 . 1.347(2) ?
C5 C10 . 1.5236(19) ?
C6 C7 . 1.4656(19) ?
C7 C8 . 1.455(2) ?
C8 C14 . 1.3978(19) ?
C8 C9 . 1.4016(19) ?
C9 C11 . 1.394(2) ?
C9 C10 . 1.5327(18) ?
C10 C20 . 1.561(2) ?
C11 C12 . 1.408(2) ?
C12 C13 . 1.3962(19) ?
C13 C14 . 1.381(2) ?
C13 C15 . 1.5228(17) ?
C14 H14A . 0.975(18) ?
C15 C16 . 1.520(2) ?
C15 C17 . 1.530(2) ?
C15 H15A . 0.9800 ?
C16 H16A . 1.04(2) ?
C16 H16B . 0.99(2) ?
C16 H16C . 0.96(2) ?
C17 H17A . 1.02(2) ?
C17 H17B . 0.98(2) ?
C17 H17C . 0.996(18) ?
C18 H18A . 0.98(2) ?
C18 H18B . 1.005(19) ?
C18 H18C . 0.97(2) ?
C19 H19A . 0.970(19) ?
C19 H19B . 1.00(2) ?
C19 H19C . 0.995(18) ?
C20 H20A . 0.97(2) ?
C20 H20B . 0.947(19) ?
C20 H20C . 1.00(2) ?
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
O1 H1O1 O2 1_555 0.87(2) 1.93(2) 2.5607(14) 128(2) y
O3 H1O3 O2 2_565 0.85(3) 1.87(3) 2.6988(14) 167(2) y
O4 H1O4 O3 1_555 0.81(3) 2.04(3) 2.5690(14) 123(2) y
C14 H14A O3 2_564 0.975(17) 2.542(17) 3.4774(17) 160.8(14) y
C15 H15A O2 2_565 0.98 2.45 3.1933(17) 132 y
C18 H18B O1 1_555 1.005(18) 2.524(18) 3.1335(19) 118.7(13) y
C19 H19A O1 1_555 0.971(19) 2.273(19) 2.903(2) 121.7(14) y
C20 H20C O4 1_555 1.01(2) 2.403(19) 3.0779(18) 123.9(14) y
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
C10 C1 C2 C3 . . . . 28.97(17) ?
C1 C2 C3 C4 . . . . -64.94(16) ?
C2 C3 C4 C18 . . . . 163.23(12) ?
C2 C3 C4 C5 . . . . 41.17(16) ?
C2 C3 C4 C19 . . . . -78.83(15) ?
C18 C4 C5 C6 . . . . 67.99(19) ?
C3 C4 C5 C6 . . . . -170.13(14) ?
C19 C4 C5 C6 . . . . -52.1(2) ?
C18 C4 C5 C10 . . . . -106.46(15) ?
C3 C4 C5 C10 . . . . 15.42(19) ?
C19 C4 C5 C10 . . . . 133.43(14) ?
C10 C5 C6 O1 . . . . 171.82(14) ?
C4 C5 C6 O1 . . . . -2.6(2) ?
C10 C5 C6 C7 . . . . -9.0(2) ?
C4 C5 C6 C7 . . . . 176.61(15) ?
C5 C6 C7 O2 . . . . -177.13(14) ?
O1 C6 C7 O2 . . . . 2.1(2) ?
C5 C6 C7 C8 . . . . 2.2(3) ?
O1 C6 C7 C8 . . . . -178.55(12) ?
O2 C7 C8 C14 . . . . -0.8(2) ?
C6 C7 C8 C14 . . . . 179.89(14) ?
O2 C7 C8 C9 . . . . -179.14(16) ?
C6 C7 C8 C9 . . . . 1.6(2) ?
C14 C8 C9 C11 . . . . -0.4(2) ?
C7 C8 C9 C11 . . . . 177.83(14) ?
C14 C8 C9 C10 . . . . -176.45(13) ?
C7 C8 C9 C10 . . . . 1.8(2) ?
C6 C5 C10 C9 . . . . 11.3(2) ?
C4 C5 C10 C9 . . . . -174.14(12) ?
C6 C5 C10 C1 . . . . 136.09(15) ?
C4 C5 C10 C1 . . . . -49.39(18) ?
C6 C5 C10 C20 . . . . -103.23(16) ?
C4 C5 C10 C20 . . . . 71.28(16) ?
C11 C9 C10 C5 . . . . 176.24(12) ?
C8 C9 C10 C5 . . . . -7.9(2) ?
C11 C9 C10 C1 . . . . 50.82(18) ?
C8 C9 C10 C1 . . . . -133.35(13) ?
C11 C9 C10 C20 . . . . -67.90(16) ?
C8 C9 C10 C20 . . . . 107.93(15) ?
C2 C1 C10 C5 . . . . 25.05(17) ?
C2 C1 C10 C9 . . . . 152.39(13) ?
C2 C1 C10 C20 . . . . -93.02(15) ?
C8 C9 C11 O4 . . . . -177.74(13) ?
C10 C9 C11 O4 . . . . -1.6(2) ?
C8 C9 C11 C12 . . . . 2.6(2) ?
C10 C9 C11 C12 . . . . 178.69(13) ?
O4 C11 C12 O3 . . . . -2.3(2) ?
C9 C11 C12 O3 . . . . 177.35(13) ?
O4 C11 C12 C13 . . . . 176.60(12) ?
C9 C11 C12 C13 . . . . -3.7(2) ?
O3 C12 C13 C14 . . . . -178.86(14) ?
C11 C12 C13 C14 . . . . 2.3(2) ?
O3 C12 C13 C15 . . . . 1.1(2) ?
C11 C12 C13 C15 . . . . -177.71(13) ?
C12 C13 C14 C8 . . . . -0.1(2) ?
C15 C13 C14 C8 . . . . 179.93(14) ?
C9 C8 C14 C13 . . . . -0.8(2) ?
C7 C8 C14 C13 . . . . -179.08(14) ?
C14 C13 C15 C16 . . . . -25.5(2) ?
C12 C13 C15 C16 . . . . 154.57(15) ?
C14 C13 C15 C17 . . . . 99.31(17) ?
C12 C13 C15 C17 . . . . -80.62(18) ?
loop_
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1 ChemSpider 8910523
