#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009119.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_2009119
loop_
_publ_author_name
'Brunskill, A. P. J.'
'Thompson, H. W.'
'Lalancette, R. A.'
_publ_section_title
;
 (+)-3-Oxoglycyrrhetinic acid: catemeric hydrogen bonding in a
 non-racemic triterpenoid diketo acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1902
_journal_page_last               1905
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C30 H44 O4'
_chemical_formula_sum            'C30 H44 O4'
_chemical_formula_weight         468.65
_chemical_melting_point          568
_chemical_name_common
;
(+)-3-Oxoglycyrrhetinic acid
;
_chemical_name_systematic
;
(+)-10,13-dioxo-2\a,4a\b,6a\a,6b\b,9,9,-12a\b-heptamethyl
-1,2,3,4,4a,5,6,6a,6b,7,8,8a\a,9,10,11,12,12a,12b\a,13,14b\b
-icosahydropicene-2\b-carboxylic acid
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3850(10)
_cell_length_b                   11.491(2)
_cell_length_c                   15.202(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.66
_cell_measurement_theta_min      4.55
_cell_volume                     1262.1(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5030
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.1056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                3316
_reflns_number_total             4439
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fg1571.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  P21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2009119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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_type_symbol
O1 0.5278(4) 0.1741(3) 0.04444(19) 0.0674(9) Uani d . 1 O
O2 0.3493(4) 0.5185(2) 0.33746(16) 0.0528(8) Uani d . 1 O
O3 0.4212(4) 0.5244(3) 0.74720(18) 0.0558(8) Uani d . 1 O
O4 0.3692(4) 0.4428(3) 0.87210(17) 0.0582(8) Uani d . 1 O
C1 0.4229(4) 0.3116(3) 0.6574(2) 0.0341(8) Uani d . 1 C
C2 0.4360(5) 0.3144(3) 0.7593(2) 0.0369(8) Uani d . 1 C
C3 0.2961(5) 0.2287(3) 0.7823(2) 0.0428(9) Uani d . 1 C
C4 0.1019(5) 0.2556(4) 0.7319(2) 0.0406(9) Uani d . 1 C
C4A 0.0767(4) 0.2590(3) 0.6287(2) 0.0318(8) Uani d . 1 C
C5 0.0905(5) 0.1359(3) 0.5910(2) 0.0369(8) Uani d . 1 C
C6 0.0571(5) 0.1353(3) 0.4886(2) 0.0368(8) Uani d . 1 C
C6A 0.1918(4) 0.2145(3) 0.4503(2) 0.0286(7) Uani d . 1 C
C6B 0.1116(4) 0.2433(3) 0.3474(2) 0.0293(7) Uani d . 1 C
C7 0.0674(5) 0.1321(3) 0.2917(2) 0.0368(8) Uani d . 1 C
C8 0.0320(5) 0.1521(3) 0.1901(2) 0.0401(9) Uani d . 1 C
C8A 0.2032(5) 0.2079(3) 0.1663(2) 0.0342(8) Uani d . 1 C
C9 0.2155(5) 0.1941(3) 0.0648(2) 0.0415(9) Uani d . 1 C
C10 0.4087(5) 0.2382(4) 0.0618(2) 0.0463(10) Uani d . 1 C
C11 0.4502(6) 0.3602(4) 0.0927(2) 0.0510(11) Uani d . 1 C
C12 0.4327(5) 0.3702(3) 0.1916(2) 0.0429(10) Uani d . 1 C
C12A 0.2432(4) 0.3312(3) 0.2082(2) 0.0313(8) Uani d . 1 C
C12B 0.2613(4) 0.3162(3) 0.3122(2) 0.0293(8) Uani d . 1 C
C13 0.3013(4) 0.4275(3) 0.3673(2) 0.0345(8) Uani d . 1 C
C14 0.2816(4) 0.4222(3) 0.4613(2) 0.0307(7) Uani d . 1 C
C14A 0.2310(4) 0.3279(3) 0.50169(19) 0.0254(7) Uani d . 1 C
C14B 0.2273(4) 0.3360(3) 0.6018(2) 0.0289(7) Uani d . 1 C
C15 0.4060(5) 0.4380(4) 0.7892(2) 0.0406(9) Uani d . 1 C
C16 0.6323(5) 0.2804(4) 0.8080(2) 0.0559(12) Uani d . 1 C
C17 -0.1163(4) 0.3092(3) 0.5905(2) 0.0414(9) Uani d . 1 C
C18 0.3788(5) 0.1472(3) 0.4640(2) 0.0381(8) Uani d . 1 C
C19 -0.0709(5) 0.3130(3) 0.3365(2) 0.0392(8) Uani d . 1 C
C20 0.1995(6) 0.0653(4) 0.0378(3) 0.0556(11) Uani d . 1 C
C21 0.0645(5) 0.2600(5) -0.0026(2) 0.0590(12) Uani d . 1 C
C22 0.0947(5) 0.4241(4) 0.1690(2) 0.0452(9) Uani d . 1 C
H4 0.3825 0.5098 0.8910 0.12(2) Uiso calc R 1 H
H1A 0.4627 0.2357 0.6408 0.039(2) Uiso calc R 1 H
H1B 0.5075 0.3689 0.6419 0.039(2) Uiso calc R 1 H
H3A 0.3292 0.1505 0.7675 0.039(2) Uiso calc R 1 H
H3B 0.2999 0.2314 0.8465 0.039(2) Uiso calc R 1 H
H4A 0.0655 0.3305 0.7521 0.039(2) Uiso calc R 1 H
H4B 0.0187 0.1975 0.7476 0.039(2) Uiso calc R 1 H
H5A 0.2124 0.1044 0.6153 0.039(2) Uiso calc R 1 H
H5B 0.0000 0.0860 0.6102 0.039(2) Uiso calc R 1 H
H6A -0.0688 0.1606 0.4645 0.039(2) Uiso calc R 1 H
H6B 0.0691 0.0562 0.4682 0.039(2) Uiso calc R 1 H
H7A 0.1699 0.0782 0.3085 0.039(2) Uiso calc R 1 H
H7B -0.0412 0.0959 0.3065 0.039(2) Uiso calc R 1 H
H8A 0.0058 0.0786 0.1588 0.039(2) Uiso calc R 1 H
H8B -0.0742 0.2027 0.1718 0.039(2) Uiso calc R 1 H
H8AA 0.3059 0.1604 0.1986 0.031(5) Uiso calc R 1 H
H11A 0.3642 0.4131 0.0559 0.039(2) Uiso calc R 1 H
H11B 0.5746 0.3809 0.0871 0.039(2) Uiso calc R 1 H
H12A 0.4537 0.4505 0.2106 0.039(2) Uiso calc R 1 H
H12B 0.5285 0.3233 0.2284 0.039(2) Uiso calc R 1 H
H12C 0.3747 0.2704 0.3307 0.031(5) Uiso calc R 1 H
H14A 0.3063 0.4897 0.4954 0.027(9) Uiso calc R 1 H
H14B 0.1974 0.4168 0.6138 0.031(5) Uiso calc R 1 H
H16A 0.6624 0.2050 0.7878 0.063(3) Uiso calc R 1 H
H16B 0.6381 0.2783 0.8716 0.063(3) Uiso calc R 1 H
H16C 0.7191 0.3367 0.7949 0.063(3) Uiso calc R 1 H
H17A -0.1314 0.3810 0.6204 0.063(3) Uiso calc R 1 H
H17B -0.2090 0.2547 0.5999 0.063(3) Uiso calc R 1 H
H17C -0.1291 0.3232 0.5272 0.063(3) Uiso calc R 1 H
H18A 0.4096 0.1173 0.5242 0.063(3) Uiso calc R 1 H
H18B 0.4747 0.1991 0.4542 0.063(3) Uiso calc R 1 H
H18C 0.3674 0.0839 0.4220 0.063(3) Uiso calc R 1 H
H19A -0.0505 0.3815 0.3734 0.063(3) Uiso calc R 1 H
H19B -0.1638 0.2656 0.3546 0.063(3) Uiso calc R 1 H
H19C -0.1118 0.3353 0.2747 0.063(3) Uiso calc R 1 H
H20A 0.0724 0.0414 0.0287 0.063(3) Uiso calc R 1 H
H20B 0.2729 0.0192 0.0846 0.063(3) Uiso calc R 1 H
H20C 0.2432 0.0546 -0.0169 0.063(3) Uiso calc R 1 H
H21A -0.0545 0.2443 0.0110 0.063(3) Uiso calc R 1 H
H21B 0.0655 0.2344 -0.0626 0.063(3) Uiso calc R 1 H
H21C 0.0888 0.3421 0.0021 0.063(3) Uiso calc R 1 H
H22A 0.1282 0.4611 0.1180 0.063(3) Uiso calc R 1 H
H22B 0.0879 0.4814 0.2142 0.063(3) Uiso calc R 1 H
H22C -0.0236 0.3870 0.1507 0.063(3) Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.064(2) 0.079(2) 0.0667(19) 0.0088(18) 0.0294(16) -0.0006(17)
O2 0.085(2) 0.0356(15) 0.0392(15) -0.0245(15) 0.0166(14) -0.0001(12)
O3 0.075(2) 0.0458(17) 0.0473(16) -0.0098(16) 0.0143(15) -0.0029(14)
O4 0.078(2) 0.058(2) 0.0449(16) -0.0074(17) 0.0273(14) -0.0129(15)
C1 0.0292(18) 0.040(2) 0.0344(18) -0.0009(17) 0.0097(14) -0.0017(16)
C2 0.0312(19) 0.049(2) 0.0306(17) 0.0024(18) 0.0063(15) -0.0003(18)
C3 0.052(2) 0.043(2) 0.0350(19) 0.001(2) 0.0124(17) 0.0054(17)
C4 0.046(2) 0.038(2) 0.043(2) -0.0080(18) 0.0224(17) -0.0001(17)
C4A 0.0279(18) 0.0311(18) 0.0386(19) -0.0032(15) 0.0118(15) 0.0014(15)
C5 0.041(2) 0.034(2) 0.039(2) -0.0061(17) 0.0151(16) 0.0034(16)
C6 0.049(2) 0.0238(18) 0.040(2) -0.0098(17) 0.0127(16) -0.0019(15)
C6A 0.0289(18) 0.0255(17) 0.0311(17) 0.0029(15) 0.0055(13) 0.0010(14)
C6B 0.0255(17) 0.0292(18) 0.0313(17) -0.0008(15) 0.0015(13) -0.0012(15)
C7 0.038(2) 0.0328(19) 0.0378(19) -0.0109(17) 0.0041(15) -0.0046(16)
C8 0.042(2) 0.040(2) 0.036(2) -0.0045(18) 0.0023(16) -0.0079(17)
C8A 0.0341(19) 0.034(2) 0.0300(18) 0.0027(17) -0.0040(15) -0.0002(15)
C9 0.047(2) 0.049(2) 0.0261(18) 0.0035(19) 0.0004(15) -0.0036(17)
C10 0.049(2) 0.067(3) 0.0240(18) 0.007(2) 0.0100(16) 0.0019(18)
C11 0.051(3) 0.060(3) 0.043(2) -0.009(2) 0.0137(18) 0.004(2)
C12 0.046(2) 0.049(2) 0.0331(19) -0.0124(19) 0.0079(16) 0.0006(17)
C12A 0.0348(18) 0.0311(19) 0.0265(17) -0.0005(16) 0.0026(14) -0.0015(15)
C12B 0.0270(17) 0.0300(19) 0.0292(16) -0.0015(16) 0.0017(13) 0.0040(15)
C13 0.0323(19) 0.032(2) 0.0368(18) -0.0067(17) 0.0023(14) 0.0016(17)
C14 0.0344(19) 0.0270(18) 0.0306(17) -0.0051(17) 0.0064(14) -0.0076(16)
C14A 0.0186(16) 0.0268(17) 0.0311(16) 0.0010(14) 0.0054(13) 0.0018(14)
C14B 0.0278(17) 0.0270(19) 0.0326(17) -0.0002(15) 0.0075(13) 0.0005(14)
C15 0.030(2) 0.056(3) 0.035(2) -0.0048(19) 0.0026(16) -0.006(2)
C16 0.045(2) 0.080(3) 0.042(2) 0.016(2) 0.0064(18) -0.003(2)
C17 0.0284(18) 0.047(2) 0.052(2) 0.0001(18) 0.0139(16) -0.0032(19)
C18 0.039(2) 0.038(2) 0.0366(19) 0.0118(18) 0.0056(15) 0.0002(17)
C19 0.0337(19) 0.041(2) 0.0402(19) 0.0000(18) 0.0017(15) -0.0012(18)
C20 0.060(3) 0.062(3) 0.043(2) -0.002(2) 0.006(2) -0.017(2)
C21 0.061(3) 0.081(3) 0.0320(19) 0.009(3) 0.0012(19) 0.000(2)
C22 0.052(2) 0.043(2) 0.0359(19) 0.007(2) 0.0001(17) 0.0049(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 '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_publ_flag
C2 C1 C14B 114.0(3) ?
C3 C2 C15 112.8(3) ?
C3 C2 C1 108.4(3) ?
C15 C2 C1 109.8(3) ?
C3 C2 C16 110.1(3) ?
C15 C2 C16 106.0(3) ?
C1 C2 C16 109.7(3) ?
C4 C3 C2 111.7(3) ?
C3 C4 C4A 115.0(3) ?
C17 C4A C5 109.4(3) ?
C17 C4A C14B 110.4(3) ?
C5 C4A C14B 108.8(3) ?
C17 C4A C4 107.5(3) ?
C5 C4A C4 110.7(3) ?
C14B C4A C4 110.0(3) ?
C6 C5 C4A 112.1(3) ?
C5 C6 C6A 113.6(3) ?
C14A C6A C6 112.4(3) ?
C14A C6A C18 106.7(3) ?
C6 C6A C18 106.2(3) ?
C14A C6A C6B 108.7(2) ?
C6 C6A C6B 110.8(3) ?
C18 C6A C6B 112.0(2) ?
C7 C6B C19 107.0(3) ?
C7 C6B C12B 110.0(3) ?
C19 C6B C12B 110.3(3) ?
C7 C6B C6A 111.3(3) ?
C19 C6B C6A 110.6(3) ?
C12B C6B C6A 107.6(2) ?
C8 C7 C6B 113.9(3) ?
C8A C8 C7 109.0(3) ?
C8 C8A C12A 112.4(3) ?
C8 C8A C9 114.2(3) ?
C12A C8A C9 116.7(3) ?
C10 C9 C20 109.5(3) ?
C10 C9 C21 111.7(3) ?
C20 C9 C21 106.9(3) ?
C10 C9 C8A 103.9(3) ?
C20 C9 C8A 110.0(3) ?
C21 C9 C8A 114.9(3) ?
O1 C10 C11 121.8(4) ?
O1 C10 C9 121.9(4) ?
C11 C10 C9 115.8(4) ?
C10 C11 C12 109.0(3) ?
C11 C12 C12A 113.7(3) ?
C12 C12A C8A 107.4(3) ?
C12 C12A C22 109.2(3) ?
C8A C12A C22 114.1(3) ?
C12 C12A C12B 107.9(3) ?
C8A C12A C12B 106.4(3) ?
C22 C12A C12B 111.6(3) ?
C13 C12B C6B 109.3(2) ?
C13 C12B C12A 115.3(3) ?
C6B C12B C12A 119.0(3) ?
O2 C13 C14 119.5(3) ?
O2 C13 C12B 123.5(3) ?
C14 C13 C12B 116.9(3) ?
C14A C14 C13 125.1(3) ?
C14 C14A C6A 120.1(3) ?
C14 C14A C14B 118.1(3) ?
C6A C14A C14B 121.6(3) ?
C14A C14B C1 109.1(2) ?
C14A C14B C4A 113.0(3) ?
C1 C14B C4A 113.4(3) ?
O3 C15 O4 121.7(4) ?
O3 C15 C2 125.4(3) y
O4 C15 C2 112.8(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 1.218(5) ?
O2 C13 1.221(4) ?
O3 C15 1.198(5) y
O4 C15 1.345(4) y
C1 C2 1.533(4) ?
C1 C14B 1.540(4) ?
C2 C3 1.520(5) ?
C2 C15 1.521(6) ?
C2 C16 1.535(5) ?
C3 C4 1.511(5) ?
C4 C4A 1.542(4) ?
C4A C17 1.536(5) ?
C4A C5 1.537(5) ?
C4A C14B 1.541(4) ?
C5 C6 1.525(5) ?
C6 C6A 1.548(4) ?
C6A C14A 1.516(4) ?
C6A C18 1.558(4) ?
C6A C6B 1.589(4) ?
C6B C7 1.531(5) ?
C6B C19 1.547(5) ?
C6B C12B 1.566(4) ?
C7 C8 1.529(5) ?
C8 C8A 1.527(5) ?
C8A C12A 1.558(5) ?
C8A C9 1.572(4) ?
C9 C10 1.524(6) ?
C9 C20 1.534(5) ?
C9 C21 1.546(5) ?
C10 C11 1.490(6) ?
C11 C12 1.539(5) ?
C12 C12A 1.539(5) ?
C12A C22 1.558(5) ?
C12A C12B 1.568(4) ?
C12B C13 1.524(5) ?
C13 C14 1.467(4) ?
C14 C14A 1.336(4) ?
C14A C14B 1.531(4) ?
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
C14B C1 C2 C3 . . . 55.7(4)
C14B C1 C2 C15 . . . -68.0(4)
C14B C1 C2 C16 . . . 175.9(3)
C15 C2 C3 C4 . . . 64.8(4)
C1 C2 C3 C4 . . . -57.1(4)
C16 C2 C3 C4 . . . -177.1(3)
C2 C3 C4 C4A . . . 56.7(4)
C3 C4 C4A C17 . . . -169.7(3)
C3 C4 C4A C5 . . . 70.9(4)
C3 C4 C4A C14B . . . -49.4(4)
C17 C4A C5 C6 . . . 59.0(4)
C14B C4A C5 C6 . . . -61.7(4)
C4 C4A C5 C6 . . . 177.3(3)
C4A C5 C6 C6A . . . 57.7(4)
C5 C6 C6A C14A . . . -39.3(4)
C5 C6 C6A C18 . . . 77.0(3)
C5 C6 C6A C6B . . . -161.1(3)
C14A C6A C6B C7 . . . -179.5(3)
C6 C6A C6B C7 . . . -55.6(3)
C18 C6A C6B C7 . . . 62.8(3)
C14A C6A C6B C19 . . . -60.7(3)
C6 C6A C6B C19 . . . 63.2(3)
C18 C6A C6B C19 . . . -178.4(3)
C14A C6A C6B C12B . . . 59.9(3)
C6 C6A C6B C12B . . . -176.2(3)
C18 C6A C6B C12B . . . -57.8(3)
C19 C6B C7 C8 . . . 72.2(4)
C12B C6B C7 C8 . . . -47.7(4)
C6A C6B C7 C8 . . . -166.8(3)
C6B C7 C8 C8A . . . 59.1(4)
C7 C8 C8A C12A . . . -64.3(4)
C7 C8 C8A C9 . . . 159.9(3)
C8 C8A C9 C10 . . . -171.2(3)
C12A C8A C9 C10 . . . 55.0(4)
C8 C8A C9 C20 . . . -54.0(4)
C12A C8A C9 C20 . . . 172.1(3)
C8 C8A C9 C21 . . . 66.6(4)
C12A C8A C9 C21 . . . -67.3(4)
C20 C9 C10 O1 . . . -3.4(5)
C21 C9 C10 O1 . . . -121.5(4)
C8A C9 C10 O1 . . . 114.1(4)
C20 C9 C10 C11 . . . -175.8(3)
C21 C9 C10 C11 . . . 66.1(4)
C8A C9 C10 C11 . . . -58.3(4)
O1 C10 C11 C12 . . . -111.6(4)
C9 C10 C11 C12 . . . 60.8(4)
C10 C11 C12 C12A . . . -55.7(4)
C11 C12 C12A C8A . . . 51.7(4)
C11 C12 C12A C22 . . . -72.5(4)
C11 C12 C12A C12B . . . 166.0(3)
C8 C8A C12A C12 . . . 171.7(3)
C9 C8A C12A C12 . . . -53.6(4)
C8 C8A C12A C22 . . . -67.1(4)
C9 C8A C12A C22 . . . 67.6(4)
C8 C8A C12A C12B . . . 56.4(3)
C9 C8A C12A C12B . . . -169.0(3)
C7 C6B C12B C13 . . . 179.1(3)
C19 C6B C12B C13 . . . 61.3(3)
C6A C6B C12B C13 . . . -59.5(3)
C7 C6B C12B C12A . . . 43.6(4)
C19 C6B C12B C12A . . . -74.2(4)
C6A C6B C12B C12A . . . 165.0(3)
C12 C12A C12B C13 . . . 64.9(4)
C8A C12A C12B C13 . . . 179.9(3)
C22 C12A C12B C13 . . . -55.1(4)
C12 C12A C12B C6B . . . -162.2(3)
C8A C12A C12B C6B . . . -47.2(4)
C22 C12A C12B C6B . . . 77.8(4)
C6B C12B C13 O2 . . . -150.0(3)
C12A C12B C13 O2 . . . -12.8(5)
C6B C12B C13 C14 . . . 30.6(4)
C12A C12B C13 C14 . . . 167.8(3)
O2 C13 C14 C14A . . . -179.7(3)
C12B C13 C14 C14A . . . -0.3(5)
C13 C14 C14A C6A . . . 1.0(5)
C13 C14 C14A C14B . . . 176.8(3)
C6 C6A C14A C14 . . . -154.4(3)
C18 C6A C14A C14 . . . 89.6(3)
C6B C6A C14A C14 . . . -31.4(4)
C6 C6A C14A C14B . . . 30.0(4)
C18 C6A C14A C14B . . . -86.0(3)
C6B C6A C14A C14B . . . 153.0(3)
C14 C14A C14B C1 . . . -84.9(4)
C6A C14A C14B C1 . . . 90.9(3)
C14 C14A C14B C4A . . . 148.1(3)
C6A C14A C14B C4A . . . -36.2(4)
C2 C1 C14B C14A . . . -178.6(3)
C2 C1 C14B C4A . . . -51.8(4)
C17 C4A C14B C14A . . . -70.8(4)
C5 C4A C14B C14A . . . 49.2(4)
C4 C4A C14B C14A . . . 170.7(3)
C17 C4A C14B C1 . . . 164.5(3)
C5 C4A C14B C1 . . . -75.5(3)
C4 C4A C14B C1 . . . 45.9(4)
C3 C2 C15 O3 . . . -140.3(4)
C1 C2 C15 O3 . . . -19.3(5)
C16 C2 C15 O3 . . . 99.2(4)
C3 C2 C15 O4 . . . 43.2(4)
C1 C2 C15 O4 . . . 164.2(3)
C16 C2 C15 O4 . . . -77.3(4)
C9 C10 O1 H4 2_656 2_656 2_656 -52.3