#------------------------------------------------------------------------------
#$Date: 2022-07-23 06:46:14 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109012.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_2109012
loop_
_publ_author_name
'Langer, Dominik'
'Wicher, Barbara'
'Bendzinska-Berus, Wioletta'
'Bednarczyk-Cwynar, Barbara'
'Tykarska, Ewa'
_publ_section_title
;
 Insights into isostructural and non-isostructural crystals of esters of
 oleanolic acid and its 11-oxo derivatives
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622005972
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C33 H54 O3'
_chemical_formula_sum            'C33 H54 O3'
_chemical_formula_weight         498.76
_chemical_name_common
;
isopropyl ester of oleanolic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                94.146(2)
_cell_angle_beta                 96.768(2)
_cell_angle_gamma                96.674(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1971(2)
_cell_length_b                   13.5381(3)
_cell_length_c                   15.4611(4)
_cell_measurement_reflns_used    17895
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.2570
_cell_measurement_theta_min      2.8350
_cell_volume                     1480.16(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.3991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30399
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.424
_diffrn_reflns_theta_min         2.889
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 4285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10656
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+0.1877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                10425
_reflns_number_total             10656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5063sup1.cif
_cod_data_source_block           3_isopropyl_OA
_cod_database_code               2109012
_publcif_datablock.id            {893b4b0f-15b3-4c1d-a405-16f58721b386}
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.974
_oxdiff_exptl_absorpt_empirical_full_min 0.882
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4039(2) 0.20272(13) 0.44749(12) 0.0208(3) Uani 1 1 d . . . . .
H1A H 0.540622 0.225116 0.462192 0.025 Uiso 1 1 calc R U . . .
H1B H 0.349426 0.196714 0.503048 0.025 Uiso 1 1 calc R U . . .
C2A C 0.3767(3) 0.09979(13) 0.39617(13) 0.0226(4) Uani 1 1 d . . . . .
H2A H 0.442061 0.103766 0.343434 0.027 Uiso 1 1 calc R U . . .
H2B H 0.433939 0.051500 0.432842 0.027 Uiso 1 1 calc R U . . .
C3A C 0.1689(2) 0.06309(12) 0.36896(12) 0.0197(3) Uani 1 1 d . . . . .
H3A H 0.106651 0.058303 0.423266 0.024 Uiso 1 1 calc R U . . .
C4A C 0.0677(2) 0.13409(12) 0.31161(12) 0.0190(3) Uani 1 1 d . . . . .
C5A C 0.1030(2) 0.23953(12) 0.36286(11) 0.0168(3) Uani 1 1 d . . . . .
H5A H 0.041825 0.230508 0.417038 0.020 Uiso 1 1 calc R U . . .
C6A C 0.0016(2) 0.31925(12) 0.31784(12) 0.0196(3) Uani 1 1 d . . . . .
H6A H 0.072190 0.343732 0.270783 0.024 Uiso 1 1 calc R U . . .
H6B H -0.126306 0.289653 0.291055 0.024 Uiso 1 1 calc R U . . .
C7A C -0.0130(2) 0.40651(12) 0.38437(12) 0.0191(3) Uani 1 1 d . . . . .
H7A H -0.095289 0.382481 0.427476 0.023 Uiso 1 1 calc R U . . .
H7B H -0.074035 0.458224 0.353559 0.023 Uiso 1 1 calc R U . . .
C8A C 0.1790(2) 0.45463(12) 0.43376(11) 0.0164(3) Uani 1 1 d . . . . .
C9A C 0.2991(2) 0.37254(12) 0.46531(11) 0.0170(3) Uani 1 1 d . . . . .
H9A H 0.232502 0.342165 0.512046 0.020 Uiso 1 1 calc R U . . .
C10A C 0.3116(2) 0.28262(12) 0.39697(11) 0.0172(3) Uani 1 1 d . . . . .
C11A C 0.4930(2) 0.42081(12) 0.51248(12) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.540663 0.375057 0.554592 0.025 Uiso 1 1 calc R U . . .
H11B H 0.582543 0.428175 0.468730 0.025 Uiso 1 1 calc R U . . .
C12A C 0.4911(2) 0.52121(12) 0.56071(12) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.606970 0.552357 0.592186 0.023 Uiso 1 1 calc R U . . .
C13A C 0.3418(2) 0.57028(12) 0.56324(11) 0.0168(3) Uani 1 1 d . . . . .
C14A C 0.1478(2) 0.52157(12) 0.51817(11) 0.0167(3) Uani 1 1 d . . . . .
C15A C 0.0141(2) 0.59961(12) 0.49164(12) 0.0191(3) Uani 1 1 d . . . . .
H15A H 0.041030 0.622043 0.434361 0.023 Uiso 1 1 calc R U . . .
H15B H -0.117754 0.566716 0.484215 0.023 Uiso 1 1 calc R U . . .
C16A C 0.0313(2) 0.69120(12) 0.55738(12) 0.0198(3) Uani 1 1 d . . . . .
H16A H -0.010584 0.670446 0.612810 0.024 Uiso 1 1 calc R U . . .
H16B H -0.052583 0.738781 0.534229 0.024 Uiso 1 1 calc R U . . .
C17A C 0.2343(2) 0.74334(12) 0.57556(11) 0.0183(3) Uani 1 1 d . . . . .
C18A C 0.3619(2) 0.67046(11) 0.61776(11) 0.0171(3) Uani 1 1 d . . . . .
H18A H 0.495647 0.701512 0.619990 0.021 Uiso 1 1 calc R U . . .
C19A C 0.3250(3) 0.65675(12) 0.71253(12) 0.0203(3) Uani 1 1 d . . . . .
H19A H 0.415668 0.614019 0.738416 0.024 Uiso 1 1 calc R U . . .
H19B H 0.196750 0.620744 0.711303 0.024 Uiso 1 1 calc R U . . .
C20A C 0.3412(3) 0.75411(13) 0.77255(12) 0.0229(4) Uani 1 1 d . . . . .
C21A C 0.2131(3) 0.82476(13) 0.72883(13) 0.0246(4) Uani 1 1 d . . . . .
H21A H 0.079690 0.796316 0.727926 0.030 Uiso 1 1 calc R U . . .
H21B H 0.232662 0.889812 0.764356 0.030 Uiso 1 1 calc R U . . .
C22A C 0.2501(3) 0.84189(13) 0.63596(12) 0.0230(4) Uani 1 1 d . . . . .
H22A H 0.378156 0.878333 0.637648 0.028 Uiso 1 1 calc R U . . .
H22B H 0.158648 0.884519 0.610610 0.028 Uiso 1 1 calc R U . . .
C23A C -0.1451(3) 0.09779(13) 0.30238(13) 0.0243(4) Uani 1 1 d . . . . .
H23A H -0.212848 0.137078 0.261290 0.036 Uiso 1 1 calc R U . . .
H23B H -0.190092 0.106054 0.359555 0.036 Uiso 1 1 calc R U . . .
H23C H -0.167784 0.027142 0.280424 0.036 Uiso 1 1 calc R U . . .
C24A C 0.1273(3) 0.13134(13) 0.21945(12) 0.0242(4) Uani 1 1 d . . . . .
H24A H 0.082941 0.065613 0.188384 0.036 Uiso 1 1 calc R U . . .
H24B H 0.265099 0.143725 0.223738 0.036 Uiso 1 1 calc R U . . .
H24C H 0.071899 0.182917 0.187398 0.036 Uiso 1 1 calc R U . . .
C25A C 0.4314(2) 0.31014(13) 0.32382(13) 0.0227(4) Uani 1 1 d . . . . .
H25A H 0.538090 0.360112 0.347806 0.034 Uiso 1 1 calc R U . . .
H25B H 0.353613 0.337521 0.277294 0.034 Uiso 1 1 calc R U . . .
H25C H 0.478752 0.250273 0.299882 0.034 Uiso 1 1 calc R U . . .
C26A C 0.2816(2) 0.51890(13) 0.37108(12) 0.0205(3) Uani 1 1 d . . . . .
H26A H 0.274035 0.480846 0.314120 0.031 Uiso 1 1 calc R U . . .
H26B H 0.414229 0.536944 0.395459 0.031 Uiso 1 1 calc R U . . .
H26C H 0.221742 0.579716 0.363856 0.031 Uiso 1 1 calc R U . . .
C27A C 0.0537(2) 0.45963(13) 0.58590(12) 0.0204(3) Uani 1 1 d . . . . .
H27A H 0.146658 0.422480 0.616320 0.031 Uiso 1 1 calc R U . . .
H27B H -0.051791 0.412696 0.555590 0.031 Uiso 1 1 calc R U . . .
H27C H 0.006857 0.504700 0.628439 0.031 Uiso 1 1 calc R U . . .
C28A C 0.2969(2) 0.77947(12) 0.49101(12) 0.0188(3) Uani 1 1 d . . . . .
C29A C 0.2710(3) 0.72943(15) 0.85902(13) 0.0298(4) Uani 1 1 d . . . . .
H29A H 0.280810 0.790815 0.897856 0.045 Uiso 1 1 calc R U . . .
H29B H 0.348065 0.682527 0.886769 0.045 Uiso 1 1 calc R U . . .
H29C H 0.139021 0.699124 0.847836 0.045 Uiso 1 1 calc R U . . .
C30A C 0.5466(3) 0.80356(14) 0.79094(13) 0.0280(4) Uani 1 1 d . . . . .
H30A H 0.553893 0.864286 0.830375 0.042 Uiso 1 1 calc R U . . .
H30B H 0.591582 0.820807 0.735872 0.042 Uiso 1 1 calc R U . . .
H30C H 0.625387 0.757130 0.818301 0.042 Uiso 1 1 calc R U . . .
C31A C 0.5663(3) 0.82385(17) 0.41596(14) 0.0312(4) Uani 1 1 d . . . . .
H31A H 0.471145 0.855208 0.378144 0.037 Uiso 1 1 calc R U . . .
C32A C 0.7258(3) 0.90174(15) 0.45552(16) 0.0353(5) Uani 1 1 d . . . . .
H32A H 0.675179 0.955928 0.487041 0.053 Uiso 1 1 calc R U . . .
H32B H 0.793055 0.928465 0.409063 0.053 Uiso 1 1 calc R U . . .
H32C H 0.812903 0.871550 0.496237 0.053 Uiso 1 1 calc R U . . .
C33A C 0.6313(3) 0.73828(18) 0.36422(15) 0.0383(5) Uani 1 1 d . . . . .
H33A H 0.714398 0.703688 0.403152 0.058 Uiso 1 1 calc R U . . .
H33B H 0.700129 0.764128 0.317899 0.058 Uiso 1 1 calc R U . . .
H33C H 0.521521 0.691495 0.338037 0.058 Uiso 1 1 calc R U . . .
O28A O 0.1908(2) 0.80832(12) 0.43455(10) 0.0327(3) Uani 1 1 d . . . . .
O29A O 0.4806(2) 0.78232(13) 0.48910(10) 0.0349(4) Uani 1 1 d . . . . .
O3A O 0.14435(19) -0.03475(9) 0.32329(9) 0.0234(3) Uani 1 1 d . . . . .
H3AO H 0.156471 -0.077627 0.359513 0.028 Uiso 1 1 calc R U . . .
C1B C 1.2033(2) 0.61596(14) 1.09978(13) 0.0238(4) Uani 1 1 d . . . . .
H1C H 1.257808 0.562212 1.130420 0.029 Uiso 1 1 calc R U . . .
H1D H 1.257106 0.620341 1.043925 0.029 Uiso 1 1 calc R U . . .
C2B C 1.2602(3) 0.71514(14) 1.15605(13) 0.0253(4) Uani 1 1 d . . . . .
H2C H 1.214426 0.709743 1.213641 0.030 Uiso 1 1 calc R U . . .
H2D H 1.399485 0.729703 1.165941 0.030 Uiso 1 1 calc R U . . .
C3B C 1.1782(3) 0.80005(13) 1.11178(12) 0.0233(4) Uani 1 1 d . . . . .
H3B H 1.223370 0.799854 1.053042 0.028 Uiso 1 1 calc R U . . .
C4B C 0.9606(3) 0.78348(13) 1.09430(12) 0.0222(4) Uani 1 1 d . . . . .
C5B C 0.9001(2) 0.67935(12) 1.04317(12) 0.0193(3) Uani 1 1 d . . . . .
H5B H 0.948306 0.685767 0.985490 0.023 Uiso 1 1 calc R U . . .
C6B C 0.6861(2) 0.65219(13) 1.02025(13) 0.0235(4) Uani 1 1 d . . . . .
H6C H 0.631181 0.629016 1.072114 0.028 Uiso 1 1 calc R U . . .
H6D H 0.628555 0.712028 1.003248 0.028 Uiso 1 1 calc R U . . .
C7B C 0.6421(2) 0.56983(13) 0.94483(13) 0.0236(4) Uani 1 1 d . . . . .
H7C H 0.681855 0.597234 0.891300 0.028 Uiso 1 1 calc R U . . .
H7D H 0.503853 0.550445 0.934106 0.028 Uiso 1 1 calc R U . . .
C8B C 0.7381(2) 0.47550(12) 0.96052(12) 0.0188(3) Uani 1 1 d . . . . .
C9B C 0.9472(2) 0.50385(13) 1.00269(12) 0.0193(3) Uani 1 1 d . . . . .
H9B H 1.014114 0.531888 0.955052 0.023 Uiso 1 1 calc R U . . .
C10B C 0.9869(2) 0.58818(13) 1.07993(12) 0.0194(3) Uani 1 1 d . . . . .
C11B C 1.0371(3) 0.40889(14) 1.02214(14) 0.0266(4) Uani 1 1 d . . . . .
H11C H 1.175759 0.424045 1.025268 0.032 Uiso 1 1 calc R U . . .
H11D H 1.008435 0.389480 1.080121 0.032 Uiso 1 1 calc R U . . .
C12B C 0.9700(2) 0.32180(13) 0.95504(13) 0.0221(4) Uani 1 1 d . . . . .
H12B H 1.028516 0.262910 0.961521 0.027 Uiso 1 1 calc R U . . .
C13B C 0.8365(2) 0.31998(12) 0.88766(12) 0.0181(3) Uani 1 1 d . . . . .
C14B C 0.7402(2) 0.41311(12) 0.86980(12) 0.0187(3) Uani 1 1 d . . . . .
C15B C 0.5354(2) 0.38742(12) 0.82209(12) 0.0222(4) Uani 1 1 d . . . . .
H15C H 0.448703 0.375302 0.866459 0.027 Uiso 1 1 calc R U . . .
H15D H 0.500340 0.446088 0.792214 0.027 Uiso 1 1 calc R U . . .
C16B C 0.5055(2) 0.29641(13) 0.75465(12) 0.0203(3) Uani 1 1 d . . . . .
H16C H 0.575841 0.311758 0.704947 0.024 Uiso 1 1 calc R U . . .
H16D H 0.369928 0.281561 0.731892 0.024 Uiso 1 1 calc R U . . .
C17B C 0.5732(2) 0.20431(12) 0.79527(12) 0.0180(3) Uani 1 1 d . . . . .
C18B C 0.7873(2) 0.22543(12) 0.82540(11) 0.0181(3) Uani 1 1 d . . . . .
H18B H 0.822766 0.168576 0.859022 0.022 Uiso 1 1 calc R U . . .
C19B C 0.9002(2) 0.22697(13) 0.74681(12) 0.0204(3) Uani 1 1 d . . . . .
H19C H 1.036498 0.237493 0.768885 0.024 Uiso 1 1 calc R U . . .
H19D H 0.871775 0.284420 0.713624 0.024 Uiso 1 1 calc R U . . .
C20B C 0.8588(3) 0.13119(13) 0.68412(12) 0.0226(4) Uani 1 1 d . . . . .
C21B C 0.6451(3) 0.11236(14) 0.65426(12) 0.0241(4) Uani 1 1 d . . . . .
H21C H 0.609142 0.165701 0.617466 0.029 Uiso 1 1 calc R U . . .
H21D H 0.615535 0.048029 0.617739 0.029 Uiso 1 1 calc R U . . .
C22B C 0.5278(2) 0.10954(12) 0.73004(12) 0.0206(3) Uani 1 1 d . . . . .
H22C H 0.550331 0.050316 0.761894 0.025 Uiso 1 1 calc R U . . .
H22D H 0.392498 0.101965 0.706382 0.025 Uiso 1 1 calc R U . . .
C23B C 0.8981(3) 0.86401(14) 1.03582(15) 0.0322(4) Uani 1 1 d . . . . .
H23D H 0.760415 0.860769 1.029537 0.048 Uiso 1 1 calc R U . . .
H23E H 0.939125 0.852477 0.978101 0.048 Uiso 1 1 calc R U . . .
H23F H 0.955105 0.930072 1.062585 0.048 Uiso 1 1 calc R U . . .
C24B C 0.8726(3) 0.79643(15) 1.17921(14) 0.0294(4) Uani 1 1 d . . . . .
H24D H 0.900199 0.866236 1.203438 0.044 Uiso 1 1 calc R U . . .
H24E H 0.925598 0.753354 1.221466 0.044 Uiso 1 1 calc R U . . .
H24F H 0.735744 0.778005 1.167088 0.044 Uiso 1 1 calc R U . . .
C25B C 0.9148(3) 0.55650(14) 1.16518(13) 0.0254(4) Uani 1 1 d . . . . .
H25D H 0.983620 0.599914 1.214978 0.038 Uiso 1 1 calc R U . . .
H25E H 0.935320 0.487123 1.172536 0.038 Uiso 1 1 calc R U . . .
H25F H 0.779825 0.562334 1.162165 0.038 Uiso 1 1 calc R U . . .
C26B C 0.6248(3) 0.41274(14) 1.02097(13) 0.0246(4) Uani 1 1 d . . . . .
H26D H 0.605204 0.455467 1.072181 0.037 Uiso 1 1 calc R U . . .
H26E H 0.695085 0.358682 1.040026 0.037 Uiso 1 1 calc R U . . .
H26F H 0.502312 0.384303 0.988999 0.037 Uiso 1 1 calc R U . . .
C27B C 0.8548(3) 0.47123(13) 0.80646(13) 0.0247(4) Uani 1 1 d . . . . .
H27D H 0.989938 0.473161 0.825784 0.037 Uiso 1 1 calc R U . . .
H27E H 0.822166 0.539516 0.806326 0.037 Uiso 1 1 calc R U . . .
H27F H 0.824667 0.437707 0.747284 0.037 Uiso 1 1 calc R U . . .
C28B C 0.4599(2) 0.18025(12) 0.87006(12) 0.0200(3) Uani 1 1 d . . . . .
C29B C 0.9629(3) 0.14722(17) 0.60459(15) 0.0333(4) Uani 1 1 d . . . . .
H29D H 0.939170 0.086430 0.564427 0.050 Uiso 1 1 calc R U . . .
H29E H 1.098609 0.162605 0.623725 0.050 Uiso 1 1 calc R U . . .
H29F H 0.917672 0.202888 0.574642 0.050 Uiso 1 1 calc R U . . .
C30B C 0.9267(3) 0.04148(14) 0.72813(14) 0.0276(4) Uani 1 1 d . . . . .
H30D H 0.905292 -0.017356 0.685716 0.041 Uiso 1 1 calc R U . . .
H30E H 0.856394 0.028262 0.777512 0.041 Uiso 1 1 calc R U . . .
H30F H 1.061579 0.056259 0.749261 0.041 Uiso 1 1 calc R U . . .
C31B C 0.4560(3) 0.10821(14) 1.00584(13) 0.0262(4) Uani 1 1 d . . . . .
H31B H 0.362942 0.155080 1.018329 0.031 Uiso 1 1 calc R U . . .
C32B C 0.3548(4) 0.00532(18) 0.97872(17) 0.0470(6) Uani 1 1 d . . . . .
H32D H 0.256950 0.008242 0.929518 0.070 Uiso 1 1 calc R U . . .
H32E H 0.296344 -0.020705 1.027964 0.070 Uiso 1 1 calc R U . . .
H32F H 0.444922 -0.038746 0.960973 0.070 Uiso 1 1 calc R U . . .
C33B C 0.6025(4) 0.1104(2) 1.08457(16) 0.0414(5) Uani 1 1 d . . . . .
H33D H 0.696845 0.066880 1.070952 0.062 Uiso 1 1 calc R U . . .
H33E H 0.541560 0.086808 1.134005 0.062 Uiso 1 1 calc R U . . .
H33F H 0.664313 0.178840 1.099846 0.062 Uiso 1 1 calc R U . . .
O28B O 0.29527(19) 0.18988(12) 0.86898(10) 0.0325(3) Uani 1 1 d . . . . .
O29B O 0.55847(17) 0.14178(10) 0.93516(9) 0.0238(3) Uani 1 1 d . . . . .
O3B O 1.2519(2) 0.89485(10) 1.15668(9) 0.0284(3) Uani 1 1 d . . . . .
H3BO H 1.212321 0.899718 1.205606 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0492 0.0322 '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
C2A C1A C10A 113.30(14) . . ?
C2A C1A H1A 108.9 . . ?
C10A C1A H1A 108.9 . . ?
C2A C1A H1B 108.9 . . ?
C10A C1A H1B 108.9 . . ?
H1A C1A H1B 107.7 . . ?
C3A C2A C1A 111.29(14) . . ?
C3A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2B 109.4 . . ?
C1A C2A H2B 109.4 . . ?
H2A C2A H2B 108.0 . . ?
O3A C3A C2A 110.95(14) . . ?
O3A C3A C4A 109.12(13) . . ?
C2A C3A C4A 113.00(14) . . ?
O3A C3A H3A 107.9 . . ?
C2A C3A H3A 107.9 . . ?
C4A C3A H3A 107.9 . . ?
C24A C4A C23A 107.70(15) . . ?
C24A C4A C3A 111.93(14) . . ?
C23A C4A C3A 107.30(14) . . ?
C24A C4A C5A 114.45(14) . . ?
C23A C4A C5A 108.07(14) . . ?
C3A C4A C5A 107.12(13) . . ?
C6A C5A C4A 114.48(13) . . ?
C6A C5A C10A 109.90(13) . . ?
C4A C5A C10A 117.44(13) . . ?
C6A C5A H5A 104.5 . . ?
C4A C5A H5A 104.5 . . ?
C10A C5A H5A 104.5 . . ?
C7A C6A C5A 110.14(14) . . ?
C7A C6A H6A 109.6 . . ?
C5A C6A H6A 109.6 . . ?
C7A C6A H6B 109.6 . . ?
C5A C6A H6B 109.6 . . ?
H6A C6A H6B 108.1 . . ?
C6A C7A C8A 113.84(14) . . ?
C6A C7A H7A 108.8 . . ?
C8A C7A H7A 108.8 . . ?
C6A C7A H7B 108.8 . . ?
C8A C7A H7B 108.8 . . ?
H7A C7A H7B 107.7 . . ?
C26A C8A C7A 108.10(14) . . ?
C26A C8A C9A 110.59(13) . . ?
C7A C8A C9A 110.38(13) . . ?
C26A C8A C14A 110.42(13) . . ?
C7A C8A C14A 110.13(13) . . ?
C9A C8A C14A 107.23(13) . . ?
C11A C9A C8A 110.24(13) . . ?
C11A C9A C10A 113.57(14) . . ?
C8A C9A C10A 116.98(13) . . ?
C11A C9A H9A 104.9 . . ?
C8A C9A H9A 104.9 . . ?
C10A C9A H9A 104.9 . . ?
C25A C10A C1A 107.93(14) . . ?
C25A C10A C5A 113.81(14) . . ?
C1A C10A C5A 108.13(13) . . ?
C25A C10A C9A 113.99(14) . . ?
C1A C10A C9A 107.18(13) . . ?
C5A C10A C9A 105.48(13) . . ?
C12A C11A C9A 114.54(14) . . ?
C12A C11A H11A 108.6 . . ?
C9A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
C9A C11A H11B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
C13A C12A C11A 125.85(15) . . ?
C13A C12A H12A 117.1 . . ?
C11A C12A H12A 117.1 . . ?
C12A C13A C18A 119.42(15) . . ?
C12A C13A C14A 119.76(15) . . ?
C18A C13A C14A 120.60(14) . . ?
C13A C14A C15A 112.60(13) . . ?
C13A C14A C27A 107.17(13) . . ?
C15A C14A C27A 106.65(13) . . ?
C13A C14A C8A 108.14(13) . . ?
C15A C14A C8A 109.69(13) . . ?
C27A C14A C8A 112.64(13) . . ?
C16A C15A C14A 114.29(14) . . ?
C16A C15A H15A 108.7 . . ?
C14A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C15A C16A C17A 111.66(14) . . ?
C15A C16A H16A 109.3 . . ?
C17A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
C17A C16A H16B 109.3 . . ?
H16A C16A H16B 107.9 . . ?
C28A C17A C16A 109.57(14) . . ?
C28A C17A C18A 113.18(14) . . ?
C16A C17A C18A 108.79(13) . . ?
C28A C17A C22A 102.94(13) . . ?
C16A C17A C22A 112.02(14) . . ?
C18A C17A C22A 110.31(14) . . ?
C13A C18A C19A 111.42(13) . . ?
C13A C18A C17A 112.06(13) . . ?
C19A C18A C17A 111.10(14) . . ?
C13A C18A H18A 107.3 . . ?
C19A C18A H18A 107.3 . . ?
C17A C18A H18A 107.3 . . ?
C18A C19A C20A 115.17(13) . . ?
C18A C19A H19A 108.5 . . ?
C20A C19A H19A 108.5 . . ?
C18A C19A H19B 108.5 . . ?
C20A C19A H19B 108.5 . . ?
H19A C19A H19B 107.5 . . ?
C29A C20A C30A 109.08(16) . . ?
C29A C20A C21A 108.33(16) . . ?
C30A C20A C21A 110.95(15) . . ?
C29A C20A C19A 108.70(15) . . ?
C30A C20A C19A 110.92(15) . . ?
C21A C20A C19A 108.80(14) . . ?
C22A C21A C20A 113.07(16) . . ?
C22A C21A H21A 109.0 . . ?
C20A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C21A C22A C17A 113.21(14) . . ?
C21A C22A H22A 108.9 . . ?
C17A C22A H22A 108.9 . . ?
C21A C22A H22B 108.9 . . ?
C17A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C4A C23A H23A 109.5 . . ?
C4A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C4A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C4A C24A H24A 109.5 . . ?
C4A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C4A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C10A C25A H25A 109.5 . . ?
C10A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C10A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C8A C26A H26A 109.5 . . ?
C8A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C8A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C14A C27A H27A 109.5 . . ?
C14A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C14A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O28A C28A O29A 123.83(17) . . ?
O28A C28A C17A 123.09(16) . . ?
O29A C28A C17A 112.92(14) . . ?
C20A C29A H29A 109.5 . . ?
C20A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C20A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C20A C30A H30A 109.5 . . ?
C20A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C20A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O29A C31A C32A 106.54(18) . . ?
O29A C31A C33A 107.13(17) . . ?
C32A C31A C33A 113.06(18) . . ?
O29A C31A H31A 110.0 . . ?
C32A C31A H31A 110.0 . . ?
C33A C31A H31A 110.0 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C28A O29A C31A 119.82(14) . . ?
C3A O3A H3AO 109.5 . . ?
C2B C1B C10B 112.86(15) . . ?
C2B C1B H1C 109.0 . . ?
C10B C1B H1C 109.0 . . ?
C2B C1B H1D 109.0 . . ?
C10B C1B H1D 109.0 . . ?
H1C C1B H1D 107.8 . . ?
C3B C2B C1B 110.89(15) . . ?
C3B C2B H2C 109.5 . . ?
C1B C2B H2C 109.5 . . ?
C3B C2B H2D 109.5 . . ?
C1B C2B H2D 109.5 . . ?
H2C C2B H2D 108.0 . . ?
O3B C3B C2B 111.64(15) . . ?
O3B C3B C4B 113.46(15) . . ?
C2B C3B C4B 112.84(15) . . ?
O3B C3B H3B 106.1 . . ?
C2B C3B H3B 106.1 . . ?
C4B C3B H3B 106.1 . . ?
C24B C4B C23B 107.58(17) . . ?
C24B C4B C3B 111.32(15) . . ?
C23B C4B C3B 107.52(15) . . ?
C24B C4B C5B 113.59(15) . . ?
C23B C4B C5B 108.60(15) . . ?
C3B C4B C5B 108.03(14) . . ?
C6B C5B C4B 114.23(14) . . ?
C6B C5B C10B 109.30(14) . . ?
C4B C5B C10B 117.86(14) . . ?
C6B C5B H5B 104.7 . . ?
C4B C5B H5B 104.7 . . ?
C10B C5B H5B 104.7 . . ?
C7B C6B C5B 110.26(15) . . ?
C7B C6B H6C 109.6 . . ?
C5B C6B H6C 109.6 . . ?
C7B C6B H6D 109.6 . . ?
C5B C6B H6D 109.6 . . ?
H6C C6B H6D 108.1 . . ?
C6B C7B C8B 114.53(14) . . ?
C6B C7B H7C 108.6 . . ?
C8B C7B H7C 108.6 . . ?
C6B C7B H7D 108.6 . . ?
C8B C7B H7D 108.6 . . ?
H7C C7B H7D 107.6 . . ?
C7B C8B C26B 108.18(15) . . ?
C7B C8B C9B 110.89(13) . . ?
C26B C8B C9B 110.55(14) . . ?
C7B C8B C14B 109.53(14) . . ?
C26B C8B C14B 110.25(14) . . ?
C9B C8B C14B 107.45(13) . . ?
C11B C9B C8B 110.02(14) . . ?
C11B C9B C10B 114.04(14) . . ?
C8B C9B C10B 117.07(14) . . ?
C11B C9B H9B 104.8 . . ?
C8B C9B H9B 104.8 . . ?
C10B C9B H9B 104.8 . . ?
C25B C10B C1B 107.39(15) . . ?
C25B C10B C5B 114.14(15) . . ?
C1B C10B C5B 108.45(14) . . ?
C25B C10B C9B 113.79(14) . . ?
C1B C10B C9B 107.61(14) . . ?
C5B C10B C9B 105.20(13) . . ?
C12B C11B C9B 113.74(14) . . ?
C12B C11B H11C 108.8 . . ?
C9B C11B H11C 108.8 . . ?
C12B C11B H11D 108.8 . . ?
C9B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
C13B C12B C11B 125.87(16) . . ?
C13B C12B H12B 117.1 . . ?
C11B C12B H12B 117.1 . . ?
C12B C13B C18B 118.92(15) . . ?
C12B C13B C14B 120.67(16) . . ?
C18B C13B C14B 120.33(14) . . ?
C13B C14B C27B 106.70(14) . . ?
C13B C14B C15B 112.82(13) . . ?
C27B C14B C15B 106.35(14) . . ?
C13B C14B C8B 108.22(13) . . ?
C27B C14B C8B 112.91(14) . . ?
C15B C14B C8B 109.87(14) . . ?
C16B C15B C14B 114.84(14) . . ?
C16B C15B H15C 108.6 . . ?
C14B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
C14B C15B H15D 108.6 . . ?
H15C C15B H15D 107.5 . . ?
C15B C16B C17B 111.19(14) . . ?
C15B C16B H16C 109.4 . . ?
C17B C16B H16C 109.4 . . ?
C15B C16B H16D 109.4 . . ?
C17B C16B H16D 109.4 . . ?
H16C C16B H16D 108.0 . . ?
C28B C17B C16B 108.62(14) . . ?
C28B C17B C18B 112.59(14) . . ?
C16B C17B C18B 109.21(13) . . ?
C28B C17B C22B 104.32(13) . . ?
C16B C17B C22B 111.68(14) . . ?
C18B C17B C22B 110.38(13) . . ?
C13B C18B C19B 112.74(14) . . ?
C13B C18B C17B 111.46(14) . . ?
C19B C18B C17B 111.27(14) . . ?
C13B C18B H18B 107.0 . . ?
C19B C18B H18B 107.0 . . ?
C17B C18B H18B 107.0 . . ?
C18B C19B C20B 114.14(14) . . ?
C18B C19B H19C 108.7 . . ?
C20B C19B H19C 108.7 . . ?
C18B C19B H19D 108.7 . . ?
C20B C19B H19D 108.7 . . ?
H19C C19B H19D 107.6 . . ?
C29B C20B C30B 108.62(16) . . ?
C29B C20B C21B 109.26(16) . . ?
C30B C20B C21B 110.74(15) . . ?
C29B C20B C19B 108.57(15) . . ?
C30B C20B C19B 111.34(15) . . ?
C21B C20B C19B 108.27(14) . . ?
C22B C21B C20B 113.17(15) . . ?
C22B C21B H21C 108.9 . . ?
C20B C21B H21C 108.9 . . ?
C22B C21B H21D 108.9 . . ?
C20B C21B H21D 108.9 . . ?
H21C C21B H21D 107.8 . . ?
C21B C22B C17B 113.27(14) . . ?
C21B C22B H22C 108.9 . . ?
C17B C22B H22C 108.9 . . ?
C21B C22B H22D 108.9 . . ?
C17B C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C4B C23B H23D 109.5 . . ?
C4B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C4B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C4B C24B H24D 109.5 . . ?
C4B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C4B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C10B C25B H25D 109.5 . . ?
C10B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C10B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C8B C26B H26D 109.5 . . ?
C8B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C8B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C14B C27B H27D 109.5 . . ?
C14B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C14B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O28B C28B O29B 122.98(17) . . ?
O28B C28B C17B 123.74(16) . . ?
O29B C28B C17B 113.18(15) . . ?
C20B C29B H29D 109.5 . . ?
C20B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C20B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C20B C30B H30D 109.5 . . ?
C20B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C20B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O29B C31B C32B 108.86(17) . . ?
O29B C31B C33B 105.94(17) . . ?
C32B C31B C33B 112.46(19) . . ?
O29B C31B H31B 109.8 . . ?
C32B C31B H31B 109.8 . . ?
C33B C31B H31B 109.8 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C28B O29B C31B 116.77(14) . . ?
C3B O3B H3BO 109.5 . . ?
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
C1A C2A 1.533(2) . ?
C1A C10A 1.546(2) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A C3A 1.519(2) . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A O3A 1.437(2) . ?
C3A C4A 1.541(2) . ?
C3A H3A 1.0000 . ?
C4A C24A 1.535(3) . ?
C4A C23A 1.540(2) . ?
C4A C5A 1.560(2) . ?
C5A C6A 1.534(2) . ?
C5A C10A 1.561(2) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.531(2) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.545(2) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C26A 1.544(2) . ?
C8A C9A 1.557(2) . ?
C8A C14A 1.588(2) . ?
C9A C11A 1.545(2) . ?
C9A C10A 1.571(2) . ?
C9A H9A 1.0000 . ?
C10A C25A 1.542(2) . ?
C11A C12A 1.505(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.331(2) . ?
C12A H12A 0.9500 . ?
C13A C18A 1.527(2) . ?
C13A C14A 1.536(2) . ?
C14A C15A 1.554(2) . ?
C14A C27A 1.556(2) . ?
C15A C16A 1.529(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.532(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C28A 1.527(2) . ?
C17A C18A 1.551(2) . ?
C17A C22A 1.557(2) . ?
C18A C19A 1.540(2) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.541(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C29A 1.529(3) . ?
C20A C30A 1.536(3) . ?
C20A C21A 1.541(2) . ?
C21A C22A 1.520(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A O28A 1.208(2) . ?
C28A O29A 1.322(2) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A O29A 1.467(2) . ?
C31A C32A 1.504(3) . ?
C31A C33A 1.510(3) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
O3A H3AO 0.8400 . ?
C1B C2B 1.532(2) . ?
C1B C10B 1.548(2) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B C3B 1.521(3) . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B O3B 1.427(2) . ?
C3B C4B 1.544(2) . ?
C3B H3B 1.0000 . ?
C4B C24B 1.531(3) . ?
C4B C23B 1.539(3) . ?
C4B C5B 1.555(2) . ?
C5B C6B 1.534(2) . ?
C5B C10B 1.560(2) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.532(2) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.542(2) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B C26B 1.547(2) . ?
C8B C9B 1.561(2) . ?
C8B C14B 1.587(2) . ?
C9B C11B 1.538(2) . ?
C9B C10B 1.568(2) . ?
C9B H9B 1.0000 . ?
C10B C25B 1.543(3) . ?
C11B C12B 1.507(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.328(2) . ?
C12B H12B 0.9500 . ?
C13B C18B 1.525(2) . ?
C13B C14B 1.535(2) . ?
C14B C27B 1.552(2) . ?
C14B C15B 1.557(2) . ?
C15B C16B 1.533(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.539(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C28B 1.524(2) . ?
C17B C18B 1.544(2) . ?
C17B C22B 1.552(2) . ?
C18B C19B 1.539(3) . ?
C18B H18B 1.0000 . ?
C19B C20B 1.540(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C29B 1.529(3) . ?
C20B C30B 1.535(2) . ?
C20B C21B 1.539(2) . ?
C21B C22B 1.523(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B O28B 1.206(2) . ?
C28B O29B 1.334(2) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B O29B 1.459(2) . ?
C31B C32B 1.502(3) . ?
C31B C33B 1.510(3) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
O3B H3BO 0.8400 . ?
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
C10A C1A C2A C3A -56.6(2) . . . . ?
C1A C2A C3A O3A -178.19(14) . . . . ?
C1A C2A C3A C4A 58.9(2) . . . . ?
O3A C3A C4A C24A -52.30(18) . . . . ?
C2A C3A C4A C24A 71.64(19) . . . . ?
O3A C3A C4A C23A 65.64(18) . . . . ?
C2A C3A C4A C23A -170.42(15) . . . . ?
O3A C3A C4A C5A -178.52(14) . . . . ?
C2A C3A C4A C5A -54.58(19) . . . . ?
C24A C4A C5A C6A 58.92(19) . . . . ?
C23A C4A C5A C6A -61.05(18) . . . . ?
C3A C4A C5A C6A -176.38(15) . . . . ?
C24A C4A C5A C10A -72.20(18) . . . . ?
C23A C4A C5A C10A 167.82(14) . . . . ?
C3A C4A C5A C10A 52.49(19) . . . . ?
C4A C5A C6A C7A 160.30(14) . . . . ?
C10A C5A C6A C7A -65.02(18) . . . . ?
C5A C6A C7A C8A 56.19(19) . . . . ?
C6A C7A C8A C26A 75.41(17) . . . . ?
C6A C7A C8A C9A -45.67(19) . . . . ?
C6A C7A C8A C14A -163.88(13) . . . . ?
C26A C8A C9A C11A 58.91(18) . . . . ?
C7A C8A C9A C11A 178.49(15) . . . . ?
C14A C8A C9A C11A -61.54(17) . . . . ?
C26A C8A C9A C10A -72.85(18) . . . . ?
C7A C8A C9A C10A 46.7(2) . . . . ?
C14A C8A C9A C10A 166.70(13) . . . . ?
C2A C1A C10A C25A -72.90(18) . . . . ?
C2A C1A C10A C5A 50.64(19) . . . . ?
C2A C1A C10A C9A 163.92(15) . . . . ?
C6A C5A C10A C25A -64.12(18) . . . . ?
C4A C5A C10A C25A 69.07(18) . . . . ?
C6A C5A C10A C1A 175.98(14) . . . . ?
C4A C5A C10A C1A -50.84(19) . . . . ?
C6A C5A C10A C9A 61.57(17) . . . . ?
C4A C5A C10A C9A -165.24(14) . . . . ?
C11A C9A C10A C25A -58.93(18) . . . . ?
C8A C9A C10A C25A 71.29(18) . . . . ?
C11A C9A C10A C1A 60.43(18) . . . . ?
C8A C9A C10A C1A -169.35(14) . . . . ?
C11A C9A C10A C5A 175.49(14) . . . . ?
C8A C9A C10A C5A -54.29(18) . . . . ?
C8A C9A C11A C12A 31.9(2) . . . . ?
C10A C9A C11A C12A 165.42(15) . . . . ?
C9A C11A C12A C13A -2.0(3) . . . . ?
C11A C12A C13A C18A 178.08(16) . . . . ?
C11A C12A C13A C14A 3.5(3) . . . . ?
C12A C13A C14A C15A -154.91(16) . . . . ?
C18A C13A C14A C15A 30.6(2) . . . . ?
C12A C13A C14A C27A 88.13(19) . . . . ?
C18A C13A C14A C27A -86.40(17) . . . . ?
C12A C13A C14A C8A -33.5(2) . . . . ?
C18A C13A C14A C8A 151.93(14) . . . . ?
C26A C8A C14A C13A -58.90(15) . . . . ?
C7A C8A C14A C13A -178.21(13) . . . . ?
C9A C8A C14A C13A 61.66(15) . . . . ?
C26A C8A C14A C15A 64.24(16) . . . . ?
C7A C8A C14A C15A -55.06(16) . . . . ?
C9A C8A C14A C15A -175.20(13) . . . . ?
C26A C8A C14A C27A -177.14(13) . . . . ?
C7A C8A C14A C27A 63.55(16) . . . . ?
C9A C8A C14A C27A -56.58(16) . . . . ?
C13A C14A C15A C16A -37.4(2) . . . . ?
C27A C14A C15A C16A 79.91(17) . . . . ?
C8A C14A C15A C16A -157.84(14) . . . . ?
C14A C15A C16A C17A 55.73(19) . . . . ?
C15A C16A C17A C28A 61.35(17) . . . . ?
C15A C16A C17A C18A -62.85(18) . . . . ?
C15A C16A C17A C22A 174.93(13) . . . . ?
C12A C13A C18A C19A -88.83(19) . . . . ?
C14A C13A C18A C19A 85.72(18) . . . . ?
C12A C13A C18A C17A 145.98(16) . . . . ?
C14A C13A C18A C17A -39.5(2) . . . . ?
C28A C17A C18A C13A -68.72(18) . . . . ?
C16A C17A C18A C13A 53.32(19) . . . . ?
C22A C17A C18A C13A 176.57(14) . . . . ?
C28A C17A C18A C19A 165.92(14) . . . . ?
C16A C17A C18A C19A -72.04(17) . . . . ?
C22A C17A C18A C19A 51.21(18) . . . . ?
C13A C18A C19A C20A -179.69(14) . . . . ?
C17A C18A C19A C20A -53.97(19) . . . . ?
C18A C19A C20A C29A 171.20(15) . . . . ?
C18A C19A C20A C30A -68.87(19) . . . . ?
C18A C19A C20A C21A 53.4(2) . . . . ?
C29A C20A C21A C22A -171.14(15) . . . . ?
C30A C20A C21A C22A 69.2(2) . . . . ?
C19A C20A C21A C22A -53.1(2) . . . . ?
C20A C21A C22A C17A 55.4(2) . . . . ?
C28A C17A C22A C21A -174.27(15) . . . . ?
C16A C17A C22A C21A 68.11(19) . . . . ?
C18A C17A C22A C21A -53.2(2) . . . . ?
C16A C17A C28A O28A 33.7(2) . . . . ?
C18A C17A C28A O28A 155.27(17) . . . . ?
C22A C17A C28A O28A -85.7(2) . . . . ?
C16A C17A C28A O29A -150.75(15) . . . . ?
C18A C17A C28A O29A -29.2(2) . . . . ?
C22A C17A C28A O29A 89.91(17) . . . . ?
O28A C28A O29A C31A 1.0(3) . . . . ?
C17A C28A O29A C31A -174.51(17) . . . . ?
C32A C31A O29A C28A 127.22(19) . . . . ?
C33A C31A O29A C28A -111.5(2) . . . . ?
C10B C1B C2B C3B -58.3(2) . . . . ?
C1B C2B C3B O3B -171.39(15) . . . . ?
C1B C2B C3B C4B 59.4(2) . . . . ?
O3B C3B C4B C24B -56.2(2) . . . . ?
C2B C3B C4B C24B 72.1(2) . . . . ?
O3B C3B C4B C23B 61.4(2) . . . . ?
C2B C3B C4B C23B -170.31(16) . . . . ?
O3B C3B C4B C5B 178.47(14) . . . . ?
C2B C3B C4B C5B -53.3(2) . . . . ?
C24B C4B C5B C6B 56.4(2) . . . . ?
C23B C4B C5B C6B -63.3(2) . . . . ?
C3B C4B C5B C6B -179.61(15) . . . . ?
C24B C4B C5B C10B -74.0(2) . . . . ?
C23B C4B C5B C10B 166.35(16) . . . . ?
C3B C4B C5B C10B 50.0(2) . . . . ?
C4B C5B C6B C7B 159.90(15) . . . . ?
C10B C5B C6B C7B -65.63(19) . . . . ?
C5B C6B C7B C8B 54.5(2) . . . . ?
C6B C7B C8B C26B 78.71(19) . . . . ?
C6B C7B C8B C9B -42.7(2) . . . . ?
C6B C7B C8B C14B -161.10(15) . . . . ?
C7B C8B C9B C11B 177.07(16) . . . . ?
C26B C8B C9B C11B 57.1(2) . . . . ?
C14B C8B C9B C11B -63.25(18) . . . . ?
C7B C8B C9B C10B 44.8(2) . . . . ?
C26B C8B C9B C10B -75.20(18) . . . . ?
C14B C8B C9B C10B 164.45(14) . . . . ?
C2B C1B C10B C25B -72.57(19) . . . . ?
C2B C1B C10B C5B 51.2(2) . . . . ?
C2B C1B C10B C9B 164.54(15) . . . . ?
C6B C5B C10B C25B -62.16(19) . . . . ?
C4B C5B C10B C25B 70.4(2) . . . . ?
C6B C5B C10B C1B 178.19(15) . . . . ?
C4B C5B C10B C1B -49.2(2) . . . . ?
C6B C5B C10B C9B 63.28(18) . . . . ?
C4B C5B C10B C9B -164.11(15) . . . . ?
C11B C9B C10B C25B -59.5(2) . . . . ?
C8B C9B C10B C25B 70.96(19) . . . . ?
C11B C9B C10B C1B 59.37(19) . . . . ?
C8B C9B C10B C1B -170.18(15) . . . . ?
C11B C9B C10B C5B 174.85(15) . . . . ?
C8B C9B C10B C5B -54.69(19) . . . . ?
C8B C9B C11B C12B 35.5(2) . . . . ?
C10B C9B C11B C12B 169.40(16) . . . . ?
C9B C11B C12B C13B -4.8(3) . . . . ?
C11B C12B C13B C18B 179.45(17) . . . . ?
C11B C12B C13B C14B 2.6(3) . . . . ?
C12B C13B C14B C27B 91.5(2) . . . . ?
C18B C13B C14B C27B -85.34(18) . . . . ?
C12B C13B C14B C15B -152.10(18) . . . . ?
C18B C13B C14B C15B 31.1(2) . . . . ?
C12B C13B C14B C8B -30.3(2) . . . . ?
C18B C13B C14B C8B 152.88(15) . . . . ?
C7B C8B C14B C13B 179.97(14) . . . . ?
C26B C8B C14B C13B -61.11(17) . . . . ?
C9B C8B C14B C13B 59.43(16) . . . . ?
C7B C8B C14B C27B 62.09(17) . . . . ?
C26B C8B C14B C27B -178.99(15) . . . . ?
C9B C8B C14B C27B -58.45(17) . . . . ?
C7B C8B C14B C15B -56.44(17) . . . . ?
C26B C8B C14B C15B 62.48(17) . . . . ?
C9B C8B C14B C15B -176.98(13) . . . . ?
C13B C14B C15B C16B -36.1(2) . . . . ?
C27B C14B C15B C16B 80.50(18) . . . . ?
C8B C14B C15B C16B -156.99(14) . . . . ?
C14B C15B C16B C17B 53.6(2) . . . . ?
C15B C16B C17B C28B 60.52(18) . . . . ?
C15B C16B C17B C18B -62.61(19) . . . . ?
C15B C16B C17B C22B 175.02(14) . . . . ?
C12B C13B C18B C19B -92.4(2) . . . . ?
C14B C13B C18B C19B 84.50(18) . . . . ?
C12B C13B C18B C17B 141.65(17) . . . . ?
C14B C13B C18B C17B -41.5(2) . . . . ?
C28B C17B C18B C13B -65.49(17) . . . . ?
C16B C17B C18B C13B 55.25(19) . . . . ?
C22B C17B C18B C13B 178.40(13) . . . . ?
C28B C17B C18B C19B 167.73(14) . . . . ?
C16B C17B C18B C19B -71.53(18) . . . . ?
C22B C17B C18B C19B 51.62(17) . . . . ?
C13B C18B C19B C20B 178.13(14) . . . . ?
C17B C18B C19B C20B -55.80(18) . . . . ?
C18B C19B C20B C29B 173.84(15) . . . . ?
C18B C19B C20B C30B -66.63(19) . . . . ?
C18B C19B C20B C21B 55.32(19) . . . . ?
C29B C20B C21B C22B -172.18(15) . . . . ?
C30B C20B C21B C22B 68.2(2) . . . . ?
C19B C20B C21B C22B -54.10(19) . . . . ?
C20B C21B C22B C17B 54.71(19) . . . . ?
C28B C17B C22B C21B -173.25(14) . . . . ?
C16B C17B C22B C21B 69.62(18) . . . . ?
C18B C17B C22B C21B -52.08(18) . . . . ?
C16B C17B C28B O28B 36.4(2) . . . . ?
C18B C17B C28B O28B 157.47(17) . . . . ?
C22B C17B C28B O28B -82.8(2) . . . . ?
C16B C17B C28B O29B -147.27(14) . . . . ?
C18B C17B C28B O29B -26.2(2) . . . . ?
C22B C17B C28B O29B 93.50(16) . . . . ?
O28B C28B O29B C31B 1.7(3) . . . . ?
C17B C28B O29B C31B -174.64(14) . . . . ?
C32B C31B O29B C28B 82.3(2) . . . . ?
C33B C31B O29B C28B -156.55(17) . . . . ?

_cod_database_fobs_code 2109012
