#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/78/2227865.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_2227865
loop_
_publ_author_name
'Brito, Iván'
'Bórquez, Jorge'
'Albanez, Joselyn'
'Bolte, Michael'
'Peña-Rodríguez, Luis Manuel'
_publ_section_title
;
 17-Acetoxymulinic acid
;
_journal_coeditor_code           OM2352
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2452
_journal_page_last               o2453
_journal_paper_doi               10.1107/S1600536810032952
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H32 O6'
_chemical_formula_moiety         'C22 H32 O6'
_chemical_formula_sum            'C22 H32 O6'
_chemical_formula_weight         392.48
_chemical_name_common
;
17-Acetoxymulinic acid
;
_chemical_name_systematic
;
5a-acetoxymethyl-3-isopropyl-8-methyl-1,2,3,3a,4,5,5a,6,7,10,10a,10b-
dodecahydro-7,10-endo-epidioxycyclohepta[e]indene-
3a-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'
_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                 92.775(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9171(12)
_cell_length_b                   7.3523(4)
_cell_length_c                   23.679(2)
_cell_measurement_reflns_used    7317
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.4
_cell_volume                     2072.3(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2516
_reflns_number_total             3948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2352.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2227865
_cod_database_fobs_code          2227865
loop_
_symmetry_equiv_pos_as_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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.0330(3) 0.5360(6) 0.50763(16) 0.0412(10) Uani d . 1 . .
O O2 0.0844(3) 0.6426(5) 0.55530(16) 0.0410(10) Uani d . 1 . .
O O3 0.3854(3) 0.5138(6) 0.39357(16) 0.0481(11) Uani d . 1 A .
O O4 0.4564(11) 0.2699(17) 0.4403(4) 0.064(4) Uiso d P 0.53(2) A 1
O O4' 0.5134(15) 0.331(2) 0.4317(6) 0.081(6) Uiso d P 0.47(2) A 2
O O5 0.1365(3) 0.5201(5) 0.29474(17) 0.0449(11) Uani d . 1 . .
O O6 0.1908(3) 0.7900(6) 0.26552(17) 0.0437(11) Uani d . 1 . .
H H6 0.2232 0.7251 0.2421 0.052 Uiso calc R 1 . .
C C1 -0.0445(5) 0.5462(8) 0.3769(2) 0.0380(14) Uani d . 1 . .
H H1A -0.0967 0.5256 0.4075 0.046 Uiso calc R 1 . .
H H1B -0.0195 0.4268 0.3629 0.046 Uiso calc R 1 . .
C C2 -0.1020(5) 0.6568(9) 0.3288(3) 0.0426(15) Uani d . 1 . .
H H2A -0.1819 0.6780 0.3365 0.051 Uiso calc R 1 . .
H H2B -0.0987 0.5900 0.2926 0.051 Uiso calc R 1 . .
C C3 -0.0393(4) 0.8399(8) 0.3252(2) 0.0343(13) Uani d . 1 . .
H H3 -0.0711 0.9222 0.3540 0.041 Uiso calc R 1 . .
C C3A 0.0828(4) 0.7869(8) 0.3480(2) 0.0320(13) Uani d . 1 . .
C C4 0.1570(5) 0.9381(8) 0.3734(2) 0.0380(14) Uani d . 1 . .
H H4A 0.1160 1.0052 0.4022 0.046 Uiso calc R 1 . .
H H4B 0.1765 1.0250 0.3435 0.046 Uiso calc R 1 . .
C C5 0.2653(4) 0.8535(8) 0.4009(2) 0.0365(13) Uani d . 1 . .
H H5A 0.3091 0.9525 0.4198 0.044 Uiso calc R 1 . .
H H5B 0.3107 0.8065 0.3701 0.044 Uiso calc R 1 . .
C C5A 0.2531(5) 0.6980(8) 0.4445(2) 0.0354(14) Uani d . 1 . .
C C6 0.2356(5) 0.7812(8) 0.5026(2) 0.0335(13) Uani d . 1 . .
H H6C 0.1756 0.8739 0.4978 0.040 Uiso calc R 1 . .
H H6D 0.3055 0.8464 0.5146 0.040 Uiso calc R 1 . .
C C7 0.2048(5) 0.6554(9) 0.5519(2) 0.0385(14) Uani d . 1 . .
H H7 0.2340 0.7153 0.5876 0.046 Uiso calc R 1 . .
C C8 0.2514(5) 0.4650(9) 0.5526(3) 0.0417(15) Uani d . 1 . .
C C9 0.2025(5) 0.3582(8) 0.5131(2) 0.0384(14) Uani d . 1 . .
H H9 0.2237 0.2344 0.5095 0.058 Uiso calc R 1 . .
C C10A 0.1563(4) 0.5629(8) 0.4263(2) 0.0346(14) Uani d . 1 . .
H H10A 0.1867 0.4793 0.3975 0.042 Uiso calc R 1 . .
C C10B 0.0552(4) 0.6587(8) 0.3982(2) 0.0324(13) Uani d . 1 . .
H H10B 0.0259 0.7403 0.4278 0.039 Uiso calc R 1 . .
C C10 0.1127(5) 0.4408(8) 0.4747(2) 0.0376(14) Uani d . 1 . .
H H10 0.0712 0.3374 0.4559 0.045 Uiso calc R 1 . .
C C11 0.3453(5) 0.4133(10) 0.5925(3) 0.0508(17) Uani d . 1 . .
H H11A 0.3617 0.2836 0.5883 0.076 Uiso calc R 1 . .
H H11B 0.3242 0.4374 0.6313 0.076 Uiso calc R 1 . .
H H11C 0.4120 0.4848 0.5845 0.076 Uiso calc R 1 . .
C C12 0.3707(4) 0.6057(9) 0.4477(2) 0.0379(14) Uani d . 1 . .
H H12A 0.4302 0.6982 0.4545 0.045 Uiso calc R 1 . .
H H12B 0.3756 0.5165 0.4790 0.045 Uiso calc R 1 . .
C C13 0.4386(7) 0.3625(11) 0.3940(3) 0.065(2) Uani d . 1 . .
C C14 0.4594(15) 0.290(2) 0.3359(6) 0.049(4) Uiso d P 0.53(2) A 1
H H14A 0.4997 0.1739 0.3394 0.073 Uiso calc PR 0.53(2) A 1
H H14B 0.5047 0.3774 0.3157 0.073 Uiso calc PR 0.53(2) A 1
H H14C 0.3874 0.2711 0.3150 0.073 Uiso calc PR 0.53(2) A 1
C C14' 0.4201(16) 0.260(2) 0.3396(6) 0.043(4) Uiso d P 0.47(2) A 2
H H14D 0.4620 0.1450 0.3419 0.064 Uiso calc PR 0.47(2) A 2
H H14E 0.4465 0.3329 0.3083 0.064 Uiso calc PR 0.47(2) A 2
H H14F 0.3399 0.2340 0.3331 0.064 Uiso calc PR 0.47(2) A 2
C C15 0.1416(5) 0.6869(8) 0.3009(2) 0.0345(13) Uani d . 1 . .
C C17 -0.0562(5) 0.9350(9) 0.2681(2) 0.0400(14) Uani d . 1 . .
H H17 -0.0242 0.8549 0.2388 0.048 Uiso calc R 1 . .
C C18 0.0010(6) 1.1199(9) 0.2651(3) 0.0520(17) Uani d . 1 . .
H H18A -0.0127 1.1717 0.2273 0.078 Uiso calc R 1 . .
H H18B 0.0821 1.1054 0.2729 0.078 Uiso calc R 1 . .
H H18C -0.0294 1.2016 0.2933 0.078 Uiso calc R 1 . .
C C19 -0.1820(5) 0.9598(12) 0.2528(3) 0.065(2) Uani d . 1 . .
H H19A -0.1914 1.0206 0.2160 0.098 Uiso calc R 1 . .
H H19B -0.2162 1.0340 0.2817 0.098 Uiso calc R 1 . .
H H19C -0.2187 0.8405 0.2507 0.098 Uiso calc R 1 . .
O O1A 0.5412(3) 0.5914(5) 0.01076(16) 0.0380(10) Uani d . 1 . .
O O2A 0.6361(3) 0.4646(5) 0.00595(17) 0.0423(10) Uani d . 1 . .
O O3A 0.5649(5) 0.5736(11) 0.2327(3) 0.0378(19) Uiso d P 0.612(9) B 1
O O3" 0.5776(9) 0.6638(19) 0.2175(5) 0.041(3) Uiso d P 0.388(9) B 2
O O4A 0.5833(6) 0.8545(12) 0.2002(3) 0.064(3) Uiso d P 0.612(9) B 1
O O4" 0.6087(9) 0.5455(18) 0.3025(5) 0.058(4) Uiso d P 0.388(9) B 2
O O5A 0.2604(3) 0.6085(5) 0.17374(17) 0.0436(11) Uani d . 1 . .
O O6A 0.2480(3) 0.3393(6) 0.21618(16) 0.0408(10) Uani d . 1 . .
H H6A 0.2009 0.3945 0.2351 0.049 Uiso calc R 1 . .
C C1A 0.2944(4) 0.5789(7) 0.0507(2) 0.0322(13) Uani d . 1 . .
H H1A1 0.3159 0.5998 0.0113 0.039 Uiso calc R 1 . .
H H1A2 0.2868 0.6981 0.0696 0.039 Uiso calc R 1 . .
C C2A 0.1831(4) 0.4711(8) 0.0514(2) 0.0348(13) Uani d . 1 . .
H H2A1 0.1535 0.4465 0.0124 0.042 Uiso calc R 1 . .
H H2A2 0.1261 0.5405 0.0715 0.042 Uiso calc R 1 . .
C C3B 0.2116(4) 0.2898(7) 0.0829(2) 0.0292(12) Uani d . 1 . .
H H3B 0.2387 0.2036 0.0539 0.035 Uiso calc R 1 . .
C C3C 0.3159(4) 0.3388(7) 0.1226(2) 0.0283(12) Uani d . 1 . .
C C4A 0.3948(4) 0.1871(8) 0.1412(2) 0.0328(13) Uani d . 1 . .
H H4A1 0.4175 0.1177 0.1078 0.039 Uiso calc R 1 . .
H H4A2 0.3562 0.1028 0.1664 0.039 Uiso calc R 1 . .
C C5B 0.4995(4) 0.2683(8) 0.1726(2) 0.0357(14) Uani d . 1 . .
H H5B1 0.5522 0.1672 0.1818 0.043 Uiso calc R 1 . .
H H5B2 0.4757 0.3185 0.2090 0.043 Uiso calc R 1 . .
C C5C 0.5658(4) 0.4192(8) 0.1425(2) 0.0306(13) Uani d . 1 B .
C C6A 0.6466(4) 0.3295(8) 0.1010(2) 0.0350(14) Uani d . 1 . .
H H6A1 0.7064 0.2667 0.1240 0.042 Uiso calc R 1 . .
H H6A2 0.6036 0.2345 0.0796 0.042 Uiso calc R 1 . .
C C7A 0.7043(5) 0.4492(8) 0.0577(2) 0.0384(14) Uani d . 1 . .
H H7A 0.7747 0.3846 0.0481 0.046 Uiso calc R 1 . .
C C8A 0.7384(4) 0.6337(8) 0.0780(2) 0.0378(14) Uani d . 1 . .
C C9A 0.6526(5) 0.7514(9) 0.0810(2) 0.0395(15) Uani d . 1 . .
H H9A 0.6642 0.8739 0.0926 0.059 Uiso calc R 1 . .
C C10C 0.5386(4) 0.6802(8) 0.0652(2) 0.0329(13) Uani d . 1 . .
H H10C 0.4884 0.7885 0.0599 0.039 Uiso calc R 1 . .
C C10D 0.4843(4) 0.5564(8) 0.1100(2) 0.0296(12) Uani d . 1 . .
H H10D 0.4554 0.6401 0.1393 0.035 Uiso calc R 1 . .
C C10E 0.3815(4) 0.4619(8) 0.0825(2) 0.0302(12) Uani d . 1 . .
H H10E 0.4115 0.3781 0.0536 0.036 Uiso calc R 1 . .
C C11A 0.8593(5) 0.6750(10) 0.0944(3) 0.0508(16) Uani d . 1 . .
H H11D 0.8657 0.8008 0.1079 0.076 Uiso calc R 1 . .
H H11E 0.9051 0.6592 0.0615 0.076 Uiso calc R 1 . .
H H11F 0.8858 0.5920 0.1246 0.076 Uiso calc R 1 . .
C C12A 0.6384(4) 0.5102(9) 0.1902(2) 0.0384(14) Uani d . 1 . .
H H12C 0.6930 0.4216 0.2070 0.046 Uiso calc R 1 B 1
H H12D 0.6806 0.6136 0.1749 0.046 Uiso calc R 1 B 1
C C13A 0.5438(10) 0.7518(19) 0.2333(5) 0.056(3) Uiso d P 0.612(9) B 1
C C13" 0.5646(12) 0.659(2) 0.2753(7) 0.040(4) Uiso d P 0.388(9) B 2
C C14A 0.4736(11) 0.819(2) 0.2780(6) 0.051(4) Uiso d P 0.612(9) B 1
H H14G 0.4453 0.7151 0.2992 0.076 Uiso calc PR 0.612(9) B 1
H H14H 0.4102 0.8876 0.2611 0.076 Uiso calc PR 0.612(9) B 1
H H14I 0.5185 0.8975 0.3037 0.076 Uiso calc PR 0.612(9) B 1
C C14" 0.4819(19) 0.771(3) 0.2932(10) 0.059(7) Uiso d P 0.388(9) B 2
H H14J 0.4592 0.8555 0.2628 0.089 Uiso calc PR 0.388(9) B 2
H H14K 0.5103 0.8394 0.3264 0.089 Uiso calc PR 0.388(9) B 2
H H14L 0.4170 0.6977 0.3032 0.089 Uiso calc PR 0.388(9) B 2
C C15A 0.2741(4) 0.4393(8) 0.1734(2) 0.0292(12) Uani d . 1 . .
C C17A 0.1088(5) 0.1993(8) 0.1083(2) 0.0371(14) Uani d . 1 . .
H H17A 0.0822 0.2807 0.1387 0.044 Uiso calc R 1 . .
C C18A 0.1343(5) 0.0147(8) 0.1342(3) 0.0476(16) Uani d . 1 . .
H H18D 0.0662 -0.0345 0.1502 0.071 Uiso calc R 1 . .
H H18E 0.1933 0.0271 0.1643 0.071 Uiso calc R 1 . .
H H18F 0.1598 -0.0681 0.1051 0.071 Uiso calc R 1 . .
C C19A 0.0123(5) 0.1781(10) 0.0630(3) 0.0506(17) Uani d . 1 . .
H H19D -0.0047 0.2966 0.0457 0.076 Uiso calc R 1 . .
H H19E -0.0546 0.1315 0.0807 0.076 Uiso calc R 1 . .
H H19F 0.0349 0.0928 0.0339 0.076 Uiso calc 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 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 O1 O2 . . 114.3(4) ?
C7 O2 O1 . . 111.6(3) ?
C13 O3 C12 . . 118.3(5) ?
C15 O6 H6 . . 109.5 ?
C10B C1 C2 . . 105.8(5) ?
C10B C1 H1A . . 110.6 ?
C2 C1 H1A . . 110.6 ?
C10B C1 H1B . . 110.6 ?
C2 C1 H1B . . 110.6 ?
H1A C1 H1B . . 108.7 ?
C1 C2 C3 . . 107.7(5) ?
C1 C2 H2A . . 110.2 ?
C3 C2 H2A . . 110.2 ?
C1 C2 H2B . . 110.2 ?
C3 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
C17 C3 C2 . . 113.9(5) ?
C17 C3 C3A . . 119.8(4) ?
C2 C3 C3A . . 101.9(4) ?
C17 C3 H3 . . 106.8 ?
C2 C3 H3 . . 106.8 ?
C3A C3 H3 . . 106.8 ?
C4 C3A C15 . . 111.1(4) ?
C4 C3A C10B . . 106.1(5) ?
C15 C3A C10B . . 112.6(5) ?
C4 C3A C3 . . 117.5(5) ?
C15 C3A C3 . . 108.5(5) ?
C10B C3A C3 . . 100.7(4) ?
C3A C4 C5 . . 109.2(5) ?
C3A C4 H4A . . 109.8 ?
C5 C4 H4A . . 109.8 ?
C3A C4 H4B . . 109.8 ?
C5 C4 H4B . . 109.8 ?
H4A C4 H4B . . 108.3 ?
C4 C5 C5A . . 118.2(4) ?
C4 C5 H5A . . 107.8 ?
C5A C5 H5A . . 107.8 ?
C4 C5 H5B . . 107.8 ?
C5A C5 H5B . . 107.8 ?
H5A C5 H5B . . 107.1 ?
C6 C5A C12 . . 107.1(5) ?
C6 C5A C5 . . 109.0(4) ?
C12 C5A C5 . . 103.9(4) ?
C6 C5A C10A . . 111.7(4) ?
C12 C5A C10A . . 112.7(4) ?
C5 C5A C10A . . 112.0(5) ?
C5A C6 C7 . . 119.2(5) ?
C5A C6 H6C . . 107.5 ?
C7 C6 H6C . . 107.5 ?
C5A C6 H6D . . 107.5 ?
C7 C6 H6D . . 107.5 ?
H6C C6 H6D . . 107.0 ?
O2 C7 C8 . . 107.8(5) ?
O2 C7 C6 . . 110.7(5) ?
C8 C7 C6 . . 117.5(4) ?
O2 C7 H7 . . 106.7 ?
C8 C7 H7 . . 106.7 ?
C6 C7 H7 . . 106.7 ?
C9 C8 C11 . . 126.0(6) ?
C9 C8 C7 . . 113.1(6) ?
C11 C8 C7 . . 120.8(6) ?
C8 C9 C10 . . 117.5(6) ?
C8 C9 H9 . . 121.2 ?
C10 C9 H9 . . 121.2 ?
C10B C10A C10 . . 107.6(4) ?
C10B C10A C5A . . 112.6(5) ?
C10 C10A C5A . . 115.4(5) ?
C10B C10A H10A . . 106.9 ?
C10 C10A H10A . . 106.9 ?
C5A C10A H10A . . 106.9 ?
C1 C10B C10A . . 119.0(5) ?
C1 C10B C3A . . 105.5(5) ?
C10A C10B C3A . . 114.9(4) ?
C1 C10B H10B . . 105.4 ?
C10A C10B H10B . . 105.4 ?
C3A C10B H10B . . 105.4 ?
O1 C10 C9 . . 109.7(4) ?
O1 C10 C10A . . 111.7(5) ?
C9 C10 C10A . . 115.1(4) ?
O1 C10 H10 . . 106.6 ?
C9 C10 H10 . . 106.6 ?
C10A C10 H10 . . 106.6 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O3 C12 C5A . . 107.8(5) ?
O3 C12 H12A . . 110.2 ?
C5A C12 H12A . . 110.2 ?
O3 C12 H12B . . 110.2 ?
C5A C12 H12B . . 110.2 ?
H12A C12 H12B . . 108.5 ?
O4' C13 O3 . . 120.2(9) ?
O4' C13 O4 . . 38.7(7) ?
O3 C13 O4 . . 121.5(7) ?
O4' C13 C14 . . 116.2(9) ?
O3 C13 C14 . . 113.8(8) ?
O4 C13 C14 . . 123.9(9) ?
O4' C13 C14' . . 126.0(10) ?
O3 C13 C14' . . 112.2(8) ?
O4 C13 C14' . . 118.1(9) ?
C14 C13 C14' . . 20.3(7) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C14' H14D . . 109.5 ?
C13 C14' H14E . . 109.5 ?
H14D C14' H14E . . 109.5 ?
C13 C14' H14F . . 109.5 ?
H14D C14' H14F . . 109.5 ?
H14E C14' H14F . . 109.5 ?
O5 C15 O6 . . 121.8(5) ?
O5 C15 C3A . . 122.7(5) ?
O6 C15 C3A . . 115.4(5) ?
C3 C17 C18 . . 114.2(5) ?
C3 C17 C19 . . 110.5(4) ?
C18 C17 C19 . . 108.5(6) ?
C3 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C19 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C10C O1A O2A . . 113.8(4) ?
C7A O2A O1A . . 112.8(4) ?
C13A O3A C12A . . 116.5(8) ?
C13" O3" C12A . . 118.9(12) ?
C15A O6A H6A . . 109.5 ?
C10E C1A C2A . . 105.6(4) ?
C10E C1A H1A1 . . 110.6 ?
C2A C1A H1A1 . . 110.6 ?
C10E C1A H1A2 . . 110.6 ?
C2A C1A H1A2 . . 110.6 ?
H1A1 C1A H1A2 . . 108.7 ?
C1A C2A C3B . . 106.1(4) ?
C1A C2A H2A1 . . 110.5 ?
C3B C2A H2A1 . . 110.5 ?
C1A C2A H2A2 . . 110.5 ?
C3B C2A H2A2 . . 110.5 ?
H2A1 C2A H2A2 . . 108.7 ?
C17A C3B C2A . . 113.5(4) ?
C17A C3B C3C . . 119.2(4) ?
C2A C3B C3C . . 103.8(4) ?
C17A C3B H3B . . 106.5 ?
C2A C3B H3B . . 106.5 ?
C3C C3B H3B . . 106.5 ?
C4A C3C C15A . . 110.6(4) ?
C4A C3C C10E . . 106.5(4) ?
C15A C3C C10E . . 113.4(5) ?
C4A C3C C3B . . 118.1(5) ?
C15A C3C C3B . . 107.9(4) ?
C10E C3C C3B . . 100.1(4) ?
C3C C4A C5B . . 109.4(5) ?
C3C C4A H4A1 . . 109.8 ?
C5B C4A H4A1 . . 109.8 ?
C3C C4A H4A2 . . 109.8 ?
C5B C4A H4A2 . . 109.8 ?
H4A1 C4A H4A2 . . 108.2 ?
C4A C5B C5C . . 118.2(5) ?
C4A C5B H5B1 . . 107.8 ?
C5C C5B H5B1 . . 107.8 ?
C4A C5B H5B2 . . 107.8 ?
C5C C5B H5B2 . . 107.8 ?
H5B1 C5B H5B2 . . 107.1 ?
C12A C5C C5B . . 104.7(4) ?
C12A C5C C6A . . 107.7(4) ?
C5B C5C C6A . . 109.4(4) ?
C12A C5C C10D . . 113.0(5) ?
C5B C5C C10D . . 111.5(4) ?
C6A C5C C10D . . 110.4(4) ?
C7A C6A C5C . . 119.3(5) ?
C7A C6A H6A1 . . 107.5 ?
C5C C6A H6A1 . . 107.5 ?
C7A C6A H6A2 . . 107.5 ?
C5C C6A H6A2 . . 107.5 ?
H6A1 C6A H6A2 . . 107.0 ?
O2A C7A C8A . . 109.6(5) ?
O2A C7A C6A . . 111.0(5) ?
C8A C7A C6A . . 115.5(5) ?
O2A C7A H7A . . 106.7 ?
C8A C7A H7A . . 106.7 ?
C6A C7A H7A . . 106.7 ?
C9A C8A C7A . . 114.0(5) ?
C9A C8A C11A . . 125.3(6) ?
C7A C8A C11A . . 120.7(5) ?
C8A C9A C10C . . 116.6(6) ?
C8A C9A H9A . . 121.7 ?
C10C C9A H9A . . 121.7 ?
O1A C10C C9A . . 108.9(4) ?
O1A C10C C10D . . 111.7(4) ?
C9A C10C C10D . . 116.0(5) ?
O1A C10C H10C . . 106.5 ?
C9A C10C H10C . . 106.5 ?
C10D C10C H10C . . 106.5 ?
C10E C10D C10C . . 109.0(4) ?
C10E C10D C5C . . 112.3(5) ?
C10C C10D C5C . . 116.0(4) ?
C10E C10D H10D . . 106.3 ?
C10C C10D H10D . . 106.3 ?
C5C C10D H10D . . 106.3 ?
C10D C10E C1A . . 117.9(5) ?
C10D C10E C3C . . 115.0(4) ?
C1A C10E C3C . . 106.3(4) ?
C10D C10E H10E . . 105.5 ?
C1A C10E H10E . . 105.5 ?
C3C C10E H10E . . 105.5 ?
C8A C11A H11D . . 109.5 ?
C8A C11A H11E . . 109.5 ?
H11D C11A H11E . . 109.5 ?
C8A C11A H11F . . 109.5 ?
H11D C11A H11F . . 109.5 ?
H11E C11A H11F . . 109.5 ?
O3A C12A O3" . . 30.3(4) ?
O3A C12A C5C . . 108.2(4) ?
O3" C12A C5C . . 112.1(6) ?
O3A C12A H12C . . 110.1 ?
O3" C12A H12C . . 130.0 ?
C5C C12A H12C . . 110.1 ?
O3A C12A H12D . . 110.1 ?
O3" C12A H12D . . 81.0 ?
C5C C12A H12D . . 110.1 ?
H12C C12A H12D . . 108.4 ?
O4A C13A O3A . . 122.1(11) ?
O4A C13A C14A . . 121.1(13) ?
O3A C13A C14A . . 116.8(11) ?
O4" C13" O3" . . 119.9(14) ?
O4" C13" C14" . . 125.0(16) ?
O3" C13" C14" . . 114.0(16) ?
C13A C14A H14G . . 109.5 ?
C13A C14A H14H . . 109.5 ?
H14G C14A H14H . . 109.5 ?
C13A C14A H14I . . 109.5 ?
H14G C14A H14I . . 109.5 ?
H14H C14A H14I . . 109.5 ?
C13" C14" H14J . . 109.5 ?
C13" C14" H14K . . 109.5 ?
H14J C14" H14K . . 109.5 ?
C13" C14" H14L . . 109.5 ?
H14J C14" H14L . . 109.5 ?
H14K C14" H14L . . 109.5 ?
O5A C15A O6A . . 121.3(5) ?
O5A C15A C3C . . 122.4(5) ?
O6A C15A C3C . . 116.3(5) ?
C18A C17A C3B . . 113.5(5) ?
C18A C17A C19A . . 108.6(5) ?
C3B C17A C19A . . 110.6(4) ?
C18A C17A H17A . . 108.0 ?
C3B C17A H17A . . 108.0 ?
C19A C17A H17A . . 108.0 ?
C17A C18A H18D . . 109.5 ?
C17A C18A H18E . . 109.5 ?
H18D C18A H18E . . 109.5 ?
C17A C18A H18F . . 109.5 ?
H18D C18A H18F . . 109.5 ?
H18E C18A H18F . . 109.5 ?
C17A C19A H19D . . 109.5 ?
C17A C19A H19E . . 109.5 ?
H19D C19A H19E . . 109.5 ?
C17A C19A H19F . . 109.5 ?
H19D C19A H19F . . 109.5 ?
H19E C19A H19F . . 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 C10 . 1.440(6) ?
O1 O2 . 1.482(6) ?
O2 C7 . 1.444(6) ?
O3 C13 . 1.280(8) ?
O3 C12 . 1.466(7) ?
O4 C13 . 1.300(13) ?
O4' C13 . 1.252(15) ?
O5 C15 . 1.236(7) ?
O6 C15 . 1.291(6) ?
O6 H6 . 0.8400 ?
C1 C10B . 1.514(8) ?
C1 C2 . 1.535(8) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.544(8) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C17 . 1.525(8) ?
C3 C3A . 1.577(8) ?
C3 H3 . 1.0000 ?
C3A C4 . 1.526(8) ?
C3A C15 . 1.533(7) ?
C3A C10B . 1.564(8) ?
C4 C5 . 1.548(9) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C5A . 1.553(8) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5A C6 . 1.529(7) ?
C5A C12 . 1.555(8) ?
C5A C10A . 1.567(8) ?
C6 C7 . 1.548(8) ?
C6 H6C . 0.9900 ?
C6 H6D . 0.9900 ?
C7 C8 . 1.505(9) ?
C7 H7 . 1.0000 ?
C8 C9 . 1.332(9) ?
C8 C11 . 1.480(9) ?
C9 C10 . 1.499(8) ?
C9 H9 . 0.9500 ?
C10A C10B . 1.521(8) ?
C10A C10 . 1.563(7) ?
C10A H10A . 1.0000 ?
C10B H10B . 1.0000 ?
C10 H10 . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.507(15) ?
C13 C14' . 1.501(16) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C14' H14D . 0.9800 ?
C14' H14E . 0.9800 ?
C14' H14F . 0.9800 ?
C17 C18 . 1.524(9) ?
C17 C19 . 1.536(9) ?
C17 H17 . 1.0000 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
O1A C10C . 1.447(6) ?
O1A O2A . 1.474(5) ?
O2A C7A . 1.443(7) ?
O3A C13A . 1.334(16) ?
O3A C12A . 1.443(8) ?
O3" C13" . 1.385(19) ?
O3" C12A . 1.504(14) ?
O4A C13A . 1.200(13) ?
O4" C13" . 1.162(19) ?
O5A C15A . 1.255(7) ?
O6A C15A . 1.301(6) ?
O6A H6A . 0.8400 ?
C1A C10E . 1.520(7) ?
C1A C2A . 1.546(7) ?
C1A H1A1 . 0.9900 ?
C1A H1A2 . 0.9900 ?
C2A C3B . 1.556(8) ?
C2A H2A1 . 0.9900 ?
C2A H2A2 . 0.9900 ?
C3B C17A . 1.542(7) ?
C3B C3C . 1.564(8) ?
C3B H3B . 1.0000 ?
C3C C4A . 1.510(7) ?
C3C C15A . 1.517(7) ?
C3C C10E . 1.550(7) ?
C4A C5B . 1.543(8) ?
C4A H4A1 . 0.9900 ?
C4A H4A2 . 0.9900 ?
C5B C5C . 1.555(7) ?
C5B H5B1 . 0.9900 ?
C5B H5B2 . 0.9900 ?
C5C C12A . 1.542(8) ?
C5C C6A . 1.556(7) ?
C5C C10D . 1.575(8) ?
C6A C7A . 1.538(8) ?
C6A H6A1 . 0.9900 ?
C6A H6A2 . 0.9900 ?
C7A C8A . 1.489(8) ?
C7A H7A . 1.0000 ?
C8A C9A . 1.344(8) ?
C8A C11A . 1.506(8) ?
C9A C10C . 1.486(8) ?
C9A H9A . 0.9500 ?
C10C C10D . 1.562(7) ?
C10C H10C . 1.0000 ?
C10D C10E . 1.526(8) ?
C10D H10D . 1.0000 ?
C10E H10E . 1.0000 ?
C11A H11D . 0.9800 ?
C11A H11E . 0.9800 ?
C11A H11F . 0.9800 ?
C12A H12C . 0.9900 ?
C12A H12D . 0.9900 ?
C13A C14A . 1.466(18) ?
C13" C14" . 1.37(3) ?
C14A H14G . 0.9800 ?
C14A H14H . 0.9800 ?
C14A H14I . 0.9800 ?
C14" H14J . 0.9800 ?
C14" H14K . 0.9800 ?
C14" H14L . 0.9800 ?
C17A C18A . 1.514(8) ?
C17A C19A . 1.542(9) ?
C17A H17A . 1.0000 ?
C18A H18D . 0.9800 ?
C18A H18E . 0.9800 ?
C18A H18F . 0.9800 ?
C19A H19D . 0.9800 ?
C19A H19E . 0.9800 ?
C19A H19F . 0.9800 ?
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
O6 H6 O5A . 0.84 1.90 2.714(5) 162.1
O6A H6A O5 . 0.84 1.88 2.690(5) 160.9
C1A H1A2 O5A . 0.99 2.59 2.972(9) 103
C5 H5B O3 . 0.99 2.39 2.893(10) 110
C5B H5B1 O4A 1_545 0.99 2.37 3.257(14) 149
C5B H5B2 O3A . 0.99 2.22 2.751(13) 112
C10 H10 O2 2_546 1.00 2.34 3.259(9) 152
C10A H10A O3 . 1.00 2.39 2.894(6) 111
C10A H10A O5 . 1.00 2.50 3.134(9) 121
C10B H10B O1 . 1.00 2.41 2.763(9) 100
C10C H10C O2A 2_655 1.00 2.46 3.350(8) 147
C10D H10D O3A . 1.00 2.56 3.016(12) 107
C10D H10D O5A . 1.00 2.51 3.151(8) 122
C12 H12B O4 . 0.99 2.28 2.691(17) 103
C12A H12D O4A . 0.99 2.21 2.623(14) 103
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 O1 O2 C7 . . . . 10.9(5) ?
C10B C1 C2 C3 . . . . -3.8(6) ?
C1 C2 C3 C17 . . . . 158.9(4) ?
C1 C2 C3 C3A . . . . 28.4(5) ?
C17 C3 C3A C4 . . . . 77.6(6) ?
C2 C3 C3A C4 . . . . -155.7(4) ?
C17 C3 C3A C15 . . . . -49.4(7) ?
C2 C3 C3A C15 . . . . 77.3(5) ?
C17 C3 C3A C10B . . . . -167.7(5) ?
C2 C3 C3A C10B . . . . -41.0(5) ?
C15 C3A C4 C5 . . . . -62.5(6) ?
C10B C3A C4 C5 . . . . 60.2(5) ?
C3 C3A C4 C5 . . . . 171.8(4) ?
C3A C4 C5 C5A . . . . -53.1(6) ?
C4 C5 C5A C6 . . . . -84.2(6) ?
C4 C5 C5A C12 . . . . 161.9(5) ?
C4 C5 C5A C10A . . . . 40.0(6) ?
C12 C5A C6 C7 . . . . -76.6(6) ?
C5 C5A C6 C7 . . . . 171.6(5) ?
C10A C5A C6 C7 . . . . 47.3(7) ?
O1 O2 C7 C8 . . . . -58.8(5) ?
O1 O2 C7 C6 . . . . 71.0(5) ?
C5A C6 C7 O2 . . . . -92.1(6) ?
C5A C6 C7 C8 . . . . 32.3(8) ?
O2 C7 C8 C9 . . . . 53.4(6) ?
C6 C7 C8 C9 . . . . -72.5(6) ?
O2 C7 C8 C11 . . . . -128.9(5) ?
C6 C7 C8 C11 . . . . 105.2(6) ?
C11 C8 C9 C10 . . . . -176.6(5) ?
C7 C8 C9 C10 . . . . 0.9(7) ?
C6 C5A C10A C10B . . . . 85.2(6) ?
C12 C5A C10A C10B . . . . -154.2(4) ?
C5 C5A C10A C10B . . . . -37.5(6) ?
C6 C5A C10A C10 . . . . -39.0(7) ?
C12 C5A C10A C10 . . . . 81.7(5) ?
C5 C5A C10A C10 . . . . -161.6(4) ?
C2 C1 C10B C10A . . . . -153.8(4) ?
C2 C1 C10B C3A . . . . -22.9(5) ?
C10 C10A C10B C1 . . . . -53.1(6) ?
C5A C10A C10B C1 . . . . 178.6(4) ?
C10 C10A C10B C3A . . . . -179.5(4) ?
C5A C10A C10B C3A . . . . 52.2(6) ?
C4 C3A C10B C1 . . . . 163.0(4) ?
C15 C3A C10B C1 . . . . -75.2(6) ?
C3 C3A C10B C1 . . . . 40.0(5) ?
C4 C3A C10B C10A . . . . -63.8(6) ?
C15 C3A C10B C10A . . . . 57.9(6) ?
C3 C3A C10B C10A . . . . 173.2(5) ?
O2 O1 C10 C9 . . . . 41.4(6) ?
O2 O1 C10 C10A . . . . -87.5(5) ?
C8 C9 C10 O1 . . . . -49.3(6) ?
C8 C9 C10 C10A . . . . 77.7(6) ?
C10B C10A C10 O1 . . . . -44.8(6) ?
C5A C10A C10 O1 . . . . 81.8(6) ?
C10B C10A C10 C9 . . . . -170.8(5) ?
C5A C10A C10 C9 . . . . -44.2(7) ?
C13 O3 C12 C5A . . . . -144.2(6) ?
C6 C5A C12 O3 . . . . 175.9(4) ?
C5 C5A C12 O3 . . . . -68.8(5) ?
C10A C5A C12 O3 . . . . 52.7(6) ?
C12 O3 C13 O4' . . . . -29.3(14) ?
C12 O3 C13 O4 . . . . 16.1(12) ?
C12 O3 C13 C14 . . . . -173.9(10) ?
C12 O3 C13 C14' . . . . 164.1(10) ?
C4 C3A C15 O5 . . . . 139.8(6) ?
C10B C3A C15 O5 . . . . 20.9(8) ?
C3 C3A C15 O5 . . . . -89.6(7) ?
C4 C3A C15 O6 . . . . -44.8(7) ?
C10B C3A C15 O6 . . . . -163.7(5) ?
C3 C3A C15 O6 . . . . 85.9(6) ?
C2 C3 C17 C18 . . . . 177.3(5) ?
C3A C3 C17 C18 . . . . -61.7(7) ?
C2 C3 C17 C19 . . . . 54.7(7) ?
C3A C3 C17 C19 . . . . 175.7(6) ?
C10C O1A O2A C7A . . . . 2.6(5) ?
C10E C1A C2A C3B . . . . -1.5(5) ?
C1A C2A C3B C17A . . . . 157.3(4) ?
C1A C2A C3B C3C . . . . 26.5(5) ?
C17A C3B C3C C4A . . . . 77.4(6) ?
C2A C3B C3C C4A . . . . -155.2(4) ?
C17A C3B C3C C15A . . . . -48.8(6) ?
C2A C3B C3C C15A . . . . 78.6(5) ?
C17A C3B C3C C10E . . . . -167.5(5) ?
C2A C3B C3C C10E . . . . -40.2(5) ?
C15A C3C C4A C5B . . . . -63.1(5) ?
C10E C3C C4A C5B . . . . 60.5(5) ?
C3B C3C C4A C5B . . . . 172.0(4) ?
C3C C4A C5B C5C . . . . -53.5(6) ?
C4A C5B C5C C12A . . . . 162.7(5) ?
C4A C5B C5C C6A . . . . -82.1(6) ?
C4A C5B C5C C10D . . . . 40.2(6) ?
C12A C5C C6A C7A . . . . -78.7(6) ?
C5B C5C C6A C7A . . . . 168.1(5) ?
C10D C5C C6A C7A . . . . 45.1(7) ?
O1A O2A C7A C8A . . . . -52.1(5) ?
O1A O2A C7A C6A . . . . 76.7(5) ?
C5C C6A C7A O2A . . . . -89.1(6) ?
C5C C6A C7A C8A . . . . 36.5(7) ?
O2A C7A C8A C9A . . . . 51.0(6) ?
C6A C7A C8A C9A . . . . -75.4(7) ?
O2A C7A C8A C11A . . . . -130.5(5) ?
C6A C7A C8A C11A . . . . 103.2(6) ?
C7A C8A C9A C10C . . . . 1.3(7) ?
C11A C8A C9A C10C . . . . -177.1(6) ?
O2A O1A C10C C9A . . . . 47.6(6) ?
O2A O1A C10C C10D . . . . -81.8(5) ?
C8A C9A C10C O1A . . . . -51.0(7) ?
C8A C9A C10C C10D . . . . 76.0(6) ?
O1A C10C C10D C10E . . . . -41.8(6) ?
C9A C10C C10D C10E . . . . -167.4(5) ?
O1A C10C C10D C5C . . . . 86.2(6) ?
C9A C10C C10D C5C . . . . -39.4(7) ?
C12A C5C C10D C10E . . . . -155.1(4) ?
C5B C5C C10D C10E . . . . -37.5(6) ?
C6A C5C C10D C10E . . . . 84.2(5) ?
C12A C5C C10D C10C . . . . 78.6(5) ?
C5B C5C C10D C10C . . . . -163.8(4) ?
C6A C5C C10D C10C . . . . -42.1(6) ?
C10C C10D C10E C1A . . . . -51.2(6) ?
C5C C10D C10E C1A . . . . 178.8(4) ?
C10C C10D C10E C3C . . . . -178.0(4) ?
C5C C10D C10E C3C . . . . 52.0(6) ?
C2A C1A C10E C10D . . . . -155.3(4) ?
C2A C1A C10E C3C . . . . -24.5(5) ?
C4A C3C C10E C10D . . . . -63.8(6) ?
C15A C3C C10E C10D . . . . 58.1(6) ?
C3B C3C C10E C10D . . . . 172.7(4) ?
C4A C3C C10E C1A . . . . 163.7(4) ?
C15A C3C C10E C1A . . . . -74.4(5) ?
C3B C3C C10E C1A . . . . 40.2(5) ?
C13A O3A C12A O3" . . . . -0.6(11) ?
C13A O3A C12A C5C . . . . -103.2(9) ?
C13" O3" C12A O3A . . . . 34.6(10) ?
C13" O3" C12A C5C . . . . 123.2(11) ?
C5B C5C C12A O3A . . . . -56.5(6) ?
C6A C5C C12A O3A . . . . -172.8(5) ?
C10D C5C C12A O3A . . . . 65.0(6) ?
C5B C5C C12A O3" . . . . -88.6(7) ?
C6A C5C C12A O3" . . . . 155.1(6) ?
C10D C5C C12A O3" . . . . 32.9(7) ?
C12A O3A C13A O4A . . . . 0.2(16) ?
C12A O3A C13A C14A . . . . -177.1(9) ?
C12A O3" C13" O4" . . . . 7(2) ?
C12A O3" C13" C14" . . . . -161.5(14) ?
C4A C3C C15A O5A . . . . 141.8(5) ?
C10E C3C C15A O5A . . . . 22.2(7) ?
C3B C3C C15A O5A . . . . -87.7(6) ?
C4A C3C C15A O6A . . . . -41.2(6) ?
C10E C3C C15A O6A . . . . -160.8(5) ?
C3B C3C C15A O6A . . . . 89.3(5) ?
C2A C3B C17A C18A . . . . 174.7(5) ?
C3C C3B C17A C18A . . . . -62.5(7) ?
C2A C3B C17A C19A . . . . 52.4(6) ?
C3C C3B C17A C19A . . . . 175.1(5) ?
