#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000802.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_2000802
loop_
_publ_author_name
'Ogawa, K.'
'Yoshimura, S.'
'Kaji, M.'
'Kagawa, H.'
'Kakuta, A.'
_publ_contact_author
;
     Dr Keiichiro Ogawa
     Department of Chemistry
     The College of Arts and Sciences
     The University of Tokyo
     Komaba, Meguro-ku
     Tokyo
     153 Japan
;
_publ_section_title
;
 16-(p-Butoxybenzylidene)androsta-1,4-diene-3,17-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1359
_journal_page_last               1361
_journal_paper_doi               10.1107/S0108270192003925
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H36 O3'
_chemical_formula_sum            'C30 H36 O3'
_chemical_formula_weight         444.61
_chemical_name_systematic
'                      16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione'
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.928(4)
_cell_length_b                   37.398(4)
_cell_length_c                   6.139(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      72.5
_cell_measurement_theta_min      49.7
_cell_volume                     2508.9(19)
_computing_cell_refinement       MSC/AFC
_computing_data_collection
'Rigaku AFC6A, MSC/AFC diffractometer control software'
_computing_data_reduction        xtal_DIFDAT
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    'Shelxs86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Rigaku AFC6A'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .004
_diffrn_reflns_av_sigmaI/netI    .006
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2246
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Absorption correction not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      1.124
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             960.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         .176
_refine_diff_density_min         -.267
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.441
_refine_ls_goodness_of_fit_obs   2.58
_refine_ls_hydrogen_treatment    'Bond lengths and angles restrained'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          .057
_refine_ls_R_factor_obs          .05
_refine_ls_shift/esd_max         .507
_refine_ls_shift/esd_mean        .057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0002F²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          1922
_reflns_number_total             2189
_reflns_observed_criterion       refl_observed_if_Inet_>_2.000_\s(Inet)
_cod_data_source_file            hl1004.cif
_cod_data_source_block           k953b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.0002F^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/(\s^2^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2509(2)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2000802
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
C1 .3082(5) .08860(10) .5591(8) .070(3) Uani ? ?
C2 .4073(5) .06940(10) .5104(9) .081(3) Uani ? ?
C3 .5195(5) .07280(10) .6310(10) .086(3) Uani ? ?
C4 .5190(4) .09840(10) .8080(10) .075(3) Uani ? ?
C5 .4218(3) .11820(10) .8585(7) .057(2) Uani ? ?
C6 .4265(4) .14620(10) 1.0369(8) .061(2) Uani ? ?
C7 .4018(4) .18310(10) .9354(7) .056(2) Uani ? ?
C8 .2818(3) .18395(9) .8097(6) .046(2) Uani ? ?
C9 .2751(3) .15351(9) .6393(6) .048(2) Uani ? ?
C10 .3020(3) .11556(9) .7392(6) .053(2) Uani ? ?
C11 .2641(3) .21898(9) .6887(6) .047(2) Uani ? ?
C12 .1417(3) .22120(10) .5666(6) .053(2) Uani ? ?
C13 .1341(4) .19140(10) .3998(7) .067(3) Uani ? ?
C14 .1559(4) .15510(10) .5079(7) .063(2) Uani ? ?
C15 .2746(4) .25553(9) .8033(7) .052(2) Uani ? ?
C16 .2185(3) .28080(10) .6394(6) .056(2) Uani ? ?
C17 .1501(4) .25870(10) .4749(7) .064(2) Uani ? ?
C18 .2000(4) .10350(10) .8960(8) .068(3) Uani ? ?
C19 .0305(4) .22100(10) .7212(8) .066(3) Uani ? ?
C20 .2175(4) .31640(10) .6229(7) .063(2) Uani ? ?
C21 .2676(3) .34360(10) .7646(7) .059(2) Uani ? ?
C22 .3098(4) .33710(10) .9767(8) .063(2) Uani ? ?
C23 .3520(4) .36420(10) 1.1071(9) .067(3) Uani ? ?
C24 .3505(4) .39960(10) 1.0351(9) .068(3) Uani ? ?
C25 .3077(5) .40660(10) .8261(9) .084(3) Uani ? ?
C26 .2676(6) .37950(10) .7008(9) .080(3) Uani ? ?
C27 .3741(6) .46160(10) 1.1320(10) .098(4) Uani ? ?
C28 .4114(7) .48260(10) 1.3260(10) .110(5) Uani ? ?
C29 .5406(9) .4773(2) 1.383(3) .170(8) Uani ? ?
C30 .5930(10) .4992(3) 1.564(2) .182(9) Uani ? ?
O1 .6100(3) .05480(9) .5861(9) .122(3) Uani ? ?
O2 .1126(3) .26883(8) .2979(5) .086(2) Uani ? ?
O3 .3904(3) .42417(7) 1.1827(6) .081(2) Uani ? ?
H1 .232(4) .0851(9) .480(6) .09(2) Uiso ? ?
H2 .406(2) .0520(10) .370(10) .14(2) Uiso ? ?
H4 .592(3) .1036(7) .879(5) .060(10) Uiso ? ?
H61 .361(4) .1412(8) 1.150(7) .090(10) Uiso ? ?
H62 .507(3) .1454(7) 1.109(5) .070(10) Uiso ? ?
H71 .397(3) .2011(8) 1.051(5) .070(10) Uiso ? ?
H72 .472(3) .1894(6) .832(7) .070(10) Uiso ? ?
H8 .218(2) .1811(8) .900(4) .043(9) Uiso ? ?
H9 .343(3) .1559(6) .543(5) .046(9) Uiso ? ?
H11 .323(3) .2210(5) .589(5) .044(9) Uiso ? ?
H131 .056(3) .1920(7) .331(6) .070(10) Uiso ? ?
H132 .198(4) .1958(7) .280(6) .080(10) Uiso ? ?
H141 .084(3) .1494(6) .616(7) .080(10) Uiso ? ?
H142 .150(4) .1344(8) .385(6) .080(10) Uiso ? ?
H151 .224(4) .2557(5) .932(7) .080(10) Uiso ? ?
H152 .358(3) .2616(5) .818(5) .033(7) Uiso ? ?
H181 .186(3) .1220(10) 1.004(8) .11(2) Uiso ? ?
H182 .118(3) .1000(10) .808(4) .090(10) Uiso ? ?
H183 .218(3) .0800(10) .950(7) .10(2) Uiso ? ?
H191 -.042(3) .2250(10) .640(4) .090(10) Uiso ? ?
H192 .016(3) .1970(10) .775(7) .10(2) Uiso ? ?
H193 .036(2) .2410(10) .821(7) .09(2) Uiso ? ?
H20 .172(4) .3281(7) .492(9) .12(2) Uiso ? ?
H22 .310(4) .3140(10) 1.032(4) .090(10) Uiso ? ?
H23 .377(4) .3596(5) 1.256(7) .080(10) Uiso ? ?
H25 .308(4) .4300(10) .771(5) .10(2) Uiso ? ?
H26 .231(4) .3833(4) .601(8) .08(2) Uiso ? ?
H271 .435(5) .4670(10) 1.004(8) .13(2) Uiso ? ?
H272 .280(5) .4650(10) 1.107(6) .13(2) Uiso ? ?
H281 .397(4) .5100(10) 1.295(4) .080(10) Uiso ? ?
H282 .356(5) .4760(10) 1.457(8) .13(3) Uiso ? ?
H291 .557(2) .454(2) 1.390(10) .16(3) Uiso ? ?
H292 .594(4) .483(3) 1.250(10) .27(7) Uiso ? ?
H301 .581(7) .524(2) 1.535(8) .18(3) Uiso ? ?
H302 .523(7) .502(3) 1.700(10) .30(8) Uiso ? ?
H303 .660(10) .485(2) 1.64(2) .40(10) Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .017 .009 IntTabIV_Table_2.2B
H ? 0 0 IntTabIV_Table_2.2B
O ? .047 .032 IntTabIV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 0
0 13 2
0 1 1
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . . 124.4(4) ?
C2 C1 H1 . . . 121(2) ?
C10 C1 H1 . . . 115(2) ?
C1 C2 C3 . . . 122.0(5) ?
C1 C2 H2 . . . 120(2) ?
C3 C2 H2 . . . 118(2) ?
C2 C3 C4 . . . 116.1(4) ?
C2 C3 O1 . . . 121.6(5) ?
C4 C3 O1 . . . 122.2(5) ?
C3 C4 C5 . . . 123.0(4) ?
C3 C4 H4 . . . 119(2) ?
C5 C4 H4 . . . 118(2) ?
C4 C5 C6 . . . 121.7(4) ?
C4 C5 C10 . . . 123.1(4) ?
C6 C5 C10 . . . 115.2(3) ?
C5 C6 C7 . . . 108.8(4) ?
C5 C6 H61 . . . 110(2) ?
C5 C6 H62 . . . 109(2) ?
C7 C6 H61 . . . 108(2) ?
C7 C6 H62 . . . 112(2) ?
H61 C6 H62 . . . 109(3) ?
C6 C7 C8 . . . 112.1(3) ?
C6 C7 H71 . . . 109(2) ?
C6 C7 H72 . . . 109.0(10) ?
C8 C7 H71 . . . 108(2) ?
C8 C7 H72 . . . 109(2) ?
H71 C7 H72 . . . 110(3) ?
C7 C8 C9 . . . 111.6(3) ?
C7 C8 C11 . . . 112.1(3) ?
C7 C8 H8 . . . 111(2) ?
C9 C8 C11 . . . 107.3(3) ?
C9 C8 H8 . . . 107(2) ?
C11 C8 H8 . . . 108(2) ?
C8 C9 C10 . . . 113.0(3) ?
C8 C9 C14 . . . 111.6(3) ?
C8 C9 H9 . . . 108(2) ?
C10 C9 C14 . . . 113.4(3) ?
C10 C9 H9 . . . 100.0(10) ?
C14 C9 H9 . . . 110(2) ?
C1 C10 C5 . . . 111.3(3) ?
C1 C10 C9 . . . 109.1(3) ?
C1 C10 C18 . . . 107.3(3) ?
C5 C10 C9 . . . 107.1(3) ?
C5 C10 C18 . . . 110.2(3) ?
C9 C10 C18 . . . 111.8(3) ?
C8 C11 C12 . . . 113.3(3) ?
C8 C11 C15 . . . 122.1(3) ?
C8 C11 H11 . . . 108.0(10) ?
C12 C11 C15 . . . 103.9(3) ?
C12 C11 H11 . . . 107(2) ?
C15 C11 H11 . . . 101.0(10) ?
C11 C12 C13 . . . 109.8(3) ?
C11 C12 C17 . . . 100.3(3) ?
C11 C12 C19 . . . 112.7(3) ?
C13 C12 C17 . . . 115.6(3) ?
C13 C12 C19 . . . 111.7(3) ?
C17 C12 C19 . . . 106.2(3) ?
C12 C13 C14 . . . 110.5(4) ?
C12 C13 H131 . . . 109(2) ?
C12 C13 H132 . . . 109(2) ?
C14 C13 H131 . . . 111(2) ?
C14 C13 H132 . . . 110(2) ?
H131 C13 H132 . . . 107(3) ?
C9 C14 C13 . . . 113.2(3) ?
C9 C14 H141 . . . 107(2) ?
C9 C14 H142 . . . 113(2) ?
C13 C14 H141 . . . 110(2) ?
C13 C14 H142 . . . 109(2) ?
H141 C14 H142 . . . 105(3) ?
C11 C15 C16 . . . 102.7(3) ?
C11 C15 H151 . . . 110.0(10) ?
C11 C15 H152 . . . 109.0(10) ?
C16 C15 H151 . . . 108(2) ?
C16 C15 H152 . . . 108.0(10) ?
H151 C15 H152 . . . 118(3) ?
C15 C16 C17 . . . 107.9(3) ?
C15 C16 C20 . . . 132.6(4) ?
C17 C16 C20 . . . 119.5(4) ?
C12 C17 C16 . . . 106.8(3) ?
C12 C17 O2 . . . 126.8(4) ?
C16 C17 O2 . . . 126.4(4) ?
C10 C18 H181 . . . 110(2) ?
C10 C18 H182 . . . 109(2) ?
C10 C18 H183 . . . 109(2) ?
H181 C18 H182 . . . 109(3) ?
H181 C18 H183 . . . 116(4) ?
H182 C18 H183 . . . 103(3) ?
C12 C19 H191 . . . 110(2) ?
C12 C19 H192 . . . 109(2) ?
C12 C19 H193 . . . 110(2) ?
H191 C19 H192 . . . 101(3) ?
H191 C19 H193 . . . 106(3) ?
H192 C19 H193 . . . 121(4) ?
C16 C20 C21 . . . 130.7(4) yes
C16 C20 H20 . . . 119(2) ?
C21 C20 H20 . . . 110(2) ?
C20 C21 C22 . . . 124.1(4) ?
C20 C21 C26 . . . 120.4(4) ?
C22 C21 C26 . . . 115.3(4) ?
C21 C22 C23 . . . 121.5(4) ?
C21 C22 H22 . . . 120(2) ?
C23 C22 H22 . . . 119(2) ?
C22 C23 C24 . . . 120.9(5) ?
C22 C23 H23 . . . 121.0(10) ?
C24 C23 H23 . . . 118.0(10) ?
C23 C24 C25 . . . 118.2(4) ?
C23 C24 O3 . . . 115.1(5) ?
C25 C24 O3 . . . 126.6(4) ?
C24 C25 C26 . . . 119.8(4) ?
C24 C25 H25 . . . 120(2) ?
C26 C25 H25 . . . 120(2) ?
C21 C26 C25 . . . 124.2(5) ?
C21 C26 H26 . . . 114(2) ?
C25 C26 H26 . . . 120.0(10) ?
C28 C27 O3 . . . 107.8(5) ?
C28 C27 H271 . . . 110(3) ?
C28 C27 H272 . . . 109(2) ?
O3 C27 H271 . . . 105(3) ?
O3 C27 H272 . . . 105(2) ?
H271 C27 H272 . . . 120(4) ?
C27 C28 C29 . . . 112.6(7) ?
C27 C28 H281 . . . 109(2) ?
C27 C28 H282 . . . 110(3) ?
C29 C28 H281 . . . 109(2) ?
C29 C28 H282 . . . 110(3) ?
H281 C28 H282 . . . 107(3) ?
C28 C29 C30 . . . 118.1(9) ?
C28 C29 H291 . . . 110(2) ?
C28 C29 H292 . . . 109(4) ?
C30 C29 H291 . . . 115(5) ?
C30 C29 H292 . . . 105(5) ?
H291 C29 H292 . . . 97(7) ?
C29 C30 H301 . . . 110(4) ?
C29 C30 H302 . . . 109(5) ?
C29 C30 H303 . . . 110(5) ?
H301 C30 H302 . . . 88(7) ?
H301 C30 H303 . . . 133(7) ?
H302 C30 H303 . . . 102(8) ?
C24 O3 C27 . . . 118.1(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.334(7) yes
C1 C10 . . 1.498(6) yes
C1 H1 . . .97(4) ?
C2 C3 . . 1.438(7) yes
C2 H2 . . 1.05(6) ?
C3 C4 . . 1.450(8) yes
C3 O1 . . 1.227(6) yes
C4 C5 . . 1.330(6) yes
C4 H4 . . .93(3) ?
C5 C6 . . 1.517(6) ?
C5 C10 . . 1.504(5) yes
C6 C7 . . 1.537(6) ?
C6 H61 . . 1.01(4) ?
C6 H62 . . .98(3) ?
C7 C8 . . 1.522(5) ?
C7 H71 . . .98(3) ?
C7 H72 . . 1.03(4) ?
C8 C9 . . 1.548(5) ?
C8 C11 . . 1.518(5) ?
C8 H8 . . .90(3) ?
C9 C10 . . 1.574(5) ?
C9 C14 . . 1.533(5) ?
C9 H9 . . .95(3) ?
C10 C18 . . 1.540(6) ?
C11 C12 . . 1.536(5) ?
C11 C15 . . 1.542(5) ?
C11 H11 . . .89(3) ?
C12 C13 . . 1.514(6) ?
C12 C17 . . 1.514(6) ?
C12 C19 . . 1.543(6) ?
C13 C14 . . 1.531(6) ?
C13 H131 . . .95(4) ?
C13 H132 . . 1.03(4) ?
C14 H141 . . 1.05(4) ?
C14 H142 . . 1.08(3) ?
C15 C16 . . 1.509(5) ?
C15 H151 . . .96(4) ?
C15 H152 . . .95(3) ?
C16 C17 . . 1.504(6) ?
C16 C20 . . 1.338(6) yes
C17 O2 . . 1.222(5) ?
C18 H181 . . .96(4) ?
C18 H182 . . 1.06(3) ?
C18 H183 . . .95(4) ?
C19 H191 . . .95(3) ?
C19 H192 . . .98(4) ?
C19 H193 . . .97(4) ?
C20 C21 . . 1.446(6) yes
C20 H20 . . 1.04(5) ?
C21 C22 . . 1.403(6) ?
C21 C26 . . 1.398(6) ?
C22 C23 . . 1.372(6) ?
C22 H22 . . .94(4) ?
C23 C24 . . 1.396(6) ?
C23 H23 . . .97(4) ?
C24 C25 . . 1.390(8) ?
C24 O3 . . 1.361(6) ?
C25 C26 . . 1.345(7) ?
C25 H25 . . .94(4) ?
C26 H26 . . .74(5) ?
C27 C28 . . 1.480(10) ?
C27 O3 . . 1.445(5) ?
C27 H271 . . 1.05(5) ?
C27 H272 . . 1.04(5) ?
C28 C29 . . 1.470(10) ?
C28 H281 . . 1.04(4) ?
C28 H282 . . 1.03(5) ?
C29 C30 . . 1.50(2) ?
C29 H291 . . .89(6) ?
C29 H292 . . 1.03(7) ?
C30 H301 . . .94(6) ?
C30 H302 . . 1.12(8) ?
C30 H303 . . 1.10(10) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C1 C3 2.425(7) . . ?
C1 C4 2.790(7) . . ?
C1 C5 2.479(6) . . ?
C1 C6 3.862(6) . . ?
C1 C6 4.073(6) . 1_554 ?
C1 C7 4.344(6) . . ?
C1 C8 3.894(5) . . ?
C1 C9 2.503(5) . . ?
C1 C13 4.399(6) . . ?
C1 C14 3.008(6) . . ?
C1 C18 4.275(7) . 1_554 ?
C1 C18 2.447(7) . . ?
C1 C29 3.840(10) . 3_457 ?
C1 C30 4.110(10) . 3_457 ?
C1 C30 4.210(10) . 4_647 ?
C1 O1 3.536(6) . . ?
C1 H2 2.07(5) . . ?
C1 H4 3.72(3) . . ?
C1 H61 3.24(4) . 1_554 ?
C1 H9 2.55(2) . . ?
C1 H141 3.36(3) . . ?
C1 H142 2.65(4) . . ?
C1 H181 3.28(4) . . ?
C1 H181 3.87(5) . 1_554 ?
C1 H182 2.61(3) . . ?
C1 H183 2.61(4) . . ?
C1 H183 3.88(4) . 1_554 ?
C1 H291 3.19(4) . 3_457 ?
C1 H292 3.74(9) . 3_457 ?
C1 H301 3.69(6) . 4_647 ?
C1 H302 4.00(10) . 4_647 ?
C1 H303 3.40(10) . 3_457 ?
C2 C4 2.452(7) . . ?
C2 C5 2.814(7) . . ?
C2 C5 4.400(7) . 1_554 ?
C2 C6 4.330(7) . . ?
C2 C6 4.093(7) . 1_554 ?
C2 C9 3.551(6) . . ?
C2 C10 2.506(6) . . ?
C2 C14 4.221(6) . . ?
C2 C18 3.517(7) . . ?
C2 C28 4.329(8) . 4_646 ?
C2 C29 4.240(10) . 4_646 ?
C2 C29 4.420(10) . 3_457 ?
C2 C30 4.310(10) . 3_457 ?
C2 C30 3.700(10) . 4_647 ?
C2 C30 4.400(10) . 4_646 ?
C2 O1 2.329(6) . . ?
C2 H1 2.01(4) . . ?
C2 H4 3.29(3) . . ?
C2 H61 3.52(3) . 1_554 ?
C2 H62 3.91(3) . 1_554 ?
C2 H9 3.32(2) . . ?
C2 H142 3.79(4) . . ?
C2 H182 3.82(4) . . ?
C2 H183 3.42(4) . . ?
C2 H183 4.03(4) . 1_554 ?
C2 H26 4.02(4) . 3_556 ?
C2 H281 3.62(4) . 4_646 ?
C2 H291 3.98(3) . 3_457 ?
C2 H292 3.60(10) . 4_646 ?
C2 H301 3.28(5) . 4_647 ?
C2 H301 3.76(5) . 4_646 ?
C2 H302 3.20(10) . 4_647 ?
C2 H303 3.89(9) . 4_647 ?
C2 H303 3.50(10) . 3_457 ?
C3 C5 2.444(7) . . ?
C3 C6 3.846(7) . . ?
C3 C9 4.032(6) . . ?
C3 C10 2.942(6) . . ?
C3 C18 4.021(7) . . ?
C3 C24 4.283(7) . 3_557 ?
C3 C25 4.288(8) . 3_556 ?
C3 C26 3.832(8) . 3_556 ?
C3 C27 4.333(9) . 3_557 ?
C3 C30 3.550(10) . 4_647 ?
C3 O3 4.213(6) . 3_557 ?
C3 H1 3.31(4) . . ?
C3 H2 2.15(5) . . ?
C3 H4 2.07(3) . . ?
C3 H62 4.00(3) . . ?
C3 H9 3.70(3) . . ?
C3 H183 3.84(3) . . ?
C3 H25 4.01(4) . 3_556 ?
C3 H26 3.18(4) . 3_556 ?
C3 H272 3.55(5) . 3_557 ?
C3 H281 3.64(3) . 4_646 ?
C3 H301 2.96(6) . 4_647 ?
C3 H302 2.90(10) . 4_647 ?
C4 C6 2.488(6) . . ?
C4 C7 3.505(6) . . ?
C4 C8 4.118(5) . . ?
C4 C9 3.526(6) . . ?
C4 C10 2.494(6) . . ?
C4 C18 3.534(6) . . ?
C4 C21 4.354(6) . 3_557 ?
C4 C22 4.202(6) . 3_557 ?
C4 C23 3.932(6) . 3_557 ?
C4 C24 3.748(6) . 3_557 ?
C4 C25 3.876(7) . 3_557 ?
C4 C26 4.141(8) . 3_557 ?
C4 C26 4.221(8) . 3_556 ?
C4 C30 3.980(10) . 4_647 ?
C4 O1 2.346(6) . . ?
C4 O3 4.146(5) . 3_557 ?
C4 H1 3.76(4) . . ?
C4 H2 3.40(5) . . ?
C4 H61 3.15(4) . . ?
C4 H62 2.55(3) . . ?
C4 H72 3.44(2) . . ?
C4 H9 3.31(3) . . ?
C4 H181 3.93(4) . . ?
C4 H183 3.47(3) . . ?
C4 H20 3.71(4) . 3_556 ?
C4 H26 3.49(5) . 3_556 ?
C4 H272 3.73(5) . 3_557 ?
C4 H301 3.15(6) . 4_647 ?
C4 H302 3.60(10) . 4_647 ?
C5 C7 2.483(5) . . ?
C5 C8 2.913(5) . . ?
C5 C9 2.476(5) . . ?
C5 C11 4.275(5) . . ?
C5 C14 3.871(6) . . ?
C5 C18 2.496(6) . . ?
C5 O1 3.555(6) . . ?
C5 H1 3.35(4) . . ?
C5 H2 3.86(6) . . ?
C5 H2 4.01(6) . 1_556 ?
C5 H4 1.94(3) . . ?
C5 H61 2.09(4) . . ?
C5 H62 2.06(3) . . ?
C5 H71 3.33(3) . . ?
C5 H72 2.72(2) . . ?
C5 H8 3.25(3) . . ?
C5 H9 2.54(3) . . ?
C5 H181 2.73(4) . . ?
C5 H182 3.41(4) . . ?
C5 H183 2.70(3) . . ?
C5 H20 4.02(5) . 3_556 ?
C5 H301 3.60(6) . 4_647 ?
C6 C8 2.537(6) . . ?
C6 C9 4.061(6) . 1_556 ?
C6 C9 2.961(6) . . ?
C6 C10 2.551(6) . . ?
C6 C11 3.889(5) . . ?
C6 C13 4.246(6) . 1_556 ?
C6 C14 4.405(6) . . ?
C6 C14 4.149(6) . 1_556 ?
C6 C18 3.070(6) . . ?
C6 C20 4.053(6) . 3_557 ?
C6 C21 3.940(6) . 3_557 ?
C6 C22 4.236(6) . 3_557 ?
C6 C26 4.173(8) . 3_557 ?
C6 O2 4.296(5) . 3_556 ?
C6 H4 2.60(3) . . ?
C6 H71 2.08(3) . . ?
C6 H72 2.11(3) . . ?
C6 H8 2.76(3) . . ?
C6 H9 3.26(3) . 1_556 ?
C6 H9 3.18(3) . . ?
C6 H132 3.44(4) . 1_556 ?
C6 H142 3.72(4) . 1_556 ?
C6 H181 2.79(4) . . ?
C6 H183 3.40(4) . . ?
C7 C9 2.539(6) . . ?
C7 C10 3.003(5) . . ?
C7 C11 2.522(5) . . ?
C7 C12 3.903(6) . . ?
C7 C13 4.097(6) . 1_556 ?
C7 C13 4.412(6) . . ?
C7 C14 3.900(6) . . ?
C7 C15 3.151(5) . . ?
C7 C17 4.295(6) . 3_556 ?
C7 C18 3.712(6) . . ?
C7 C19 4.391(6) . 3_557 ?
C7 C20 4.388(6) . 3_557 ?
C7 O2 3.254(5) . 3_556 ?
C7 H4 3.65(3) . . ?
C7 H61 2.09(3) . . ?
C7 H62 2.11(3) . . ?
C7 H8 2.02(3) . . ?
C7 H9 2.69(3) . . ?
C7 H9 3.92(3) . 1_556 ?
C7 H11 2.70(3) . . ?
C7 H132 3.10(4) . 1_556 ?
C7 H151 3.34(3) . . ?
C7 H152 3.06(2) . . ?
C7 H181 3.31(4) . . ?
C7 H193 3.53(4) . 3_557 ?
C7 H20 3.97(5) . 3_556 ?
C8 C10 2.603(5) . . ?
C8 C12 2.551(5) . . ?
C8 C13 3.976(6) . 1_556 ?
C8 C13 3.002(6) . . ?
C8 C14 2.548(6) . . ?
C8 C15 2.678(5) . . ?
C8 C16 3.831(5) . . ?
C8 C17 3.756(5) . . ?
C8 C18 3.182(6) . . ?
C8 C19 3.125(5) . . ?
C8 O2 4.077(5) . 3_556 ?
C8 H61 2.77(4) . . ?
C8 H62 3.39(3) . . ?
C8 H71 2.04(3) . . ?
C8 H72 2.09(3) . . ?
C8 H9 2.05(3) . . ?
C8 H11 1.99(3) . . ?
C8 H131 3.85(4) . . ?
C8 H132 3.41(4) . . ?
C8 H132 3.06(4) . 1_556 ?
C8 H141 2.78(4) . . ?
C8 H142 3.50(3) . . ?
C8 H151 2.86(2) . . ?
C8 H152 3.02(2) . . ?
C8 H181 2.81(4) . . ?
C8 H182 3.63(4) . . ?
C8 H183 4.03(5) . . ?
C8 H191 4.00(4) . . ?
C8 H192 2.95(3) . . ?
C8 H193 3.43(3) . . ?
C9 C11 2.470(5) . . ?
C9 C12 2.954(5) . . ?
C9 C13 2.558(6) . . ?
C9 C15 3.946(5) . . ?
C9 C17 4.284(5) . . ?
C9 C18 2.579(6) . . ?
C9 C19 3.712(6) . . ?
C9 H1 2.78(3) . . ?
C9 H61 3.30(4) . . ?
C9 H61 3.18(4) . 1_554 ?
C9 H62 3.85(3) . . ?
C9 H71 3.36(3) . . ?
C9 H72 2.80(3) . . ?
C9 H8 2.01(3) . . ?
C9 H11 2.60(2) . . ?
C9 H131 3.37(4) . . ?
C9 H132 2.84(3) . . ?
C9 H141 2.09(4) . . ?
C9 H142 2.19(4) . . ?
C9 H181 2.71(4) . . ?
C9 H182 2.84(4) . . ?
C9 H183 3.40(4) . . ?
C9 H192 3.36(4) . . ?
C10 C11 3.902(5) . . ?
C10 C13 3.969(6) . . ?
C10 C14 2.598(5) . . ?
C10 O1 4.169(5) . . ?
C10 H1 2.10(4) . . ?
C10 H2 3.45(5) . . ?
C10 H4 3.32(3) . . ?
C10 H61 2.77(4) . . ?
C10 H61 3.80(4) . 1_554 ?
C10 H62 3.37(3) . . ?
C10 H71 3.87(3) . . ?
C10 H72 3.38(3) . . ?
C10 H8 2.80(3) . . ?
C10 H9 1.98(3) . . ?
C10 H141 2.80(3) . . ?
C10 H142 2.82(4) . . ?
C10 H181 2.07(4) . . ?
C10 H182 2.14(4) . . ?
C10 H183 2.07(4) . . ?
C10 H291 3.82(5) . 3_457 ?
C10 H301 3.92(6) . 4_647 ?
C11 C13 2.495(6) . . ?
C11 C14 2.889(5) . . ?
C11 C16 2.382(5) . . ?
C11 C17 4.416(6) . 3_556 ?
C11 C17 2.341(5) . . ?
C11 C19 2.563(5) . . ?
C11 C20 3.702(5) . . ?
C11 O2 3.836(5) . 3_556 ?
C11 O2 3.460(5) . . ?
C11 H71 2.74(3) . . ?
C11 H72 2.68(3) . . ?
C11 H8 1.99(3) . . ?
C11 H9 2.67(2) . . ?
C11 H131 3.32(4) . . ?
C11 H132 2.75(4) . . ?
C11 H132 3.80(4) . 1_556 ?
C11 H141 3.29(3) . . ?
C11 H142 3.88(3) . . ?
C11 H151 2.08(3) . . ?
C11 H152 2.06(2) . . ?
C11 H191 3.37(4) . . ?
C11 H191 3.60(4) . 3_556 ?
C11 H192 2.88(3) . . ?
C11 H193 2.74(3) . . ?
C12 C14 2.503(6) . . ?
C12 C15 2.423(5) . . ?
C12 C16 2.423(5) . . ?
C12 C20 3.674(6) . . ?
C12 O2 2.449(5) . . ?
C12 H8 2.67(3) . . ?
C12 H9 3.29(3) . . ?
C12 H11 1.99(3) . . ?
C12 H131 2.04(3) . . ?
C12 H132 2.10(4) . . ?
C12 H141 2.77(2) . . ?
C12 H142 3.43(3) . . ?
C12 H151 2.74(4) . . ?
C12 H152 3.21(3) . . ?
C12 H152 3.95(3) . 3_456 ?
C12 H191 2.06(4) . . ?
C12 H192 2.08(4) . . ?
C12 H193 2.08(4) . . ?
C13 C15 3.774(6) . . ?
C13 C16 3.765(6) . . ?
C13 C17 2.563(6) . . ?
C13 C19 2.530(7) . . ?
C13 C21 4.333(6) . 3_456 ?
C13 C22 4.363(6) . 3_456 ?
C13 O2 2.972(5) . . ?
C13 H61 3.47(4) . 1_554 ?
C13 H71 3.60(4) . 1_554 ?
C13 H8 3.23(3) . . ?
C13 H8 3.22(3) . 1_554 ?
C13 H9 2.79(3) . . ?
C13 H11 2.62(3) . . ?
C13 H141 2.13(3) . . ?
C13 H142 2.14(3) . . ?
C13 H151 3.87(4) . 1_554 ?
C13 H152 3.74(3) . 3_456 ?
C13 H181 3.61(4) . 1_554 ?
C13 H191 2.73(4) . . ?
C13 H192 2.64(4) . . ?
C13 H193 3.35(4) . . ?
C13 H23 4.00(4) . 3_457 ?
C14 C15 4.369(6) . . ?
C14 C17 3.880(6) . . ?
C14 C18 4.249(7) . 1_554 ?
C14 C18 3.102(7) . . ?
C14 C19 3.111(6) . . ?
C14 C23 4.140(6) . 3_457 ?
C14 H1 2.75(3) . . ?
C14 H61 3.18(4) . 1_554 ?
C14 H8 3.91(3) . 1_554 ?
C14 H8 2.69(3) . . ?
C14 H9 2.06(3) . . ?
C14 H11 3.11(2) . . ?
C14 H131 2.07(3) . . ?
C14 H132 2.12(3) . . ?
C14 H181 3.30(5) . . ?
C14 H181 3.35(5) . 1_554 ?
C14 H182 2.80(3) . . ?
C14 H183 3.96(4) . . ?
C14 H191 3.49(4) . . ?
C14 H192 2.73(4) . . ?
C14 H193 3.96(4) . . ?
C14 H23 3.42(4) . 3_457 ?
C15 C17 2.435(6) . . ?
C15 C17 4.343(6) . 1_556 ?
C15 C19 3.006(6) . . ?
C15 C19 4.354(6) . 3_556 ?
C15 C19 4.136(6) . 3_557 ?
C15 C20 2.608(5) . . ?
C15 C21 3.304(5) . . ?
C15 C22 3.254(5) . . ?
C15 O2 3.549(5) . 1_556 ?
C15 O2 3.855(5) . 3_556 ?
C15 O2 3.607(5) . . ?
C15 H71 2.87(3) . . ?
C15 H72 3.29(3) . . ?
C15 H8 2.91(3) . . ?
C15 H11 1.92(3) . . ?
C15 H131 3.74(4) . 3_556 ?
C15 H132 3.77(3) . 1_556 ?
C15 H132 4.00(3) . . ?
C15 H191 3.78(4) . . ?
C15 H191 4.03(3) . 3_557 ?
C15 H191 3.46(3) . 3_556 ?
C15 H192 3.58(4) . . ?
C15 H193 2.66(3) . . ?
C15 H193 3.68(3) . 3_557 ?
C15 H20 3.50(4) . . ?
C15 H22 2.62(3) . . ?
C16 C19 4.065(6) . 3_556 ?
C16 C19 3.076(6) . . ?
C16 C21 2.532(5) . . ?
C16 C22 3.118(6) . . ?
C16 C26 3.751(6) . . ?
C16 O2 2.436(5) . . ?
C16 O2 4.228(5) . 1_556 ?
C16 H62 3.92(3) . 3_457 ?
C16 H11 2.53(2) . . ?
C16 H131 3.83(4) . 3_556 ?
C16 H132 3.88(3) . . ?
C16 H151 2.02(4) . . ?
C16 H152 2.01(3) . . ?
C16 H191 3.53(4) . . ?
C16 H191 3.13(3) . 3_556 ?
C16 H192 3.93(4) . . ?
C16 H193 2.72(3) . . ?
C16 H20 2.05(3) . . ?
C16 H22 2.88(3) . . ?
C16 H26 3.84(2) . . ?
C17 C19 2.445(6) . . ?
C17 C19 4.394(6) . 3_556 ?
C17 C20 2.457(6) . . ?
C17 C21 3.861(6) . . ?
C17 H72 3.33(3) . 3_456 ?
C17 H8 3.97(3) . . ?
C17 H11 2.46(3) . . ?
C17 H11 3.67(3) . 3_456 ?
C17 H131 2.84(3) . . ?
C17 H132 2.69(3) . . ?
C17 H151 2.92(4) . . ?
C17 H151 3.43(4) . 1_554 ?
C17 H152 3.74(3) . 3_456 ?
C17 H152 3.10(3) . . ?
C17 H191 3.49(4) . 3_556 ?
C17 H191 2.65(4) . . ?
C17 H192 3.30(4) . . ?
C17 H193 2.55(4) . . ?
C17 H20 2.61(3) . . ?
C17 H22 3.83(3) . 1_554 ?
C18 C23 3.990(6) . 3_457 ?
C18 C24 3.845(6) . 3_457 ?
C18 C27 4.318(8) . 3_457 ?
C18 C29 3.890(10) . 3_457 ?
C18 O3 3.571(5) . 3_457 ?
C18 H1 3.67(4) . 1_556 ?
C18 H1 2.67(4) . . ?
C18 H61 2.74(4) . . ?
C18 H62 3.92(3) . . ?
C18 H8 2.91(3) . . ?
C18 H9 3.31(3) . . ?
C18 H141 2.74(4) . . ?
C18 H142 3.26(3) . 1_556 ?
C18 H142 3.38(3) . . ?
C18 H23 3.90(4) . 3_457 ?
C18 H271 3.95(5) . 3_457 ?
C18 H291 3.19(6) . 3_457 ?
C18 H292 3.50(10) . 3_457 ?
C18 H301 3.85(7) . 4_647 ?
C19 C20 4.256(6) . 3_456 ?
C19 C20 4.156(6) . . ?
C19 C22 3.739(6) . 3_457 ?
C19 C23 3.884(6) . 3_457 ?
C19 O2 4.066(6) . 1_556 ?
C19 O2 3.280(6) . . ?
C19 H71 3.55(3) . 3_457 ?
C19 H8 2.76(3) . . ?
C19 H11 3.67(3) . 3_456 ?
C19 H11 3.30(3) . . ?
C19 H131 2.64(4) . . ?
C19 H131 3.91(4) . 1_556 ?
C19 H132 4.00(4) . 1_556 ?
C19 H132 3.41(4) . . ?
C19 H141 2.82(3) . . ?
C19 H151 2.80(4) . . ?
C19 H152 3.46(3) . 3_457 ?
C19 H152 3.94(3) . . ?
C19 H152 3.86(3) . 3_456 ?
C19 H22 3.13(4) . 3_457 ?
C19 H23 3.45(3) . 3_457 ?
C20 C22 4.165(7) . 1_554 ?
C20 C22 2.516(6) . . ?
C20 C23 3.922(7) . 1_554 ?
C20 C23 3.767(7) . . ?
C20 C24 4.266(6) . . ?
C20 C25 3.727(6) . . ?
C20 C26 2.468(6) . . ?
C20 O2 2.909(5) . . ?
C20 H62 3.17(3) . 3_457 ?
C20 H72 3.88(4) . 3_456 ?
C20 H11 3.76(2) . . ?
C20 H131 3.72(4) . 3_556 ?
C20 H151 2.96(3) . . ?
C20 H152 2.83(2) . . ?
C20 H191 3.45(4) . 3_556 ?
C20 H193 3.66(4) . . ?
C20 H22 2.71(3) . . ?
C20 H22 3.77(3) . 1_554 ?
C20 H23 3.27(4) . 1_554 ?
C20 H26 2.51(2) . . ?
C21 C23 2.421(7) . . ?
C21 C23 4.212(7) . 1_554 ?
C21 C24 2.822(6) . . ?
C21 C25 2.424(6) . . ?
C21 O2 4.348(5) . . ?
C21 O3 4.179(5) . . ?
C21 H4 3.52(3) . 3_457 ?
C21 H62 2.99(3) . 3_457 ?
C21 H131 3.47(4) . 3_556 ?
C21 H151 3.48(2) . . ?
C21 H152 3.24(2) . . ?
C21 H20 2.05(5) . . ?
C21 H22 2.04(3) . . ?
C21 H23 3.30(4) . . ?
C21 H23 3.39(4) . 1_554 ?
C21 H25 3.26(4) . . ?
C21 H26 1.83(3) . . ?
C22 C24 2.408(6) . . ?
C22 C25 2.758(6) . . ?
C22 C26 2.366(7) . . ?
C22 O2 3.879(5) . 1_556 ?
C22 O3 3.603(5) . . ?
C22 H4 3.37(3) . 3_457 ?
C22 H62 3.42(3) . 3_457 ?
C22 H72 4.00(3) . 3_457 ?
C22 H131 3.46(4) . 3_556 ?
C22 H141 3.94(4) . 3_557 ?
C22 H151 3.20(2) . . ?
C22 H152 3.03(2) . . ?
C22 H191 3.68(3) . 3_557 ?
C22 H192 3.00(4) . 3_557 ?
C22 H193 4.02(4) . 3_557 ?
C22 H20 3.35(5) . . ?
C22 H20 3.52(5) . 1_556 ?
C22 H23 2.05(4) . . ?
C22 H25 3.70(4) . . ?
C22 H26 3.01(4) . . ?
C23 C25 2.391(7) . . ?
C23 C26 3.802(8) . 1_556 ?
C23 C26 2.720(8) . . ?
C23 C27 3.652(6) . . ?
C23 O3 2.327(5) . . ?
C23 H4 3.08(3) . 3_457 ?
C23 H62 4.02(3) . 3_457 ?
C23 H141 3.10(4) . 3_557 ?
C23 H181 3.75(4) . 3_557 ?
C23 H182 3.25(4) . 3_557 ?
C23 H191 3.86(4) . 3_557 ?
C23 H192 2.99(4) . 3_557 ?
C23 H20 3.36(5) . 1_556 ?
C23 H22 2.00(4) . . ?
C23 H25 3.24(4) . . ?
C23 H26 3.45(5) . . ?
C23 H26 3.38(5) . 1_556 ?
C23 H271 3.98(5) . . ?
C23 H272 3.83(4) . . ?
C24 C26 2.366(8) . . ?
C24 C26 4.253(8) . 1_556 ?
C24 C27 2.407(6) . . ?
C24 C28 3.640(7) . . ?
C24 C29 4.160(10) . . ?
C24 O1 3.901(6) . 3_457 ?
C24 H4 2.87(3) . 3_457 ?
C24 H141 3.81(4) . 3_557 ?
C24 H181 3.76(4) . 3_557 ?
C24 H182 3.08(4) . 3_557 ?
C24 H22 3.24(4) . . ?
C24 H23 2.04(3) . . ?
C24 H25 2.03(3) . . ?
C24 H26 3.03(5) . . ?
C24 H26 3.76(5) . 1_556 ?
C24 H271 2.67(5) . . ?
C24 H272 2.58(5) . . ?
C24 H282 3.85(5) . . ?
C24 H291 3.74(6) . . ?
C25 C27 2.880(8) . . ?
C25 C28 4.333(9) . 1_554 ?
C25 C28 4.334(9) . . ?
C25 O1 3.627(7) . 3_456 ?
C25 O3 4.105(7) . 1_554 ?
C25 O3 2.458(7) . . ?
C25 H4 2.99(3) . 3_457 ?
C25 H62 3.84(3) . 3_457 ?
C25 H20 3.87(4) . . ?
C25 H22 3.70(4) . . ?
C25 H23 3.26(4) . . ?
C25 H23 3.99(4) . 1_554 ?
C25 H26 1.83(4) . . ?
C25 H271 2.86(5) . . ?
C25 H272 2.79(4) . . ?
C25 H281 3.85(4) . 2_564 ?
C25 H282 3.49(5) . 1_554 ?
C26 C27 4.219(8) . . ?
C26 O1 3.479(7) . 3_456 ?
C26 O3 3.835(7) . 1_554 ?
C26 O3 3.653(7) . . ?
C26 H4 3.28(3) . 3_457 ?
C26 H62 3.22(3) . 3_457 ?
C26 H20 2.53(4) . . ?
C26 H22 3.22(3) . . ?
C26 H23 3.69(4) . . ?
C26 H23 3.07(4) . 1_554 ?
C26 H25 1.99(4) . . ?
C26 H282 4.02(5) . 1_554 ?
C27 C28 4.200(10) . 2_564 ?
C27 C29 2.450(10) . . ?
C27 C30 3.840(10) . . ?
C27 O1 3.419(8) . 3_457 ?
C27 O1 3.739(6) . 4_656 ?
C27 H4 3.93(3) . 3_457 ?
C27 H182 3.53(4) . 3_557 ?
C27 H23 3.89(2) . . ?
C27 H25 2.61(3) . . ?
C27 H281 3.77(4) . 2_564 ?
C27 H281 2.07(4) . . ?
C27 H282 2.07(5) . . ?
C27 H282 3.60(5) . 2_564 ?
C27 H291 2.57(6) . . ?
C27 H292 2.64(6) . . ?
C27 H302 3.47(9) . 1_554 ?
C28 C30 2.54(2) . . ?
C28 O1 3.709(8) . 4_656 ?
C28 O1 3.618(8) . 3_457 ?
C28 O3 2.365(6) . . ?
C28 H2 3.51(5) . 4_656 ?
C28 H182 3.90(4) . 3_557 ?
C28 H25 3.55(3) . 1_556 ?
C28 H271 2.08(5) . . ?
C28 H272 3.36(5) . 2_565 ?
C28 H272 2.08(5) . . ?
C28 H282 4.01(5) . 2_564 ?
C28 H291 1.96(4) . . ?
C28 H292 2.05(5) . . ?
C28 H301 2.73(7) . . ?
C28 H302 2.68(9) . . ?
C28 H303 3.40(10) . . ?
C29 O1 4.400(10) . 4_656 ?
C29 O3 2.850(10) . . ?
C29 H1 3.25(4) . 3_557 ?
C29 H2 3.27(5) . 4_656 ?
C29 H182 3.22(4) . 3_557 ?
C29 H183 3.55(4) . 3_557 ?
C29 H25 3.91(4) . 1_556 ?
C29 H271 2.63(5) . . ?
C29 H271 4.00(5) . 1_556 ?
C29 H272 3.35(5) . . ?
C29 H281 2.05(4) . . ?
C29 H282 2.06(5) . . ?
C29 H301 2.02(6) . . ?
C29 H302 2.14(9) . . ?
C29 H303 2.10(10) . . ?
C29 H303 3.80(10) . 2_664 ?
C30 O1 3.720(10) . 4_657 ?
C30 O3 4.270(10) . . ?
C30 H1 3.51(4) . 3_557 ?
C30 H2 3.95(4) . 3_557 ?
C30 H2 3.35(6) . 4_656 ?
C30 H2 3.98(6) . 4_657 ?
C30 H183 3.67(4) . 4_657 ?
C30 H271 4.04(5) . . ?
C30 H271 3.43(5) . 1_556 ?
C30 H281 2.73(4) . . ?
C30 H282 2.81(5) . . ?
C30 H291 2.04(7) . . ?
C30 H292 2.02(8) . . ?
C30 H292 3.66(6) . 2_665 ?
C30 H303 3.80(10) . 2_664 ?
O1 O3 3.467(5) . 3_557 ?
O1 H2 2.58(4) . . ?
O1 H4 2.57(3) . . ?
O1 H25 3.13(4) . 3_556 ?
O1 H26 2.91(3) . 3_556 ?
O1 H271 3.38(5) . 4_646 ?
O1 H272 3.78(4) . 4_646 ?
O1 H272 2.74(4) . 3_557 ?
O1 H281 2.88(3) . 4_646 ?
O1 H282 2.94(5) . 3_557 ?
O1 H301 3.34(6) . 4_647 ?
O1 H302 2.80(10) . 4_647 ?
O2 H71 3.38(3) . 3_456 ?
O2 H72 2.33(3) . 3_456 ?
O2 H11 3.42(3) . . ?
O2 H11 3.26(3) . 3_456 ?
O2 H131 2.95(3) . . ?
O2 H132 2.89(3) . . ?
O2 H151 2.60(4) . 1_554 ?
O2 H152 3.09(3) . 3_456 ?
O2 H152 4.00(3) . 1_554 ?
O2 H191 3.80(4) . 3_556 ?
O2 H191 3.16(3) . . ?
O2 H193 3.22(4) . 1_554 ?
O2 H193 3.48(4) . . ?
O2 H20 2.60(3) . . ?
O2 H22 3.18(4) . 1_554 ?
O3 H4 3.44(3) . 3_457 ?
O3 H141 3.69(3) . 3_557 ?
O3 H181 3.84(4) . 3_557 ?
O3 H182 2.64(4) . 3_557 ?
O3 H183 3.68(3) . 3_557 ?
O3 H23 2.46(2) . . ?
O3 H25 3.73(3) . 1_556 ?
O3 H25 2.69(3) . . ?
O3 H26 3.46(5) . 1_556 ?
O3 H271 1.99(5) . . ?
O3 H272 1.99(5) . . ?
O3 H281 3.27(4) . . ?
O3 H282 2.59(5) . . ?
O3 H291 2.48(5) . . ?
O3 H292 3.16(8) . . ?
H1 H2 2.35(5) . . ?
H1 H61 3.24(5) . 1_554 ?
H1 H9 2.94(4) . . ?
H1 H141 3.02(5) . . ?
H1 H142 2.13(5) . . ?
H1 H181 3.53(6) . . ?
H1 H181 3.27(6) . 1_554 ?
H1 H182 2.43(5) . . ?
H1 H183 2.90(6) . . ?
H1 H183 3.26(6) . 1_554 ?
H1 H291 2.54(6) . 3_457 ?
H1 H292 3.40(10) . 3_457 ?
H1 H303 2.80(10) . 3_457 ?
H2 H61 3.63(6) . 1_554 ?
H2 H183 3.47(6) . 1_554 ?
H2 H281 2.87(5) . 4_646 ?
H2 H292 2.70(10) . 4_646 ?
H2 H301 2.73(8) . 4_646 ?
H2 H302 3.30(10) . 4_647 ?
H2 H303 3.00(10) . 3_457 ?
H4 H61 3.34(5) . . ?
H4 H62 2.30(4) . . ?
H4 H72 3.48(4) . . ?
H4 H20 3.53(5) . 3_556 ?
H4 H23 3.50(5) . 3_557 ?
H4 H25 3.43(5) . 3_557 ?
H4 H26 3.57(6) . 3_557 ?
H4 H26 3.35(6) . 3_556 ?
H4 H272 3.27(6) . 3_557 ?
H4 H301 3.58(7) . 4_647 ?
H61 H62 1.62(5) . . ?
H61 H71 2.35(4) . . ?
H61 H72 2.92(5) . . ?
H61 H8 2.65(5) . . ?
H61 H9 2.49(5) . 1_556 ?
H61 H132 2.82(5) . 1_556 ?
H61 H142 2.73(6) . 1_556 ?
H61 H181 2.23(5) . . ?
H61 H183 3.02(5) . . ?
H62 H71 2.43(4) . . ?
H62 H72 2.40(4) . . ?
H62 H9 3.23(5) . 1_556 ?
H62 H20 3.20(6) . 3_557 ?
H62 H26 3.22(6) . 3_557 ?
H71 H72 1.64(5) . . ?
H71 H8 2.29(5) . . ?
H71 H9 3.59(4) . . ?
H71 H9 3.51(4) . 1_556 ?
H71 H11 3.04(5) . . ?
H71 H11 3.48(5) . 1_556 ?
H71 H132 2.59(5) . 1_556 ?
H71 H151 2.88(5) . . ?
H71 H152 2.71(4) . . ?
H71 H191 3.42(5) . 3_557 ?
H71 H193 2.77(5) . 3_557 ?
H72 H8 2.83(4) . . ?
H72 H9 2.58(5) . . ?
H72 H11 2.50(4) . . ?
H72 H152 2.98(3) . . ?
H72 H193 3.44(5) . 3_557 ?
H72 H20 3.03(6) . 3_556 ?
H8 H9 2.75(4) . . ?
H8 H11 2.69(4) . . ?
H8 H131 3.21(4) . 1_556 ?
H8 H132 2.40(4) . 1_556 ?
H8 H141 2.57(5) . . ?
H8 H142 3.53(4) . 1_556 ?
H8 H151 2.80(4) . . ?
H8 H152 3.42(4) . . ?
H8 H181 2.33(5) . . ?
H8 H182 3.29(5) . . ?
H8 H192 2.41(4) . . ?
H8 H193 3.03(5) . . ?
H9 H11 2.46(3) . . ?
H9 H132 2.71(5) . . ?
H9 H141 2.88(5) . . ?
H9 H142 2.46(5) . . ?
H9 H181 3.54(5) . . ?
H9 H182 3.62(5) . . ?
H11 H131 3.50(5) . . ?
H11 H132 2.52(5) . . ?
H11 H151 2.70(5) . . ?
H11 H152 2.10(4) . . ?
H11 H191 2.87(4) . 3_556 ?
H11 H193 3.52(4) . . ?
H131 H132 1.59(5) . . ?
H131 H141 2.38(5) . . ?
H131 H142 2.41(4) . . ?
H131 H152 2.92(4) . 3_456 ?
H131 H181 3.60(5) . 1_554 ?
H131 H191 2.50(5) . . ?
H131 H192 2.76(6) . . ?
H131 H192 3.45(6) . 1_554 ?
H131 H193 3.64(5) . 1_554 ?
H131 H193 3.53(5) . . ?
H131 H22 3.50(5) . 3_456 ?
H132 H141 2.97(5) . . ?
H132 H142 2.44(4) . . ?
H132 H151 3.11(5) . 1_554 ?
H132 H181 3.25(5) . 1_554 ?
H132 H191 3.60(5) . . ?
H132 H192 3.63(6) . . ?
H141 H142 1.68(5) . . ?
H141 H181 2.82(6) . . ?
H141 H182 2.24(5) . . ?
H141 H183 3.61(5) . . ?
H141 H191 3.15(5) . . ?
H141 H192 2.15(5) . . ?
H141 H23 2.42(6) . 3_457 ?
H142 H181 2.42(6) . 1_554 ?
H142 H182 2.92(4) . . ?
H142 H183 3.43(5) . 1_554 ?
H151 H152 1.64(5) . . ?
H151 H191 3.60(5) . . ?
H151 H192 3.31(5) . . ?
H151 H193 2.23(5) . . ?
H151 H22 2.44(5) . . ?
H152 H191 3.06(4) . 3_556 ?
H152 H191 3.54(4) . 3_557 ?
H152 H192 3.41(5) . 3_557 ?
H152 H193 3.60(4) . . ?
H152 H193 2.95(5) . 3_557 ?
H152 H22 2.41(4) . . ?
H181 H182 1.64(5) . . ?
H181 H183 1.63(6) . . ?
H182 H183 1.58(5) . . ?
H182 H23 3.07(5) . 3_457 ?
H182 H271 3.38(6) . 3_457 ?
H182 H291 2.44(7) . 3_457 ?
H182 H292 3.10(10) . 3_457 ?
H183 H271 3.57(6) . 3_457 ?
H183 H291 3.02(8) . 3_457 ?
H183 H292 3.00(10) . 3_457 ?
H183 H301 3.05(8) . 4_647 ?
H191 H192 1.48(5) . . ?
H191 H193 1.53(5) . . ?
H191 H22 2.96(5) . 3_457 ?
H191 H23 3.34(5) . 3_457 ?
H192 H193 1.69(6) . . ?
H192 H22 2.58(5) . 3_457 ?
H192 H23 2.61(5) . 3_457 ?
H193 H22 3.33(5) . 3_457 ?
H20 H22 3.25(6) . 1_554 ?
H20 H23 2.91(6) . 1_554 ?
H20 H26 2.26(4) . . ?
H22 H23 2.32(5) . . ?
H23 H26 2.79(6) . 1_556 ?
H25 H26 2.20(5) . . ?
H25 H271 2.41(6) . . ?
H25 H272 2.45(5) . . ?
H25 H281 3.18(6) . 2_564 ?
H25 H282 2.64(6) . 1_554 ?
H25 H302 3.60(10) . 1_554 ?
H271 H272 1.81(7) . . ?
H271 H281 2.44(6) . . ?
H271 H282 2.93(7) . . ?
H271 H282 3.49(7) . 1_554 ?
H271 H291 2.76(9) . . ?
H271 H292 2.38(8) . . ?
H271 H302 2.50(10) . 1_554 ?
H271 H303 3.40(10) . 1_554 ?
H272 H281 2.41(6) . . ?
H272 H281 2.89(6) . 2_564 ?
H272 H282 2.83(7) . 2_564 ?
H272 H282 2.34(6) . . ?
H272 H291 3.51(7) . . ?
H272 H292 3.61(7) . . ?
H272 H302 3.58(9) . 2_564 ?
H281 H282 3.50(6) . 2_564 ?
H281 H282 1.67(6) . . ?
H281 H291 2.78(6) . . ?
H281 H292 2.39(7) . . ?
H281 H301 2.55(8) . . ?
H281 H302 2.84(9) . . ?
H282 H291 2.37(6) . . ?
H282 H292 2.91(7) . . ?
H282 H301 3.07(9) . . ?
H282 H302 2.50(10) . . ?
H282 H303 3.60(10) . . ?
H291 H292 1.40(10) . . ?
H291 H301 2.77(9) . . ?
H291 H302 2.60(10) . . ?
H291 H303 2.30(10) . . ?
H292 H301 2.30(10) . . ?
H292 H302 3.60(10) . 1_554 ?
H292 H302 2.90(10) . . ?
H292 H303 3.00(10) . 2_664 ?
H292 H303 2.50(10) . . ?
H301 H302 1.40(10) . . ?
H301 H303 1.80(10) . . ?
H302 H303 1.70(10) . . ?
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 . . . . .5(7) yes
C10 C1 C2 H2 . . . . -175(3) ?
H1 C1 C2 C3 . . . . -177(3) ?
H1 C1 C2 H2 . . . . 7(4) ?
C2 C1 C10 C5 . . . . -.1(6) yes
C2 C1 C10 C9 . . . . 117.9(5) ?
C2 C1 C10 C18 . . . . -120.7(5) ?
H1 C1 C10 C5 . . . . 178(2) ?
H1 C1 C10 C9 . . . . -64(2) ?
H1 C1 C10 C18 . . . . 57(2) ?
C1 C2 C3 C4 . . . . -.3(7) yes
C1 C2 C3 O1 . . . . 179.5(5) ?
H2 C2 C3 C4 . . . . 176(3) ?
H2 C2 C3 O1 . . . . -4(3) ?
C2 C3 C4 C5 . . . . -.4(7) yes
C2 C3 C4 H4 . . . . -172(2) ?
O1 C3 C4 C5 . . . . 179.7(5) ?
O1 C3 C4 H4 . . . . 8(2) ?
C3 C4 C5 C6 . . . . -176.6(4) ?
C3 C4 C5 C10 . . . . .9(7) yes
H4 C4 C5 C6 . . . . -5(2) ?
H4 C4 C5 C10 . . . . 173(2) ?
C4 C5 C6 C7 . . . . 117.8(5) ?
C4 C5 C6 H61 . . . . -124(2) ?
C4 C5 C6 H62 . . . . -4(2) ?
C10 C5 C6 C7 . . . . -59.9(4) ?
C10 C5 C6 H61 . . . . 59(2) ?
C10 C5 C6 H62 . . . . 178(2) ?
C4 C5 C10 C1 . . . . -.6(6) yes
C4 C5 C10 C9 . . . . -119.9(4) ?
C4 C5 C10 C18 . . . . 118.3(5) ?
C6 C5 C10 C1 . . . . 177.0(3) ?
C6 C5 C10 C9 . . . . 57.7(4) ?
C6 C5 C10 C18 . . . . -64.1(4) ?
C5 C6 C7 C8 . . . . 55.2(4) ?
C5 C6 C7 H71 . . . . 174(2) ?
C5 C6 C7 H72 . . . . -66(2) ?
H61 C6 C7 C8 . . . . -64(2) ?
H61 C6 C7 H71 . . . . 55(3) ?
H61 C6 C7 H72 . . . . 175(3) ?
H62 C6 C7 C8 . . . . 176(2) ?
H62 C6 C7 H71 . . . . -65(3) ?
H62 C6 C7 H72 . . . . 55(3) ?
C6 C7 C8 C9 . . . . -53.2(4) ?
C6 C7 C8 C11 . . . . -173.6(3) ?
C6 C7 C8 H8 . . . . 66(2) ?
H71 C7 C8 C9 . . . . -174(2) ?
H71 C7 C8 C11 . . . . 66(2) ?
H71 C7 C8 H8 . . . . -54(3) ?
H72 C7 C8 C9 . . . . 68.0(10) ?
H72 C7 C8 C11 . . . . -53.0(10) ?
H72 C7 C8 H8 . . . . -173(3) ?
C7 C8 C9 C10 . . . . 52.5(4) ?
C7 C8 C9 C14 . . . . -178.3(3) ?
C7 C8 C9 H9 . . . . -58(2) ?
C11 C8 C9 C10 . . . . 175.6(3) ?
C11 C8 C9 C14 . . . . -55.1(4) ?
C11 C8 C9 H9 . . . . 66(2) ?
H8 C8 C9 C10 . . . . -69(2) ?
H8 C8 C9 C14 . . . . 60(2) ?
H8 C8 C9 H9 . . . . -179(3) ?
C7 C8 C11 C12 . . . . -178.0(3) ?
C7 C8 C11 C15 . . . . -52.6(4) ?
C7 C8 C11 H11 . . . . 63(2) ?
C9 C8 C11 C12 . . . . 59.1(4) ?
C9 C8 C11 C15 . . . . -175.4(3) ?
C9 C8 C11 H11 . . . . -60(2) ?
H8 C8 C11 C12 . . . . -56(2) ?
H8 C8 C11 C15 . . . . 69(2) ?
H8 C8 C11 H11 . . . . -175(3) ?
C8 C9 C10 C1 . . . . -173.3(3) ?
C8 C9 C10 C5 . . . . -52.7(4) ?
C8 C9 C10 C18 . . . . 68.1(4) ?
C14 C9 C10 C1 . . . . 58.3(4) ?
C14 C9 C10 C5 . . . . 179.0(3) ?
C14 C9 C10 C18 . . . . -60.2(4) ?
H9 C9 C10 C1 . . . . -59(2) ?
H9 C9 C10 C5 . . . . 62(2) ?
H9 C9 C10 C18 . . . . -177(2) ?
C8 C9 C14 C13 . . . . 54.4(4) ?
C8 C9 C14 H141 . . . . -67.0(10) ?
C8 C9 C14 H142 . . . . 179(2) ?
C10 C9 C14 C13 . . . . -176.5(3) ?
C10 C9 C14 H141 . . . . 62.0(10) ?
C10 C9 C14 H142 . . . . -52(2) ?
H9 C9 C14 C13 . . . . -65(2) ?
H9 C9 C14 H141 . . . . 174(2) ?
H9 C9 C14 H142 . . . . 59(2) ?
C1 C10 C18 H181 . . . . -173(3) ?
C1 C10 C18 H182 . . . . -54(2) ?
C1 C10 C18 H183 . . . . 59(3) ?
C5 C10 C18 H181 . . . . 66(3) ?
C5 C10 C18 H182 . . . . -175(2) ?
C5 C10 C18 H183 . . . . -62(3) ?
C9 C10 C18 H181 . . . . -53(3) ?
C9 C10 C18 H182 . . . . 66(2) ?
C9 C10 C18 H183 . . . . 179(3) ?
C8 C11 C12 C13 . . . . -60.1(4) ?
C8 C11 C12 C17 . . . . 177.7(3) ?
C8 C11 C12 C19 . . . . 65.1(4) ?
C15 C11 C12 C13 . . . . 165.2(3) ?
C15 C11 C12 C17 . . . . 43.0(3) ?
C15 C11 C12 C19 . . . . -69.6(4) ?
H11 C11 C12 C13 . . . . 59.0(10) ?
H11 C11 C12 C17 . . . . -63.0(10) ?
H11 C11 C12 C19 . . . . -175.0(10) ?
C8 C11 C15 C16 . . . . -165.6(3) ?
C8 C11 C15 H151 . . . . -51(2) ?
C8 C11 C15 H152 . . . . 80(2) ?
C12 C11 C15 C16 . . . . -36.1(3) ?
C12 C11 C15 H151 . . . . 78(2) ?
C12 C11 C15 H152 . . . . -150(2) ?
H11 C11 C15 C16 . . . . 75(2) ?
H11 C11 C15 H151 . . . . -171(3) ?
H11 C11 C15 H152 . . . . -40(3) ?
C11 C12 C13 C14 . . . . 54.4(4) ?
C11 C12 C13 H131 . . . . 176(2) ?
C11 C12 C13 H132 . . . . -67(2) ?
C17 C12 C13 C14 . . . . 166.9(3) ?
C17 C12 C13 H131 . . . . -71(2) ?
C17 C12 C13 H132 . . . . 46(2) ?
C19 C12 C13 C14 . . . . -71.4(4) ?
C19 C12 C13 H131 . . . . 51(2) ?
C19 C12 C13 H132 . . . . 167(2) ?
C11 C12 C17 C16 . . . . -33.7(4) ?
C11 C12 C17 O2 . . . . 143.8(4) ?
C13 C12 C17 C16 . . . . -151.7(3) ?
C13 C12 C17 O2 . . . . 25.9(6) ?
C19 C12 C17 C16 . . . . 83.7(4) ?
C19 C12 C17 O2 . . . . -98.7(5) ?
C11 C12 C19 H191 . . . . 174(3) ?
C11 C12 C19 H192 . . . . -76(2) ?
C11 C12 C19 H193 . . . . 58(2) ?
C13 C12 C19 H191 . . . . -62(3) ?
C13 C12 C19 H192 . . . . 48(2) ?
C13 C12 C19 H193 . . . . -177(2) ?
C17 C12 C19 H191 . . . . 65(3) ?
C17 C12 C19 H192 . . . . 175(2) ?
C17 C12 C19 H193 . . . . -50(2) ?
C12 C13 C14 C9 . . . . -53.4(5) ?
C12 C13 C14 H141 . . . . 66(2) ?
C12 C13 C14 H142 . . . . -180(2) ?
H131 C13 C14 C9 . . . . -175(2) ?
H131 C13 C14 H141 . . . . -55(3) ?
H131 C13 C14 H142 . . . . 59(3) ?
H132 C13 C14 C9 . . . . 67(2) ?
H132 C13 C14 H141 . . . . -173(3) ?
H132 C13 C14 H142 . . . . -59(3) ?
C11 C15 C16 C17 . . . . 14.8(4) ?
C11 C15 C16 C20 . . . . -167.2(4) ?
H151 C15 C16 C17 . . . . -101(2) ?
H151 C15 C16 C20 . . . . 77(2) ?
H152 C15 C16 C17 . . . . 130(2) ?
H152 C15 C16 C20 . . . . -52(2) ?
C15 C16 C17 C12 . . . . 12.1(4) ?
C15 C16 C17 O2 . . . . -165.4(4) ?
C20 C16 C17 C12 . . . . -166.2(3) ?
C20 C16 C17 O2 . . . . 16.2(6) ?
C15 C16 C20 C21 . . . . -2.6(8) ?
C15 C16 C20 H20 . . . . 180(3) ?
C17 C16 C20 C21 . . . . 175.3(4) ?
C17 C16 C20 H20 . . . . -2(3) ?
C16 C20 C21 C22 . . . . -12.6(7) yes
C16 C20 C21 C26 . . . . 172.6(5) ?
H20 C20 C21 C22 . . . . 165(3) ?
H20 C20 C21 C26 . . . . -10(3) ?
C20 C21 C22 C23 . . . . -177.4(4) ?
C20 C21 C22 H22 . . . . 3(3) ?
C26 C21 C22 C23 . . . . -2.3(6) ?
C26 C21 C22 H22 . . . . 178(3) ?
C20 C21 C26 C25 . . . . 177.2(5) ?
C20 C21 C26 H26 . . . . 10(4) ?
C22 C21 C26 C25 . . . . 1.9(8) ?
C22 C21 C26 H26 . . . . -166(4) ?
C21 C22 C23 C24 . . . . 2.2(7) ?
C21 C22 C23 H23 . . . . 177(3) ?
H22 C22 C23 C24 . . . . -178(3) ?
H22 C22 C23 H23 . . . . -4(4) ?
C22 C23 C24 C25 . . . . -1.4(7) ?
C22 C23 C24 O3 . . . . 177.6(4) ?
H23 C23 C24 C25 . . . . -176(3) ?
H23 C23 C24 O3 . . . . 3(3) ?
C23 C24 C25 C26 . . . . 1.0(7) ?
C23 C24 C25 H25 . . . . -178(3) ?
O3 C24 C25 C26 . . . . -178.0(5) ?
O3 C24 C25 H25 . . . . 3(3) ?
C23 C24 O3 C27 . . . . -170.8(4) ?
C25 C24 O3 C27 . . . . 8.2(7) ?
C24 C25 C26 C21 . . . . -1.3(9) ?
C24 C25 C26 H26 . . . . 165(4) ?
H25 C25 C26 C21 . . . . 178(3) ?
H25 C25 C26 H26 . . . . -16(5) ?
O3 C27 C28 C29 . . . . 61.6(8) ?
O3 C27 C28 H281 . . . . -178(2) ?
O3 C27 C28 H282 . . . . -61(3) ?
H271 C27 C28 C29 . . . . -52(3) ?
H271 C27 C28 H281 . . . . 69(4) ?
H271 C27 C28 H282 . . . . -175(4) ?
H272 C27 C28 C29 . . . . 175(3) ?
H272 C27 C28 H281 . . . . -64(3) ?
H272 C27 C28 H282 . . . . 52(4) ?
C28 C27 O3 C24 . . . . 173.7(5) ?
H271 C27 O3 C24 . . . . -70(3) ?
H272 C27 O3 C24 . . . . 57(2) ?
C27 C28 C29 C30 . . . . 175.1(8) ?
C27 C28 C29 H291 . . . . -51(6) ?
C27 C28 C29 H292 . . . . 55(6) ?
H281 C28 C29 C30 . . . . 54(2) ?
H281 C28 C29 H291 . . . . -172(6) ?
H281 C28 C29 H292 . . . . -66(6) ?
H282 C28 C29 C30 . . . . -62(3) ?
H282 C28 C29 H291 . . . . 72(6) ?
H282 C28 C29 H292 . . . . 178(7) ?
C28 C29 C30 H301 . . . . -56(5) ?
C28 C29 C30 H302 . . . . 39(6) ?
C28 C29 C30 H303 . . . . 150(6) ?
H291 C29 C30 H301 . . . . 173(6) ?
H291 C29 C30 H302 . . . . -93(7) ?
H291 C29 C30 H303 . . . . 18(7) ?
H292 C29 C30 H301 . . . . 67(7) ?
H292 C29 C30 H302 . . . . 161(8) ?
H292 C29 C30 H303 . . . . -88(8) ?
