#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008533.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_2008533
loop_
_publ_author_name
'Bhattacharyya, Kinkini'
'Kar, Tanusree'
'Dutta, Pradeep Kumar'
'Bocelli, Gabriele'
'Righi, Lara'
_publ_section_title
;
 Dimethyl oleana-13(18),15(16)-diene-3β,28-diacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              992
_journal_page_last               994
_journal_paper_doi               10.1107/S0108270199002255
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C34 H52 O4'
_chemical_formula_sum            'C34 H52 O4'
_chemical_formula_weight         524.79
_chemical_melting_point          475.15
_chemical_name_systematic
;
 Oleana-13(18), 15(16)-diene-3β, 28-diol diacetate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 103.05(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.835(2)
_cell_length_b                   7.157(3)
_cell_length_c                   14.971(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      11.9
_cell_volume                     1548.5(8)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Belletti et al, 1993)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED four-circle'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.1704
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3296
_diffrn_reflns_theta_max         70.03
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   '0.2(5) - not reliably determined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.822
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_obs          .0539
_refine_ls_shift/esd_max         -0.03
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.076P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1716
_refine_ls_wR_factor_obs         .1247
_reflns_number_observed          1674
_reflns_number_total             3189
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1304.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '202\%C' was changed to '475.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '202\%C' was changed to '475.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.076P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.076P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1548.5(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008533
_cod_database_fobs_code          2008533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .6569(3) .2253(7) .3045(3) .0602(12) Uani d . 1 . C
H11 .6360(3) .1004(7) .2848(3) .072 Uiso calc R 1 . H
H12 .6771(3) .2851(7) .2542(3) .072 Uiso calc R 1 . H
C2 .7390(3) .2109(7) .3867(3) .0665(13) Uani d . 1 . C
H21 .7210(3) .1397(7) .4350(3) .080 Uiso calc R 1 . H
H22 .7892(3) .1448(7) .3687(3) .080 Uiso calc R 1 . H
C3 .7721(3) .4001(7) .4226(3) .0576(12) Uani d . 1 . C
H3 .7955(3) .4664(7) .3752(3) .069 Uiso calc R 1 . H
C4 .6978(3) .5205(6) .4504(3) .0568(11) Uani d . 1 . C
C5 .6141(3) .5262(6) .3673(3) .0492(10) Uani d . 1 . C
H5 .6383(3) .5860(6) .3186(3) .059 Uiso calc R 1 . H
C6 .5349(3) .6544(7) .3796(3) .0613(12) Uani d . 1 . C
H61 .5002(3) .5938(7) .4191(3) .074 Uiso calc R 1 . H
H62 .5604(3) .7696(7) .4090(3) .074 Uiso calc R 1 . H
C7 .4708(3) .6988(6) .2884(3) .0585(11) Uani d . 1 . C
H71 .5052(3) .7668(6) .2510(3) .070 Uiso calc R 1 . H
H72 .4218(3) .7799(6) .2988(3) .070 Uiso calc R 1 . H
C8 .4266(3) .5241(6) .2347(3) .0498(10) Uani d . 1 . C
C9 .5048(3) .3805(6) .2325(3) .0475(10) Uani d . 1 . C
H9 .5425(3) .4398(6) .1945(3) .057 Uiso calc R 1 . H
C10 .5747(3) .3368(6) .3252(3) .0514(11) Uani d . 1 . C
C11 .4653(3) .2060(6) .1791(3) .0567(12) Uani d . 1 . C
H111 .4257(3) .1411(6) .2124(3) .068 Uiso calc R 1 . H
H112 .5156(3) .1228(6) .1746(3) .068 Uiso calc R 1 . H
C12 .4094(3) .2528(7) .0825(3) .0587(12) Uani d . 1 . C
H121 .4515(3) .2955(7) .0458(3) .070 Uiso calc R 1 . H
H122 .3797(3) .1399(7) .0544(3) .070 Uiso calc R 1 . H
C13 .3362(3) .4009(6) .0810(3) .0513(11) Uani d . 1 . C
C14 .3755(3) .5787(6) .1325(3) .0507(11) Uani d . 1 . C
C15 .3019(3) .7226(7) .1326(3) .0599(12) Uani d . 1 . C
H15 .3176(3) .8283(7) .1689(3) .072 Uiso calc R 1 . H
C16 .2160(3) .7073(7) .0838(3) .0656(13) Uani d . 1 . C
H16 .1760(3) .8067(7) .0855(3) .079 Uiso calc R 1 . H
C17 .1780(3) .5409(7) .0258(3) .0571(12) Uani d . 1 . C
C18 .2492(3) .3847(6) .0333(3) .0504(10) Uani d . 1 . C
C19 .2128(3) .2204(7) -.0284(3) .0588(12) Uani d . 1 . C
H191 .1582(3) .1707(7) -.0113(3) .071 Uiso calc R 1 . H
H192 .2593(3) .1227(7) -.0191(3) .071 Uiso calc R 1 . H
C20 .1880(3) .2747(7) -.1307(3) .0639(13) Uani d . 1 . C
C21 .1201(4) .4414(8) -.1429(3) .077(2) Uani d . 1 . C
H211 .1108(4) .4875(8) -.2053(3) .092 Uiso calc R 1 . H
H212 .0608(4) .3981(8) -.1340(3) .092 Uiso calc R 1 . H
C22 .1535(4) .6020(8) -.0768(3) .0721(14) Uani d . 1 . C
H221 .1056(4) .6969(8) -.0851(3) .087 Uiso calc R 1 . H
H222 .2078(4) .6577(8) -.0919(3) .087 Uiso calc R 1 . H
C23 .7377(3) .7189(7) .4699(3) .0717(13) Uani d . 1 . C
H231 .6925(3) .7980(7) .4876(3) .108 Uiso calc R 1 . H
H232 .7533(3) .7682(7) .4157(3) .108 Uiso calc R 1 . H
H233 .7923(3) .7142(7) .5186(3) .108 Uiso calc R 1 . H
C24 .6757(3) .4477(8) .5415(3) .0716(14) Uani d . 1 . C
H241 .6290(3) .5251(8) .5576(3) .107 Uiso calc R 1 . H
H242 .7307(3) .4519(8) .5896(3) .107 Uiso calc R 1 . H
H243 .6537(3) .3213(8) .5332(3) .107 Uiso calc R 1 . H
C25 .5300(3) .2182(7) .3898(3) .0652(13) Uani d . 1 . C
H251 .4787(3) .2851(7) .4035(3) .098 Uiso calc R 1 . H
H252 .5750(3) .1936(7) .4456(3) .098 Uiso calc R 1 . H
H253 .5086(3) .1021(7) .3604(3) .098 Uiso calc R 1 . H
C26 .3517(3) .4490(8) .2815(3) .0654(13) Uani d . 1 . C
H261 .3233(3) .3406(8) .2492(3) .098 Uiso calc R 1 . H
H262 .3056(3) .5436(8) .2806(3) .098 Uiso calc R 1 . H
H263 .3794(3) .4161(8) .3438(3) .098 Uiso calc R 1 . H
C27 .4416(3) .6727(7) .0785(3) .0675(14) Uani d . 1 . C
H271 .4912(3) .5886(7) .0754(3) .101 Uiso calc R 1 . H
H272 .4666(3) .7853(7) .1094(3) .101 Uiso calc R 1 . H
H273 .4078(3) .7024(7) .0176(3) .101 Uiso calc R 1 . H
C28 .0881(3) .4786(8) .0527(3) .0676(14) Uani d . 1 . C
H281 .0413(3) .5748(8) .0352(3) .081 Uiso calc R 1 . H
H282 .0652(3) .3654(8) .0196(3) .081 Uiso calc R 1 . H
C29 .2753(3) .3291(9) -.1625(3) .088(2) Uani d . 1 . C
H291 .3043(3) .4337(9) -.1273(3) .131 Uiso calc R 1 . H
H292 .2591(3) .3623(9) -.2262(3) .131 Uiso calc R 1 . H
H293 .3174(3) .2253(9) -.1540(3) .131 Uiso calc R 1 . H
C30 .1421(4) .1090(9) -.1864(3) .084(2) Uani d . 1 . C
H301 .0872(4) .0749(9) -.1664(3) .125 Uiso calc R 1 . H
H302 .1841(4) .0052(9) -.1779(3) .125 Uiso calc R 1 . H
H303 .1259(4) .1422(9) -.2502(3) .125 Uiso calc R 1 . H
C31 .9336(3) .3565(10) .4918(4) .085(2) Uani d . 1 . C
C32 1.0002(3) .3434(12) .5818(4) .109(2) Uani d . 1 . C
H321 .9707(10) .285(6) .6255(9) .164 Uiso calc R 1 . H
H322 1.020(2) .4665(12) .6027(14) .164 Uiso calc R 1 . H
H323 1.0526(15) .270(5) .5755(8) .164 Uiso calc R 1 . H
C33 .1015(4) .2700(12) .1798(4) .091(2) Uani d D 1 . C
C34A .1090(10) .304(5) .2825(6) .093(6) Uiso d PD .50 1 C
H34A .052(2) .272(11) .2978(12) .139 Uiso calc PR .50 1 H
H34B .122(5) .434(5) .2962(11) .139 Uiso calc PR .50 1 H
H34C .158(4) .229(9) .3176(6) .139 Uiso calc PR .50 1 H
C34B .1182(11) .220(5) .2793(8) .080(6) Uiso d PD .50 2 C
H34D .0607(14) .224(13) .2985(16) .121 Uiso calc PR .50 2 H
H34E .161(5) .309(9) .3146(10) .121 Uiso calc PR .50 2 H
H34F .144(6) .097(7) .2886(12) .121 Uiso calc PR .50 2 H
O1 .8477(2) .3784(5) .5033(2) .0700(9) Uani d . 1 . O
O2 .9516(2) .3488(8) .4181(3) .116(2) Uani d . 1 . O
O3 .1033(2) .4443(6) .1503(2) .0840(11) Uani d . 1 . O
O4 .0893(4) .1366(8) .1286(3) .121(2) Uani d . 1 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 113.2(3) ?
C2 C1 H11 108.9(3) ?
C10 C1 H11 108.9(2) ?
C2 C1 H12 108.9(3) ?
C10 C1 H12 108.9(2) ?
H11 C1 H12 107.7 ?
C3 C2 C1 111.4(4) ?
C3 C2 H21 109.3(3) ?
C1 C2 H21 109.3(3) ?
C3 C2 H22 109.3(2) ?
C1 C2 H22 109.3(2) ?
H21 C2 H22 108.0 ?
O1 C3 C2 109.2(4) ?
O1 C3 C4 107.5(3) ?
C2 C3 C4 114.2(4) yes
O1 C3 H3 108.6(2) ?
C2 C3 H3 108.6(3) ?
C4 C3 H3 108.6(2) ?
C3 C4 C23 107.6(4) ?
C3 C4 C5 107.1(3) ?
C23 C4 C5 109.4(4) ?
C3 C4 C24 110.9(4) ?
C23 C4 C24 106.8(4) ?
C5 C4 C24 114.9(3) ?
C6 C5 C4 114.6(3) ?
C6 C5 C10 110.1(3) ?
C4 C5 C10 117.6(3) ?
C6 C5 H5 104.3(2) ?
C4 C5 H5 104.3(2) ?
C10 C5 H5 104.3(2) ?
C7 C6 C5 111.1(3) ?
C7 C6 H61 109.4(2) ?
C5 C6 H61 109.4(2) ?
C7 C6 H62 109.4(3) ?
C5 C6 H62 109.4(2) ?
H61 C6 H62 108.0 ?
C6 C7 C8 113.9(4) ?
C6 C7 H71 108.8(2) ?
C8 C7 H71 108.8(2) ?
C6 C7 H72 108.8(2) ?
C8 C7 H72 108.8(2) ?
H71 C7 H72 107.7 ?
C26 C8 C7 108.1(3) ?
C26 C8 C9 113.4(4) ?
C7 C8 C9 108.2(3) ?
C26 C8 C14 106.7(3) yes
C7 C8 C14 110.8(3) ?
C9 C8 C14 109.7(3) ?
C11 C9 C8 110.5(3) ?
C11 C9 C10 113.6(3) ?
C8 C9 C10 117.5(3) ?
C11 C9 H9 104.6(2) ?
C8 C9 H9 104.6(2) ?
C10 C9 H9 104.6(2) ?
C25 C10 C1 108.2(4) ?
C25 C10 C5 113.7(3) ?
C1 C10 C5 106.9(3) ?
C25 C10 C9 111.9(3) ?
C1 C10 C9 108.6(3) ?
C5 C10 C9 107.3(3) ?
C9 C11 C12 112.2(4) ?
C9 C11 H111 109.2(2) ?
C12 C11 H111 109.2(2) ?
C9 C11 H112 109.2(2) ?
C12 C11 H112 109.2(2) ?
H111 C11 H112 107.9 ?
C13 C12 C11 113.6(3) ?
C13 C12 H121 108.8(2) ?
C11 C12 H121 108.8(2) ?
C13 C12 H122 108.8(2) ?
C11 C12 H122 108.8(3) ?
H121 C12 H122 107.7 ?
C18 C13 C12 123.5(4) ?
C18 C13 C14 123.7(4) yes
C12 C13 C14 112.5(3) ?
C15 C14 C13 112.0(3) ?
C15 C14 C27 104.3(4) ?
C13 C14 C27 108.1(3) ?
C15 C14 C8 110.8(3) ?
C13 C14 C8 108.9(3) ?
C27 C14 C8 112.7(3) yes
C16 C15 C14 123.6(5) yes
C16 C15 H15 118.2(3) ?
C14 C15 H15 118.2(2) ?
C15 C16 C17 124.9(4) yes
C15 C16 H16 117.5(3) ?
C17 C16 H16 117.5(2) ?
C16 C17 C18 112.0(3) ?
C16 C17 C28 108.1(4) ?
C18 C17 C28 113.2(4) ?
C16 C17 C22 108.7(4) ?
C18 C17 C22 106.4(4) ?
C28 C17 C22 108.3(4) ?
C13 C18 C19 124.2(4) ?
C13 C18 C17 123.2(4) yes
C19 C18 C17 112.2(3) ?
C18 C19 C20 112.5(4) ?
C18 C19 H191 109.1(2) ?
C20 C19 H191 109.1(2) ?
C18 C19 H192 109.1(2) ?
C20 C19 H192 109.1(3) ?
H191 C19 H192 107.8 ?
C30 C20 C29 109.5(4) ?
C30 C20 C19 109.0(4) ?
C29 C20 C19 110.1(4) ?
C30 C20 C21 109.8(4) ?
C29 C20 C21 110.0(4) ?
C19 C20 C21 108.4(4) ?
C22 C21 C20 113.4(4) ?
C22 C21 H211 108.9(3) ?
C20 C21 H211 108.9(2) ?
C22 C21 H212 108.9(3) ?
C20 C21 H212 108.9(3) ?
H211 C21 H212 107.7 ?
C21 C22 C17 113.5(4) ?
C21 C22 H221 108.9(3) ?
C17 C22 H221 108.9(3) ?
C21 C22 H222 108.9(3) ?
C17 C22 H222 108.9(3) ?
H221 C22 H222 107.7 ?
C4 C23 H231 109.5(3) ?
C4 C23 H232 109.5(3) ?
H231 C23 H232 109.5 ?
C4 C23 H233 109.5(2) ?
H231 C23 H233 109.5 ?
H232 C23 H233 109.5 ?
C4 C24 H241 109.5(3) ?
C4 C24 H242 109.5(2) ?
H241 C24 H242 109.5 ?
C4 C24 H243 109.5(3) ?
H241 C24 H243 109.5 ?
H242 C24 H243 109.5 ?
C10 C25 H251 109.5(2) ?
C10 C25 H252 109.5(2) ?
H251 C25 H252 109.5 ?
C10 C25 H253 109.5(2) ?
H251 C25 H253 109.5 ?
H252 C25 H253 109.5 ?
C8 C26 H261 109.5(3) ?
C8 C26 H262 109.5(3) ?
H261 C26 H262 109.5 ?
C8 C26 H263 109.5(2) ?
H261 C26 H263 109.5 ?
H262 C26 H263 109.5 ?
C14 C27 H271 109.5(3) ?
C14 C27 H272 109.5(3) ?
H271 C27 H272 109.5 ?
C14 C27 H273 109.5(2) ?
H271 C27 H273 109.5 ?
H272 C27 H273 109.5 ?
O3 C28 C17 111.4(3) ?
O3 C28 H281 109.4(3) ?
C17 C28 H281 109.4(3) ?
O3 C28 H282 109.4(3) ?
C17 C28 H282 109.4(3) ?
H281 C28 H282 108.0 ?
C20 C29 H291 109.5(3) ?
C20 C29 H292 109.5(2) ?
H291 C29 H292 109.5 ?
C20 C29 H293 109.5(3) ?
H291 C29 H293 109.5 ?
H292 C29 H293 109.5 ?
C20 C30 H301 109.5(3) ?
C20 C30 H302 109.5(3) ?
H301 C30 H302 109.5 ?
C20 C30 H303 109.5(3) ?
H301 C30 H303 109.5 ?
H302 C30 H303 109.5 ?
O2 C31 O1 122.9(5) ?
O2 C31 C32 126.5(5) ?
O1 C31 C32 110.5(5) ?
C31 C32 H321 109.5(4) ?
C31 C32 H322 109.5(4) ?
H321 C32 H322 109.5 ?
C31 C32 H323 109.5(4) ?
H321 C32 H323 109.5 ?
H322 C32 H323 109.5 ?
O4 C33 O3 122.8(5) ?
O4 C33 C34B 114.2(15) ?
O3 C33 C34B 122.9(15) ?
O4 C33 C34A 136.5(14) ?
O3 C33 C34A 100.4(14) ?
C33 C34A H34A 109.5(5) ?
C33 C34A H34B 109.5(13) ?
H34A C34A H34B 109.5 ?
C33 C34A H34C 109.5(12) ?
H34A C34A H34C 109.5 ?
H34B C34A H34C 109.5 ?
C33 C34B H34D 109.5(7) ?
C33 C34B H34E 109.5(11) ?
H34D C34B H34E 109.5 ?
C33 C34B H34F 109.5(15) ?
H34D C34B H34F 109.5 ?
H34E C34B H34F 109.5 ?
C31 O1 C3 118.9(4) ?
C33 O3 C28 119.0(4) ?
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
C1 C2 . 1.528(6) ?
C1 C10 . 1.545(5) ?
C1 H11 . .97 ?
C1 H12 . .97 ?
C2 C3 . 1.497(7) ?
C2 H21 . .97 ?
C2 H22 . .97 ?
C3 O1 . 1.460(5) yes
C3 C4 . 1.529(6) ?
C3 H3 . .98 ?
C4 C23 . 1.541(6) yes
C4 C5 . 1.548(6) ?
C4 C24 . 1.563(6) yes
C5 C6 . 1.534(6) ?
C5 C10 . 1.552(6) ?
C5 H5 . .98 ?
C6 C7 . 1.511(6) ?
C6 H61 . .97 ?
C6 H62 . .97 ?
C7 C8 . 1.550(6) ?
C7 H71 . .97 ?
C7 H72 . .97 ?
C8 C26 . 1.538(5) yes
C8 C9 . 1.556(5) ?
C8 C14 . 1.595(6) yes
C9 C11 . 1.527(6) ?
C9 C10 . 1.565(5) ?
C9 H9 . .98 ?
C10 C25 . 1.544(6) yes
C11 C12 . 1.533(6) ?
C11 H111 . .97 ?
C11 H112 . .97 ?
C12 C13 . 1.514(6) ?
C12 H121 . .97 ?
C12 H122 . .97 ?
C13 C18 . 1.331(5) yes
C13 C14 . 1.533(6) ?
C14 C15 . 1.502(6) ?
C14 C27 . 1.556(6) yes
C15 C16 . 1.322(6) yes
C15 H15 . .93 ?
C16 C17 . 1.506(7) ?
C16 H16 . .93 ?
C17 C18 . 1.525(6) ?
C17 C28 . 1.544(6) ?
C17 C22 . 1.559(6) ?
C18 C19 . 1.518(6) ?
C19 C20 . 1.541(6) ?
C19 H191 . .97 ?
C19 H192 . .97 ?
C20 C30 . 1.520(7) yes
C20 C29 . 1.529(6) yes
C20 C21 . 1.545(7) ?
C21 C22 . 1.525(7) ?
C21 H211 . .97 ?
C21 H212 . .97 ?
C22 H221 . .97 ?
C22 H222 . .97 ?
C23 H231 . .96 ?
C23 H232 . .96 ?
C23 H233 . .96 ?
C24 H241 . .96 ?
C24 H242 . .96 ?
C24 H243 . .96 ?
C25 H251 . .96 ?
C25 H252 . .96 ?
C25 H253 . .96 ?
C26 H261 . .96 ?
C26 H262 . .96 ?
C26 H263 . .96 ?
C27 H271 . .96 ?
C27 H272 . .96 ?
C27 H273 . .96 ?
C28 O3 . 1.448(5) ?
C28 H281 . .97 ?
C28 H282 . .97 ?
C29 H291 . .96 ?
C29 H292 . .96 ?
C29 H293 . .96 ?
C30 H301 . .96 ?
C30 H302 . .96 ?
C30 H303 . .96 ?
C31 O2 . 1.194(6) yes
C31 O1 . 1.333(5) ?
C31 C32 . 1.482(7) ?
C32 H321 . .96 ?
C32 H322 . .96 ?
C32 H323 . .96 ?
C33 O4 . 1.212(8) yes
C33 O3 . 1.326(8) ?
C33 C34B . 1.496(9) ?
C33 C34A . 1.536(9) ?
C34A H34A . .96 ?
C34A H34B . .96 ?
C34A H34C . .96 ?
C34B H34D . .96 ?
C34B H34E . .96 ?
C34B H34F . .96 ?
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_publ_flag
C10 C1 C2 C3 -56.4(5) ?
C1 C2 C3 O1 177.5(3) yes
C1 C2 C3 C4 57.1(5) ?
O1 C3 C4 C23 68.0(4) ?
C2 C3 C4 C23 -170.7(4) ?
O1 C3 C4 C5 -174.5(3) yes
C2 C3 C4 C5 -53.2(5) ?
O1 C3 C4 C24 -48.4(5) ?
C2 C3 C4 C24 72.9(5) ?
C3 C4 C5 C6 -175.3(4) ?
C23 C4 C5 C6 -59.1(5) ?
C24 C4 C5 C6 61.1(5) ?
C3 C4 C5 C10 53.0(5) ?
C23 C4 C5 C10 169.2(4) ?
C24 C4 C5 C10 -70.6(5) ?
C4 C5 C6 C7 162.6(4) ?
C10 C5 C6 C7 -62.2(5) ?
C5 C6 C7 C8 58.6(5) ?
C6 C7 C8 C26 74.0(4) ?
C6 C7 C8 C9 -49.2(5) ?
C6 C7 C8 C14 -169.4(3) ?
C26 C8 C9 C11 60.8(4) ?
C7 C8 C9 C11 -179.2(3) ?
C14 C8 C9 C11 -58.3(4) ?
C26 C8 C9 C10 -71.7(4) ?
C7 C8 C9 C10 48.2(4) ?
C14 C8 C9 C10 169.1(4) ?
C2 C1 C10 C25 -70.8(5) ?
C2 C1 C10 C5 52.0(5) ?
C2 C1 C10 C9 167.5(4) ?
C6 C5 C10 C25 -67.2(4) ?
C4 C5 C10 C25 66.5(5) ?
C6 C5 C10 C1 173.5(3) ?
C4 C5 C10 C1 -52.8(4) ?
C6 C5 C10 C9 57.1(4) ?
C4 C5 C10 C9 -169.2(3) ?
C11 C9 C10 C25 -58.9(4) ?
C8 C9 C10 C25 72.3(5) ?
C11 C9 C10 C1 60.5(4) ?
C8 C9 C10 C1 -168.3(4) ?
C11 C9 C10 C5 175.7(3) ?
C8 C9 C10 C5 -53.1(4) ?
C8 C9 C11 C12 54.5(4) ?
C10 C9 C11 C12 -171.0(3) ?
C9 C11 C12 C13 -51.7(5) ?
C11 C12 C13 C18 -132.7(4) ?
C11 C12 C13 C14 53.0(5) ?
C18 C13 C14 C15 7.2(5) ?
C12 C13 C14 C15 -178.5(3) ?
C18 C13 C14 C27 -107.3(4) ?
C12 C13 C14 C27 67.1(4) ?
C18 C13 C14 C8 130.0(4) ?
C12 C13 C14 C8 -55.7(4) ?
C26 C8 C14 C15 58.9(5) ?
C7 C8 C14 C15 -58.5(4) ?
C9 C8 C14 C15 -177.9(3) ?
C26 C8 C14 C13 -64.8(4) ?
C7 C8 C14 C13 177.9(3) ?
C9 C8 C14 C13 58.5(4) ?
C26 C8 C14 C27 175.3(4) yes
C7 C8 C14 C27 57.9(5) ?
C9 C8 C14 C27 -61.5(5) ?
C13 C14 C15 C16 -8.4(6) ?
C27 C14 C15 C16 108.3(5) ?
C8 C14 C15 C16 -130.2(5) ?
C14 C15 C16 C17 3.6(7) yes
C15 C16 C17 C18 3.0(6) ?
C15 C16 C17 C28 128.4(5) ?
C15 C16 C17 C22 -114.2(5) ?
C12 C13 C18 C19 -2.5(6) yes
C14 C13 C18 C19 171.2(3) ?
C12 C13 C18 C17 -174.8(4) ?
C14 C13 C18 C17 -1.1(6) ?
C16 C17 C18 C13 -4.2(6) ?
C28 C17 C18 C13 -126.7(4) ?
C22 C17 C18 C13 114.4(5) ?
C16 C17 C18 C19 -177.3(3) ?
C28 C17 C18 C19 60.1(5) ?
C22 C17 C18 C19 -58.7(5) ?
C13 C18 C19 C20 -111.6(5) ?
C17 C18 C19 C20 61.5(5) ?
C18 C19 C20 C30 -173.6(4) ?
C18 C19 C20 C29 66.3(5) ?
C18 C19 C20 C21 -54.1(5) ?
C30 C20 C21 C22 169.8(4) ?
C29 C20 C21 C22 -69.7(5) ?
C19 C20 C21 C22 50.8(5) ?
C20 C21 C22 C17 -54.2(5) ?
C16 C17 C22 C21 176.2(4) ?
C18 C17 C22 C21 55.5(5) ?
C28 C17 C22 C21 -66.5(5) ?
C16 C17 C28 O3 -54.5(5) ?
C18 C17 C28 O3 70.2(5) ?
C22 C17 C28 O3 -172.1(4) ?
O2 C31 O1 C3 -2.0(9) ?
C32 C31 O1 C3 178.1(5) yes
C2 C3 O1 C31 85.4(5) ?
C4 C3 O1 C31 -150.2(5) ?
O4 C33 O3 C28 1.4(9) ?
C34B C33 O3 C28 178.9(9) ?
C34A C33 O3 C28 -173.7(7) ?
C17 C28 O3 C33 -109.0(6) ?
