#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:39:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178436 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/57/4025755.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_4025755
loop_
_publ_author_name
'Michael E. Jung'
'Rebecca M. Lui'
_publ_section_title
;
 Studies toward the Total Syntheses of Cucurbitacins B and D
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7146
_journal_page_last               7158
_journal_paper_doi               10.1021/jo101242e
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C26 H34 O6'
_chemical_formula_sum            'C26 H34 O6'
_chemical_formula_weight         442.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.395(3)
_cell_angle_beta                 102.435(3)
_cell_angle_gamma                117.966(2)
_cell_formula_units_Z            4
_cell_length_a                   13.449(2)
_cell_length_b                   14.006(3)
_cell_length_c                   14.786(5)
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      3.83
_cell_volume                     2301.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28162
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         10984
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+0.9102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                5709
_reflns_number_total             10984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101242e_si_004.cif
_cod_data_source_block           jung409sa-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2301.7(9)
_cod_database_code               4025755
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2478(2) 0.36430(19) 1.02788(16) 0.0433(6) Uani 1 1 d D . .
O2 O 0.2877(2) 0.2868(2) 0.90293(17) 0.0507(6) Uani 1 1 d . . .
O3 O 0.1144(3) 0.5179(2) 0.6175(2) 0.0889(11) Uani 1 1 d . A .
O4 O -0.1158(2) 0.3197(3) 0.65895(17) 0.0611(8) Uani 1 1 d . A .
O5 O -0.0925(2) 0.1091(2) 0.20383(17) 0.0490(6) Uani 1 1 d . . .
O6 O -0.2836(2) -0.0274(2) 0.12776(16) 0.0495(6) Uani 1 1 d . . .
C1 C 0.3604(9) 0.3706(8) 1.0725(7) 0.0480(15) Uani 0.40 1 d PD A 1
H1A H 0.3582 0.3401 1.1289 0.058 Uiso 0.40 1 calc PR A 1
H1B H 0.4290 0.4489 1.0927 0.058 Uiso 0.40 1 calc PR A 1
C1' C 0.3109(6) 0.3112(6) 1.0638(5) 0.0480(15) Uani 0.60 1 d PD A 2
H1C H 0.2556 0.2371 1.0708 0.058 Uiso 0.60 1 calc PR A 2
H1D H 0.3728 0.3593 1.1272 0.058 Uiso 0.60 1 calc PR A 2
C2 C 0.3643(3) 0.2976(3) 0.9908(3) 0.0498(9) Uani 1 1 d D A .
H2A H 0.4466 0.3313 0.9886 0.060 Uiso 1 1 calc R B 1
H2B H 0.3391 0.2221 1.0004 0.060 Uiso 1 1 calc R B 1
C3 C 0.2225(3) 0.3379(3) 0.9248(2) 0.0360(7) Uani 1 1 d . A .
C4 C 0.2679(3) 0.4472(3) 0.8968(2) 0.0402(8) Uani 1 1 d . . .
H4A H 0.2326 0.4891 0.9219 0.048 Uiso 1 1 calc R A .
H4B H 0.3553 0.4945 0.9277 0.048 Uiso 1 1 calc R . .
C5 C 0.2381(3) 0.4282(3) 0.7881(2) 0.0409(8) Uani 1 1 d . A .
H5A H 0.2806 0.3942 0.7634 0.049 Uiso 1 1 calc R . .
H5B H 0.2644 0.5013 0.7734 0.049 Uiso 1 1 calc R . .
C6 C 0.1033(3) 0.3494(2) 0.7386(2) 0.0292(6) Uani 1 1 d . . .
H6 H 0.0646 0.3845 0.7694 0.035 Uiso 1 1 calc R A .
C7 C 0.0690(3) 0.2407(2) 0.7654(2) 0.0296(6) Uani 1 1 d . A .
C8 C 0.0874(3) 0.2526(2) 0.8729(2) 0.0344(7) Uani 1 1 d . . .
C9 C 0.0537(4) 0.1409(3) 0.8969(3) 0.0495(9) Uani 1 1 d . A .
H9A H -0.0311 0.0863 0.8634 0.074 Uiso 1 1 calc R . .
H9B H 0.0701 0.1535 0.9669 0.074 Uiso 1 1 calc R . .
H9C H 0.1008 0.1113 0.8760 0.074 Uiso 1 1 calc R . .
C10 C 0.0140(3) 0.2969(3) 0.9097(2) 0.0411(8) Uani 1 1 d . A .
H10A H -0.0708 0.2450 0.8735 0.062 Uiso 1 1 calc R . .
H10B H 0.0384 0.3717 0.9006 0.062 Uiso 1 1 calc R . .
H10C H 0.0274 0.3023 0.9786 0.062 Uiso 1 1 calc R . .
C11 C 0.0412(3) 0.1468(3) 0.7026(2) 0.0361(7) Uani 1 1 d . . .
H11 H 0.0194 0.0814 0.7243 0.043 Uiso 1 1 calc R A .
C12 C 0.0414(3) 0.1354(3) 0.6009(2) 0.0442(9) Uani 1 1 d . A .
H12A H -0.0377 0.0723 0.5580 0.053 Uiso 1 1 calc R . .
H12B H 0.1007 0.1144 0.5937 0.053 Uiso 1 1 calc R . .
C13 C 0.0691(3) 0.2398(3) 0.5658(2) 0.0373(7) Uani 1 1 d . . .
H13 H 0.1547 0.2769 0.5699 0.045 Uiso 1 1 calc R A .
C14 C 0.0561(3) 0.3308(2) 0.6286(2) 0.0318(7) Uani 1 1 d . A .
C15 C 0.1339(4) 0.4429(3) 0.6105(3) 0.0595(11) Uani 1 1 d . . .
H15 H 0.2013 0.4534 0.5926 0.071 Uiso 1 1 calc R A .
C16 C -0.0710(3) 0.3109(3) 0.5993(2) 0.0357(7) Uani 1 1 d . . .
C17 C -0.1328(3) 0.2840(3) 0.4925(2) 0.0420(8) Uani 1 1 d . A .
H17A H -0.0912 0.3501 0.4692 0.050 Uiso 1 1 calc R . .
H17B H -0.2160 0.2652 0.4812 0.050 Uiso 1 1 calc R . .
C18 C -0.1307(3) 0.1833(2) 0.4381(2) 0.0303(7) Uani 1 1 d . . .
C19 C -0.0003(3) 0.2157(3) 0.4621(2) 0.0349(7) Uani 1 1 d . A .
C20 C 0.0104(3) 0.1573(3) 0.3729(2) 0.0471(9) Uani 1 1 d . . .
H20 H 0.0605 0.1223 0.3797 0.057 Uiso 1 1 calc R A .
C21 C -0.1089(3) 0.0970(3) 0.2963(2) 0.0383(8) Uani 1 1 d . A .
H21 H -0.1517 0.0152 0.2932 0.046 Uiso 1 1 calc R . .
C22 C -0.1769(3) 0.1507(3) 0.3273(2) 0.0369(7) Uani 1 1 d . A .
H22A H -0.2638 0.0963 0.3020 0.044 Uiso 1 1 calc R . .
H22B H -0.1593 0.2181 0.3043 0.044 Uiso 1 1 calc R . .
C23 C -0.2070(3) 0.0804(3) 0.4695(2) 0.0400(8) Uani 1 1 d . A .
H23A H -0.2028 0.0159 0.4392 0.060 Uiso 1 1 calc R . .
H23B H -0.2898 0.0619 0.4495 0.060 Uiso 1 1 calc R . .
H23C H -0.1770 0.0978 0.5400 0.060 Uiso 1 1 calc R . .
C24 C -0.1870(4) 0.0401(3) 0.1248(3) 0.0459(9) Uani 1 1 d . . .
C25 C -0.1569(4) 0.0561(4) 0.0342(3) 0.0632(11) Uani 1 1 d . . .
H25A H -0.2001 -0.0170 -0.0152 0.095 Uiso 1 1 calc R . .
H25B H -0.0711 0.0886 0.0478 0.095 Uiso 1 1 calc R . .
H25C H -0.1799 0.1071 0.0107 0.095 Uiso 1 1 calc R . .
C26 C 0.0679(4) 0.2831(3) 0.4026(3) 0.0558(10) Uani 1 1 d . A .
H26A H 0.0316 0.3166 0.3626 0.067 Uiso 1 1 calc R . .
H26B H 0.1558 0.3289 0.4305 0.067 Uiso 1 1 calc R . .
O1A O 0.4055(2) 0.1636(2) 0.16046(18) 0.0544(7) Uani 1 1 d . . .
O2A O 0.5550(3) 0.1682(3) 0.2735(2) 0.0777(10) Uani 1 1 d . . .
O3B O 0.5820(6) 0.5279(5) 0.6428(5) 0.0585(15) Uani 0.527(4) 1 d P C 2
O4B O 0.3359(5) 0.2637(6) 0.5799(5) 0.0569(14) Uani 0.527(4) 1 d PD C 2
O3A O 0.6332(7) 0.5481(5) 0.6062(5) 0.0585(15) Uani 0.473(4) 1 d P C 1
O4A O 0.3591(6) 0.3232(7) 0.5596(5) 0.0569(14) Uani 0.473(4) 1 d PD C 1
O5A O 0.7996(2) 0.35773(19) 0.97513(18) 0.0545(7) Uani 1 1 d . . .
O6A O 0.7195(3) 0.2188(3) 1.0403(2) 0.0882(11) Uani 1 1 d . . .
C1A C 0.4965(19) 0.1774(18) 0.1232(15) 0.071(4) Uani 0.470(13) 1 d P D 1
H1E H 0.5314 0.2507 0.1083 0.086 Uiso 0.470(13) 1 calc PR D 1
H1F H 0.4639 0.1166 0.0625 0.086 Uiso 0.470(13) 1 calc PR D 1
C2A C 0.5891(15) 0.1738(16) 0.1938(11) 0.065(3) Uani 0.470(13) 1 d P D 1
H2E H 0.5935 0.1067 0.1692 0.077 Uiso 0.470(13) 1 calc PR D 1
H2F H 0.6679 0.2424 0.2081 0.077 Uiso 0.470(13) 1 calc PR D 1
C1B C 0.4625(17) 0.1191(15) 0.1014(13) 0.071(4) Uani 0.530(13) 1 d P D 2
H1G H 0.4019 0.0462 0.0525 0.086 Uiso 0.530(13) 1 calc PR D 2
H1H H 0.5064 0.1737 0.0685 0.086 Uiso 0.530(13) 1 calc PR D 2
C2B C 0.5407(13) 0.1058(14) 0.1718(10) 0.065(3) Uani 0.530(13) 1 d P D 2
H2G H 0.6192 0.1373 0.1617 0.077 Uiso 0.530(13) 1 calc PR D 2
H2H H 0.5084 0.0247 0.1659 0.077 Uiso 0.530(13) 1 calc PR D 2
C3A C 0.4644(3) 0.1965(3) 0.2618(3) 0.0478(9) Uani 1 1 d . D .
C4A C 0.5218(3) 0.3233(3) 0.3031(3) 0.0662(13) Uani 1 1 d . . .
H4A1 H 0.4600 0.3433 0.2866 0.079 Uiso 1 1 calc R D .
H4A2 H 0.5817 0.3624 0.2719 0.079 Uiso 1 1 calc R . .
C5A C 0.5820(3) 0.3657(3) 0.4122(3) 0.0619(12) Uani 1 1 d . D .
H5A1 H 0.6109 0.4472 0.4349 0.074 Uiso 1 1 calc R . .
H5A2 H 0.6515 0.3562 0.4286 0.074 Uiso 1 1 calc R . .
C6A C 0.4950(3) 0.3008(2) 0.4633(3) 0.0401(8) Uani 1 1 d . . .
H6A H 0.4263 0.3123 0.4440 0.048 Uiso 1 1 calc R D .
C7A C 0.4472(3) 0.1769(2) 0.4204(2) 0.0332(7) Uani 1 1 d . D .
C8A C 0.3759(3) 0.1299(2) 0.3125(2) 0.0374(8) Uani 1 1 d . . .
C9A C 0.2690(3) 0.1454(3) 0.2900(3) 0.0464(9) Uani 1 1 d . D .
H9A1 H 0.2134 0.1019 0.3218 0.051 Uiso 1 1 calc R . .
H9A2 H 0.2288 0.1188 0.2199 0.051 Uiso 1 1 calc R . .
H9A3 H 0.2961 0.2255 0.3137 0.051 Uiso 1 1 calc R . .
C10A C 0.3272(4) 0.0028(3) 0.2724(3) 0.0609(11) Uani 1 1 d . D .
H10D H 0.3938 -0.0102 0.2807 0.067 Uiso 1 1 calc R . .
H10E H 0.2815 -0.0229 0.2035 0.067 Uiso 1 1 calc R . .
H10F H 0.2755 -0.0393 0.3075 0.067 Uiso 1 1 calc R . .
C11A C 0.4805(3) 0.1198(3) 0.4707(2) 0.0448(9) Uani 1 1 d . . .
H11A H 0.4475 0.0423 0.4393 0.054 Uiso 1 1 calc R D .
C12A C 0.5646(3) 0.1649(3) 0.5718(2) 0.0441(9) Uani 1 1 d . D .
H12C H 0.6307 0.1517 0.5714 0.053 Uiso 1 1 calc R . .
H12D H 0.5222 0.1215 0.6122 0.053 Uiso 1 1 calc R . .
C13A C 0.6173(3) 0.2902(2) 0.6188(2) 0.0328(7) Uani 1 1 d . . .
H13A H 0.6954 0.3306 0.6072 0.039 Uiso 1 1 calc R D .
C14A C 0.5441(2) 0.3411(2) 0.5754(2) 0.0454(8) Uani 1 1 d D C .
C15A C 0.6429(9) 0.4634(3) 0.5878(9) 0.046(2) Uani 0.473(4) 1 d PD C 1
H15A H 0.7160 0.4749 0.5810 0.055 Uiso 0.473(4) 1 calc PR C 1
C16A C 0.4507(5) 0.3459(6) 0.6186(4) 0.0454(8) Uani 0.473(4) 1 d PD C 1
C17A C 0.4987(8) 0.3643(7) 0.7287(5) 0.0800(10) Uani 0.473(4) 1 d PD C 1
H17C H 0.4347 0.3569 0.7553 0.096 Uiso 0.473(4) 1 calc PR C 1
H17D H 0.5652 0.4436 0.7571 0.096 Uiso 0.473(4) 1 calc PR C 1
C15B C 0.6209(8) 0.4711(2) 0.6190(8) 0.046(2) Uani 0.527(4) 1 d PD C 2
H15B H 0.7035 0.5074 0.6272 0.055 Uiso 0.527(4) 1 calc PR C 2
C16B C 0.4444(4) 0.3074(5) 0.6225(4) 0.0454(8) Uani 0.527(4) 1 d PD C 2
C17B C 0.4692(7) 0.3426(7) 0.7330(4) 0.0800(10) Uani 0.527(4) 1 d PD C 2
H17E H 0.5151 0.4257 0.7605 0.096 Uiso 0.527(4) 1 calc PR C 2
H17F H 0.3945 0.3105 0.7493 0.096 Uiso 0.527(4) 1 calc PR C 2
C18A C 0.5435(3) 0.2896(4) 0.7677(3) 0.0800(10) Uani 1 1 d D . .
C19A C 0.6454(3) 0.3206(2) 0.7274(2) 0.0346(7) Uani 1 1 d . C .
C20A C 0.7419(3) 0.3190(3) 0.8006(2) 0.0429(8) Uani 1 1 d . . .
H20A H 0.7883 0.2874 0.7781 0.052 Uiso 1 1 calc R C .
C21A C 0.7003(4) 0.2918(3) 0.8839(3) 0.0526(10) Uani 1 1 d . C .
H21A H 0.6655 0.2094 0.8770 0.063 Uiso 1 1 calc R . .
C22A C 0.6039(4) 0.3207(4) 0.8776(3) 0.0737(14) Uani 1 1 d . C .
H22C H 0.6387 0.4019 0.9088 0.088 Uiso 1 1 calc R . .
H22D H 0.5466 0.2758 0.9086 0.088 Uiso 1 1 calc R . .
C23A C 0.4495(3) 0.1624(4) 0.7349(3) 0.0800(10) Uani 1 1 d . C 1
H23D H 0.3963 0.1468 0.7740 0.088 Uiso 1 1 calc R C 1
H23E H 0.4894 0.1195 0.7434 0.088 Uiso 1 1 calc R C 1
H23F H 0.4031 0.1401 0.6667 0.088 Uiso 1 1 calc R C 1
C24A C 0.7987(4) 0.3097(3) 1.0460(3) 0.0509(9) Uani 1 1 d . . .
C25A C 0.9071(4) 0.3802(3) 1.1314(3) 0.0580(10) Uani 1 1 d . . .
H25D H 0.8856 0.4038 1.1862 0.064 Uiso 1 1 calc R . .
H25E H 0.9633 0.4470 1.1168 0.064 Uiso 1 1 calc R . .
H25F H 0.9441 0.3365 1.1480 0.064 Uiso 1 1 calc R . .
C26A C 0.7603(3) 0.4285(3) 0.7858(3) 0.0423(8) Uani 1 1 d . C .
H26C H 0.8174 0.4663 0.7521 0.051 Uiso 1 1 calc R . .
H26D H 0.7578 0.4802 0.8374 0.051 Uiso 1 1 calc R . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 C1' 107.2(3) . . ?
C3 O1 C1 108.6(5) . . ?
C2 O2 C3 108.2(2) . . ?
C24 O5 C21 116.7(3) . . ?
O1 C1 C2 100.9(6) . . ?
O1 C1 H1A 111.6 . . ?
C2 C1 H1A 111.6 . . ?
O1 C1 H1B 111.6 . . ?
C2 C1 H1B 111.6 . . ?
H1A C1 H1B 109.4 . . ?
O1 C1' C2 104.3(4) . . ?
O1 C1' H1C 110.9 . . ?
C2 C1' H1C 110.9 . . ?
O1 C1' H1D 110.9 . . ?
C2 C1' H1D 110.9 . . ?
H1C C1' H1D 108.9 . . ?
O2 C2 C1' 105.6(3) . . ?
O2 C2 C1 109.6(4) . . ?
O2 C2 H2A 109.8 . . ?
C1' C2 H2A 134.8 . . ?
C1 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
C1' C2 H2B 84.7 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 O1 106.6(2) . . ?
O2 C3 C4 108.9(3) . . ?
O1 C3 C4 108.5(2) . . ?
O2 C3 C8 109.2(2) . . ?
O1 C3 C8 110.0(3) . . ?
C4 C3 C8 113.3(2) . . ?
C5 C4 C3 112.8(3) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 109.7(3) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C5 107.0(2) . . ?
C7 C6 C14 113.2(2) . . ?
C5 C6 C14 116.4(2) . . ?
C7 C6 H6 106.6 . . ?
C5 C6 H6 106.6 . . ?
C14 C6 H6 106.6 . . ?
C11 C7 C6 122.0(3) . . ?
C11 C7 C8 122.9(3) . . ?
C6 C7 C8 114.5(2) . . ?
C7 C8 C9 112.6(3) . . ?
C7 C8 C10 112.1(2) . . ?
C9 C8 C10 107.3(3) . . ?
C7 C8 C3 105.4(2) . . ?
C9 C8 C3 109.2(3) . . ?
C10 C8 C3 110.2(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 125.5(3) . . ?
C7 C11 H11 117.3 . . ?
C12 C11 H11 117.3 . . ?
C11 C12 C13 116.2(3) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C19 C13 C12 115.0(3) . . ?
C19 C13 C14 107.3(2) . . ?
C12 C13 C14 115.1(3) . . ?
C19 C13 H13 106.2 . . ?
C12 C13 H13 106.2 . . ?
C14 C13 H13 106.2 . . ?
C15 C14 C16 105.4(3) . . ?
C15 C14 C6 106.0(2) . . ?
C16 C14 C6 110.4(2) . . ?
C15 C14 C13 106.8(3) . . ?
C16 C14 C13 114.0(2) . . ?
C6 C14 C13 113.6(2) . . ?
O3 C15 C14 123.5(4) . . ?
O3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O4 C16 C17 122.4(3) . . ?
O4 C16 C14 120.8(3) . . ?
C17 C16 C14 116.7(3) . . ?
C16 C17 C18 108.4(2) . . ?
C16 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C17 107.5(3) . . ?
C19 C18 C22 104.1(2) . . ?
C17 C18 C22 116.5(2) . . ?
C19 C18 C23 113.5(2) . . ?
C17 C18 C23 107.7(3) . . ?
C22 C18 C23 107.8(3) . . ?
C13 C19 C26 116.8(3) . . ?
C13 C19 C20 126.6(3) . . ?
C13 C19 C18 118.1(2) . . ?
C26 C19 C18 116.3(3) . . ?
C20 C19 C18 106.8(3) . . ?
C21 C20 C26 114.0(3) . . ?
C21 C20 C19 107.4(3) . . ?
C21 C20 H20 120.2 . . ?
C26 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O5 C21 C20 109.0(3) . . ?
O5 C21 C22 112.7(2) . . ?
C20 C21 C22 106.0(3) . . ?
O5 C21 H21 109.7 . . ?
C20 C21 H21 109.7 . . ?
C22 C21 H21 109.7 . . ?
C21 C22 C18 103.6(2) . . ?
C21 C22 H22A 111.0 . . ?
C18 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C18 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 O5 123.3(3) . . ?
O6 C24 C25 125.2(4) . . ?
O5 C24 C25 111.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 117.7 . . ?
C19 C26 H26A 117.7 . . ?
C20 C26 H26B 117.7 . . ?
C19 C26 H26B 117.7 . . ?
H26A C26 H26B 114.8 . . ?
C1A O1A C3A 101.9(9) . . ?
C3A O1A C1B 112.4(7) . . ?
C2A O2A C3A 107.6(6) . . ?
C3A O2A C2B 107.1(5) . . ?
C24A O5A C21A 117.4(3) . . ?
O1A C1A C2A 109.9(17) . . ?
O1A C1A H1E 109.7 . . ?
C2A C1A H1E 109.7 . . ?
O1A C1A H1F 109.7 . . ?
C2A C1A H1F 109.7 . . ?
H1E C1A H1F 108.2 . . ?
O2A C2A C1A 104.7(13) . . ?
O2A C2A H2E 110.8 . . ?
C1A C2A H2E 110.8 . . ?
O2A C2A H2F 110.8 . . ?
C1A C2A H2F 110.8 . . ?
H2E C2A H2F 108.9 . . ?
C2B C1B O1A 103.1(12) . . ?
C2B C1B H1G 111.1 . . ?
O1A C1B H1G 111.2 . . ?
C2B C1B H1H 111.1 . . ?
O1A C1B H1H 111.1 . . ?
H1G C1B H1H 109.1 . . ?
C1B C2B O2A 109.0(10) . . ?
C1B C2B H2G 109.9 . . ?
O2A C2B H2G 109.9 . . ?
C1B C2B H2H 109.9 . . ?
O2A C2B H2H 109.9 . . ?
H2G C2B H2H 108.3 . . ?
O1A C3A O2A 106.4(3) . . ?
O1A C3A C4A 109.8(3) . . ?
O2A C3A C4A 109.5(3) . . ?
O1A C3A C8A 110.3(3) . . ?
O2A C3A C8A 109.0(2) . . ?
C4A C3A C8A 111.6(3) . . ?
C3A C4A C5A 113.7(3) . . ?
C3A C4A H4A1 108.8 . . ?
C5A C4A H4A1 108.8 . . ?
C3A C4A H4A2 108.8 . . ?
C5A C4A H4A2 108.8 . . ?
H4A1 C4A H4A2 107.7 . . ?
C4A C5A C6A 110.7(3) . . ?
C4A C5A H5A1 109.5 . . ?
C6A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
C6A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 108.1 . . ?
C7A C6A C5A 107.0(3) . . ?
C7A C6A C14A 114.0(2) . . ?
C5A C6A C14A 115.6(3) . . ?
C7A C6A H6A 106.5 . . ?
C5A C6A H6A 106.5 . . ?
C14A C6A H6A 106.5 . . ?
C11A C7A C6A 120.9(3) . . ?
C11A C7A C8A 123.5(3) . . ?
C6A C7A C8A 114.9(2) . . ?
C7A C8A C9A 112.0(3) . . ?
C7A C8A C10A 113.0(3) . . ?
C9A C8A C10A 106.8(3) . . ?
C7A C8A C3A 105.3(3) . . ?
C9A C8A C3A 110.5(3) . . ?
C10A C8A C3A 109.2(3) . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C11A C12A 126.7(3) . . ?
C7A C11A H11A 116.7 . . ?
C12A C11A H11A 116.7 . . ?
C11A C12A C13A 114.9(2) . . ?
C11A C12A H12C 108.5 . . ?
C13A C12A H12C 108.5 . . ?
C11A C12A H12D 108.5 . . ?
C13A C12A H12D 108.5 . . ?
H12C C12A H12D 107.5 . . ?
C19A C13A C12A 113.6(2) . . ?
C19A C13A C14A 108.9(2) . . ?
C12A C13A C14A 115.4(3) . . ?
C19A C13A H13A 106.1 . . ?
C12A C13A H13A 106.1 . . ?
C14A C13A H13A 106.1 . . ?
C16A C14A C15B 86.9(4) . . ?
C16A C14A C15A 108.6(4) . . ?
C15B C14A C16B 102.8(4) . . ?
C15A C14A C16B 125.6(4) . . ?
C16A C14A C13A 120.7(4) . . ?
C15B C14A C13A 108.0(5) . . ?
C15A C14A C13A 102.1(6) . . ?
C16B C14A C13A 104.8(3) . . ?
C16A C14A C6A 111.2(3) . . ?
C15B C14A C6A 114.2(5) . . ?
C15A C14A C6A 98.0(5) . . ?
C16B C14A C6A 113.0(3) . . ?
C13A C14A C6A 113.1(2) . . ?
O3A C15A C14A 124.6(8) . . ?
O3A C15A H15A 117.7 . . ?
C14A C15A H15A 117.7 . . ?
O4A C16A C14A 115.0(5) . . ?
O4A C16A C17A 137.8(5) . . ?
C14A C16A C17A 106.6(5) . . ?
C16A C17A C18A 121.0(6) . . ?
C16A C17A H17C 107.1 . . ?
C18A C17A H17C 107.1 . . ?
C16A C17A H17D 107.1 . . ?
C18A C17A H17D 107.1 . . ?
H17C C17A H17D 106.8 . . ?
O3B C15B C14A 123.6(7) . . ?
O3B C15B H15B 118.2 . . ?
C14A C15B H15B 118.2 . . ?
O4B C16B C17B 109.1(5) . . ?
O4B C16B C14A 126.7(5) . . ?
C17B C16B C14A 123.4(5) . . ?
C18A C17B C16B 100.6(4) . . ?
C18A C17B H17E 111.6 . . ?
C16B C17B H17E 111.6 . . ?
C18A C17B H17F 111.6 . . ?
C16B C17B H17F 111.6 . . ?
H17E C17B H17F 109.4 . . ?
C19A C18A C23A 114.2(3) . . ?
C19A C18A C22A 103.7(3) . . ?
C23A C18A C22A 106.4(4) . . ?
C19A C18A C17B 112.5(4) . . ?
C23A C18A C17B 102.8(5) . . ?
C22A C18A C17B 117.5(4) . . ?
C19A C18A C17A 98.8(4) . . ?
C23A C18A C17A 114.7(5) . . ?
C22A C18A C17A 118.6(4) . . ?
C26A C19A C13A 116.7(3) . . ?
C13A C19A C20A 126.5(3) . . ?
C26A C19A C18A 115.8(3) . . ?
C13A C19A C18A 118.6(3) . . ?
C20A C19A C18A 106.5(3) . . ?
C21A C20A C26A 114.6(3) . . ?
C21A C20A C19A 107.9(3) . . ?
C21A C20A H20A 119.8 . . ?
C26A C20A H20A 119.8 . . ?
C19A C20A H20A 119.8 . . ?
O5A C21A C20A 110.3(3) . . ?
O5A C21A C22A 112.1(3) . . ?
C20A C21A C22A 105.1(3) . . ?
O5A C21A H21A 109.8 . . ?
C20A C21A H21A 109.8 . . ?
C22A C21A H21A 109.8 . . ?
C21A C22A C18A 103.3(3) . . ?
C21A C22A H22C 111.1 . . ?
C18A C22A H22C 111.1 . . ?
C21A C22A H22D 111.1 . . ?
C18A C22A H22D 111.1 . . ?
H22C C22A H22D 109.1 . . ?
C18A C23A H23D 109.5 . . ?
C18A C23A H23E 109.5 . . ?
C18A C23A H23F 109.5 . . ?
O6A C24A O5A 123.3(4) . . ?
O6A C24A C25A 124.1(4) . . ?
O5A C24A C25A 112.6(4) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C20A C26A H26C 117.7 . . ?
C19A C26A H26C 117.7 . . ?
C20A C26A H26D 117.7 . . ?
C19A C26A H26D 117.7 . . ?
H26C C26A H26D 114.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.438(4) . ?
O1 C1' 1.438(6) . ?
O1 C1 1.471(9) . ?
O2 C2 1.411(4) . ?
O2 C3 1.424(4) . ?
O3 C15 1.192(5) . ?
O4 C16 1.193(4) . ?
O5 C24 1.339(4) . ?
O5 C21 1.452(4) . ?
O6 C24 1.212(4) . ?
C1 C2 1.492(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1' C2 1.455(7) . ?
C1' H1C 0.9900 . ?
C1' H1D 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(4) . ?
C3 C8 1.554(5) . ?
C4 C5 1.520(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(4) . ?
C6 C14 1.546(4) . ?
C6 H6 1.0000 . ?
C7 C11 1.328(4) . ?
C7 C8 1.526(4) . ?
C8 C9 1.532(4) . ?
C8 C10 1.538(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.488(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.530(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C19 1.508(4) . ?
C13 C14 1.566(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.528(4) . ?
C14 C16 1.546(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.513(4) . ?
C17 C18 1.534(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.532(4) . ?
C18 C22 1.535(4) . ?
C18 C23 1.536(4) . ?
C19 C26 1.511(5) . ?
C19 C20 1.519(4) . ?
C20 C21 1.496(5) . ?
C20 C26 1.498(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.530(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.498(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O1A C1A 1.39(2) . ?
O1A C3A 1.424(4) . ?
O1A C1B 1.521(18) . ?
O2A C2A 1.353(15) . ?
O2A C3A 1.433(4) . ?
O2A C2B 1.548(14) . ?
O3B C15B 1.192(10) . ?
O4B C16B 1.246(7) . ?
O3A C15A 1.251(10) . ?
O4A C16A 1.211(8) . ?
O5A C24A 1.324(4) . ?
O5A C21A 1.470(5) . ?
O6A C24A 1.192(5) . ?
C1A C2A 1.47(3) . ?
C1A H1E 0.9900 . ?
C1A H1F 0.9900 . ?
C2A H2E 0.9900 . ?
C2A H2F 0.9900 . ?
C1B C2B 1.41(2) . ?
C1B H1G 0.9900 . ?
C1B H1H 0.9900 . ?
C2B H2G 0.9900 . ?
C2B H2H 0.9900 . ?
C3A C4A 1.522(6) . ?
C3A C8A 1.548(5) . ?
C4A C5A 1.522(6) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.533(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.512(4) . ?
C6A C14A 1.553(5) . ?
C6A H6A 1.0000 . ?
C7A C11A 1.326(4) . ?
C7A C8A 1.531(5) . ?
C8A C9A 1.527(4) . ?
C8A C10A 1.543(4) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.497(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.526(4) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C19A 1.514(4) . ?
C13A C14A 1.553(4) . ?
C13A H13A 1.0000 . ?
C14A C16A 1.5489(10) . ?
C14A C15B 1.5501(11) . ?
C14A C15A 1.5504(11) . ?
C14A C16B 1.5515(11) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.5502(11) . ?
C17A C18A 1.5508(10) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.5500(11) . ?
C17B C18A 1.5488(10) . ?
C17B H17E 0.9900 . ?
C17B H17F 0.9900 . ?
C18A C19A 1.513(5) . ?
C18A C23A 1.543(6) . ?
C18A C22A 1.544(6) . ?
C19A C26A 1.507(4) . ?
C19A C20A 1.513(5) . ?
C20A C21A 1.487(5) . ?
C20A C26A 1.493(4) . ?
C20A H20A 1.0000 . ?
C21A C22A 1.518(6) . ?
C21A H21A 1.0000 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A C25A 1.480(6) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 O1 C1 C2 -24.7(7) . . . . ?
C1' O1 C1 C2 67.6(9) . . . . ?
C3 O1 C1' C2 23.7(5) . . . . ?
C1 O1 C1' C2 -73.9(11) . . . . ?
C3 O2 C2 C1' 23.5(4) . . . . ?
C3 O2 C2 C1 -7.3(6) . . . . ?
O1 C1' C2 O2 -28.9(5) . . . . ?
O1 C1' C2 C1 73.5(10) . . . . ?
O1 C1 C2 O2 19.4(8) . . . . ?
O1 C1 C2 C1' -67.7(9) . . . . ?
C2 O2 C3 O1 -8.7(3) . . . . ?
C2 O2 C3 C4 108.3(3) . . . . ?
C2 O2 C3 C8 -127.5(3) . . . . ?
C1' O1 C3 O2 -9.8(4) . . . . ?
C1 O1 C3 O2 21.7(5) . . . . ?
C1' O1 C3 C4 -127.0(4) . . . . ?
C1 O1 C3 C4 -95.6(5) . . . . ?
C1' O1 C3 C8 108.5(4) . . . . ?
C1 O1 C3 C8 139.9(5) . . . . ?
O2 C3 C4 C5 68.1(3) . . . . ?
O1 C3 C4 C5 -176.1(3) . . . . ?
C8 C3 C4 C5 -53.6(4) . . . . ?
C3 C4 C5 C6 55.4(3) . . . . ?
C4 C5 C6 C7 -58.4(3) . . . . ?
C4 C5 C6 C14 173.9(2) . . . . ?
C5 C6 C7 C11 -106.5(3) . . . . ?
C14 C6 C7 C11 23.0(4) . . . . ?
C5 C6 C7 C8 64.5(3) . . . . ?
C14 C6 C7 C8 -166.0(2) . . . . ?
C11 C7 C8 C9 -7.9(4) . . . . ?
C6 C7 C8 C9 -178.9(3) . . . . ?
C11 C7 C8 C10 -129.1(3) . . . . ?
C6 C7 C8 C10 60.0(3) . . . . ?
C11 C7 C8 C3 111.0(3) . . . . ?
C6 C7 C8 C3 -59.9(3) . . . . ?
O2 C3 C8 C7 -69.3(3) . . . . ?
O1 C3 C8 C7 174.0(2) . . . . ?
C4 C3 C8 C7 52.4(3) . . . . ?
O2 C3 C8 C9 52.0(3) . . . . ?
O1 C3 C8 C9 -64.7(3) . . . . ?
C4 C3 C8 C9 173.6(3) . . . . ?
O2 C3 C8 C10 169.6(2) . . . . ?
O1 C3 C8 C10 52.9(3) . . . . ?
C4 C3 C8 C10 -68.8(3) . . . . ?
C6 C7 C11 C12 0.9(5) . . . . ?
C8 C7 C11 C12 -169.4(3) . . . . ?
C7 C11 C12 C13 -3.8(5) . . . . ?
C11 C12 C13 C19 -143.0(3) . . . . ?
C11 C12 C13 C14 -17.4(4) . . . . ?
C7 C6 C14 C15 -159.3(3) . . . . ?
C5 C6 C14 C15 -34.8(4) . . . . ?
C7 C6 C14 C16 87.1(3) . . . . ?
C5 C6 C14 C16 -148.4(2) . . . . ?
C7 C6 C14 C13 -42.4(3) . . . . ?
C5 C6 C14 C13 82.1(3) . . . . ?
C19 C13 C14 C15 -73.8(3) . . . . ?
C12 C13 C14 C15 156.7(3) . . . . ?
C19 C13 C14 C16 42.1(3) . . . . ?
C12 C13 C14 C16 -87.4(3) . . . . ?
C19 C13 C14 C6 169.7(2) . . . . ?
C12 C13 C14 C6 40.3(4) . . . . ?
C16 C14 C15 O3 30.9(5) . . . . ?
C6 C14 C15 O3 -86.2(4) . . . . ?
C13 C14 C15 O3 152.4(4) . . . . ?
C15 C14 C16 O4 -108.3(4) . . . . ?
C6 C14 C16 O4 5.7(4) . . . . ?
C13 C14 C16 O4 135.0(3) . . . . ?
C15 C14 C16 C17 69.8(3) . . . . ?
C6 C14 C16 C17 -176.2(2) . . . . ?
C13 C14 C16 C17 -47.0(4) . . . . ?
O4 C16 C17 C18 -128.1(3) . . . . ?
C14 C16 C17 C18 53.9(4) . . . . ?
C16 C17 C18 C19 -57.2(3) . . . . ?
C16 C17 C18 C22 -173.5(3) . . . . ?
C16 C17 C18 C23 65.4(3) . . . . ?
C12 C13 C19 C26 -137.4(3) . . . . ?
C14 C13 C19 C26 93.1(3) . . . . ?
C12 C13 C19 C20 -67.2(4) . . . . ?
C14 C13 C19 C20 163.3(3) . . . . ?
C12 C13 C19 C18 76.3(4) . . . . ?
C14 C13 C19 C18 -53.2(3) . . . . ?
C17 C18 C19 C13 62.8(3) . . . . ?
C22 C18 C19 C13 -173.1(3) . . . . ?
C23 C18 C19 C13 -56.2(4) . . . . ?
C17 C18 C19 C26 -83.7(3) . . . . ?
C22 C18 C19 C26 40.4(4) . . . . ?
C23 C18 C19 C26 157.3(3) . . . . ?
C17 C18 C19 C20 -147.2(3) . . . . ?
C22 C18 C19 C20 -23.0(3) . . . . ?
C23 C18 C19 C20 93.8(3) . . . . ?
C13 C19 C20 C21 149.6(3) . . . . ?
C26 C19 C20 C21 -108.1(3) . . . . ?
C18 C19 C20 C21 2.9(4) . . . . ?
C13 C19 C20 C26 -102.2(4) . . . . ?
C18 C19 C20 C26 111.0(3) . . . . ?
C24 O5 C21 C20 165.4(3) . . . . ?
C24 O5 C21 C22 -77.1(4) . . . . ?
C26 C20 C21 O5 75.8(3) . . . . ?
C19 C20 C21 O5 140.2(3) . . . . ?
C26 C20 C21 C22 -45.8(4) . . . . ?
C19 C20 C21 C22 18.6(4) . . . . ?
O5 C21 C22 C18 -152.0(3) . . . . ?
C20 C21 C22 C18 -32.8(3) . . . . ?
C19 C18 C22 C21 34.0(3) . . . . ?
C17 C18 C22 C21 152.1(3) . . . . ?
C23 C18 C22 C21 -86.8(3) . . . . ?
C21 O5 C24 O6 2.3(5) . . . . ?
C21 O5 C24 C25 -176.6(3) . . . . ?
C21 C20 C26 C19 96.9(3) . . . . ?
C13 C19 C26 C20 118.4(3) . . . . ?
C18 C19 C26 C20 -94.6(3) . . . . ?
C3A O1A C1A C2A 22.1(13) . . . . ?
C1B O1A C1A C2A -94(4) . . . . ?
C3A O2A C2A C1A -14.1(12) . . . . ?
C2B O2A C2A C1A 80.1(19) . . . . ?
O1A C1A C2A O2A -5.3(14) . . . . ?
C1A O1A C1B C2B 83(3) . . . . ?
C3A O1A C1B C2B 11.4(13) . . . . ?
O1A C1B C2B O2A -13.8(13) . . . . ?
C2A O2A C2B C1B -84(2) . . . . ?
C3A O2A C2B C1B 12.4(12) . . . . ?
C1A O1A C3A O2A -30.4(10) . . . . ?
C1B O1A C3A O2A -3.9(9) . . . . ?
C1A O1A C3A C4A 88.0(10) . . . . ?
C1B O1A C3A C4A 114.5(9) . . . . ?
C1A O1A C3A C8A -148.5(10) . . . . ?
C1B O1A C3A C8A -122.0(9) . . . . ?
C2A O2A C3A O1A 28.8(9) . . . . ?
C2B O2A C3A O1A -4.7(7) . . . . ?
C2A O2A C3A C4A -89.9(9) . . . . ?
C2B O2A C3A C4A -123.4(7) . . . . ?
C2A O2A C3A C8A 147.7(9) . . . . ?
C2B O2A C3A C8A 114.2(7) . . . . ?
O1A C3A C4A C5A 177.2(3) . . . . ?
O2A C3A C4A C5A -66.3(4) . . . . ?
C8A C3A C4A C5A 54.5(4) . . . . ?
C3A C4A C5A C6A -54.1(5) . . . . ?
C4A C5A C6A C7A 55.1(4) . . . . ?
C4A C5A C6A C14A -176.7(3) . . . . ?
C5A C6A C7A C11A 108.0(3) . . . . ?
C14A C6A C7A C11A -21.2(4) . . . . ?
C5A C6A C7A C8A -62.8(3) . . . . ?
C14A C6A C7A C8A 168.1(2) . . . . ?
C11A C7A C8A C9A 131.1(3) . . . . ?
C6A C7A C8A C9A -58.4(3) . . . . ?
C11A C7A C8A C10A 10.4(5) . . . . ?
C6A C7A C8A C10A -179.1(3) . . . . ?
C11A C7A C8A C3A -108.7(3) . . . . ?
C6A C7A C8A C3A 61.8(3) . . . . ?
O1A C3A C8A C7A -177.0(2) . . . . ?
O2A C3A C8A C7A 66.5(3) . . . . ?
C4A C3A C8A C7A -54.6(3) . . . . ?
O1A C3A C8A C9A -55.7(4) . . . . ?
O2A C3A C8A C9A -172.3(3) . . . . ?
C4A C3A C8A C9A 66.6(3) . . . . ?
O1A C3A C8A C10A 61.4(4) . . . . ?
O2A C3A C8A C10A -55.1(4) . . . . ?
C4A C3A C8A C10A -176.2(3) . . . . ?
C6A C7A C11A C12A 0.4(5) . . . . ?
C8A C7A C11A C12A 170.4(3) . . . . ?
C7A C11A C12A C13A -1.1(5) . . . . ?
C11A C12A C13A C19A 149.5(3) . . . . ?
C11A C12A C13A C14A 22.8(4) . . . . ?
C19A C13A C14A C16A -36.5(4) . . . . ?
C12A C13A C14A C16A 92.6(4) . . . . ?
C19A C13A C14A C15B 60.8(5) . . . . ?
C12A C13A C14A C15B -170.1(5) . . . . ?
C19A C13A C14A C15A 83.9(5) . . . . ?
C12A C13A C14A C15A -147.0(5) . . . . ?
C19A C13A C14A C16B -48.3(3) . . . . ?
C12A C13A C14A C16B 80.8(4) . . . . ?
C19A C13A C14A C6A -171.8(2) . . . . ?
C12A C13A C14A C6A -42.7(3) . . . . ?
C7A C6A C14A C16A -98.3(4) . . . . ?
C5A C6A C14A C16A 137.1(4) . . . . ?
C7A C6A C14A C15B 165.4(5) . . . . ?
C5A C6A C14A C15B 40.8(5) . . . . ?
C7A C6A C14A C15A 148.2(5) . . . . ?
C5A C6A C14A C15A 23.6(5) . . . . ?
C7A C6A C14A C16B -77.5(4) . . . . ?
C5A C6A C14A C16B 157.8(3) . . . . ?
C7A C6A C14A C13A 41.3(3) . . . . ?
C5A C6A C14A C13A -83.3(3) . . . . ?
C16A C14A C15A O3A -16.6(14) . . . . ?
C15B C14A C15A O3A -37.5(16) . . . . ?
C16B C14A C15A O3A -26.8(16) . . . . ?
C13A C14A C15A O3A -145.2(11) . . . . ?
C6A C14A C15A O3A 99.0(12) . . . . ?
C15B C14A C16A O4A 111.6(8) . . . . ?
C15A C14A C16A O4A 103.5(8) . . . . ?
C16B C14A C16A O4A -102.4(14) . . . . ?
C13A C14A C16A O4A -139.2(6) . . . . ?
C6A C14A C16A O4A -3.2(7) . . . . ?
C15B C14A C16A C17A -75.9(7) . . . . ?
C15A C14A C16A C17A -83.9(8) . . . . ?
C16B C14A C16A C17A 70.1(12) . . . . ?
C13A C14A C16A C17A 33.3(6) . . . . ?
C6A C14A C16A C17A 169.4(4) . . . . ?
O4A C16A C17A C18A 120.5(10) . . . . ?
C14A C16A C17A C18A -49.4(8) . . . . ?
C16A C14A C15B O3B -18.8(11) . . . . ?
C15A C14A C15B O3B 141(3) . . . . ?
C16B C14A C15B O3B -29.7(12) . . . . ?
C13A C14A C15B O3B -140.1(10) . . . . ?
C6A C14A C15B O3B 93.0(10) . . . . ?
C16A C14A C16B O4B 81.1(13) . . . . ?
C15B C14A C16B O4B 116.0(8) . . . . ?
C15A C14A C16B O4B 111.7(9) . . . . ?
C13A C14A C16B O4B -131.2(6) . . . . ?
C6A C14A C16B O4B -7.6(7) . . . . ?
C16A C14A C16B C17B -88.0(12) . . . . ?
C15B C14A C16B C17B -53.1(7) . . . . ?
C15A C14A C16B C17B -57.4(9) . . . . ?
C13A C14A C16B C17B 59.8(5) . . . . ?
C6A C14A C16B C17B -176.7(4) . . . . ?
O4B C16B C17B C18A 130.2(6) . . . . ?
C14A C16B C17B C18A -59.0(7) . . . . ?
C16B C17B C18A C19A 50.6(6) . . . . ?
C16B C17B C18A C23A -72.8(5) . . . . ?
C16B C17B C18A C22A 170.8(4) . . . . ?
C16B C17B C18A C17A 72.7(16) . . . . ?
C16A C17A C18A C19A 62.0(7) . . . . ?
C16A C17A C18A C23A -59.9(8) . . . . ?
C16A C17A C18A C22A 172.9(5) . . . . ?
C16A C17A C18A C17B -97.4(18) . . . . ?
C12A C13A C19A C26A 139.1(3) . . . . ?
C14A C13A C19A C26A -90.8(3) . . . . ?
C12A C13A C19A C20A 68.9(4) . . . . ?
C14A C13A C19A C20A -161.0(3) . . . . ?
C12A C13A C19A C18A -74.9(4) . . . . ?
C14A C13A C19A C18A 55.2(4) . . . . ?
C23A C18A C19A C26A -155.3(3) . . . . ?
C22A C18A C19A C26A -40.0(4) . . . . ?
C17B C18A C19A C26A 88.0(4) . . . . ?
C17A C18A C19A C26A 82.4(4) . . . . ?
C23A C18A C19A C13A 58.4(5) . . . . ?
C22A C18A C19A C13A 173.7(3) . . . . ?
C17B C18A C19A C13A -58.3(5) . . . . ?
C17A C18A C19A C13A -63.9(4) . . . . ?
C23A C18A C19A C20A -92.0(4) . . . . ?
C22A C18A C19A C20A 23.3(4) . . . . ?
C17B C18A C19A C20A 151.3(4) . . . . ?
C17A C18A C19A C20A 145.8(4) . . . . ?
C26A C19A C20A C21A 108.6(3) . . . . ?
C13A C19A C20A C21A -149.2(3) . . . . ?
C18A C19A C20A C21A -1.9(4) . . . . ?
C13A C19A C20A C26A 102.1(3) . . . . ?
C18A C19A C20A C26A -110.6(3) . . . . ?
C24A O5A C21A C20A -146.6(3) . . . . ?
C24A O5A C21A C22A 96.7(4) . . . . ?
C26A C20A C21A O5A -77.0(4) . . . . ?
C19A C20A C21A O5A -141.8(3) . . . . ?
C26A C20A C21A C22A 44.0(4) . . . . ?
C19A C20A C21A C22A -20.8(4) . . . . ?
O5A C21A C22A C18A 154.7(3) . . . . ?
C20A C21A C22A C18A 34.9(4) . . . . ?
C19A C18A C22A C21A -35.7(4) . . . . ?
C23A C18A C22A C21A 85.0(4) . . . . ?
C17B C18A C22A C21A -160.5(5) . . . . ?
C17A C18A C22A C21A -143.9(5) . . . . ?
C21A O5A C24A O6A -3.4(5) . . . . ?
C21A O5A C24A C25A 175.7(3) . . . . ?
C21A C20A C26A C19A -97.3(3) . . . . ?
C13A C19A C26A C20A -118.4(3) . . . . ?
C18A C19A C26A C20A 94.6(3) . . . . ?
