#------------------------------------------------------------------------------
#$Date: 2022-07-23 06:46:14 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109011.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_2109011
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         '0.29(C32 H52 O4), 0.71(C32 H50 O4)'
_chemical_formula_sum            'C32 H50.57 O4'
_chemical_formula_weight         499.29
_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
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                92.5990(10)
_cell_angle_beta                 94.416(2)
_cell_angle_gamma                98.623(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1965(2)
_cell_length_b                   13.3283(2)
_cell_length_c                   15.0866(3)
_cell_measurement_reflns_used    32558
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.252
_cell_measurement_theta_min      2.898
_cell_volume                     1424.08(5)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      130.15
_diffrn_detector_area_resol_mean 10.3991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51114
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.594
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 4528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9718
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0390
_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)+(0.0517P)²+0.5519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                9571
_reflns_number_total             9718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5063sup1.cif
_cod_data_source_block           2a_11-oxo-ethyl-OA
_cod_database_code               2109011
_publcif_datablock.id            {1bf8148a-8718-4794-92cf-ab9cbfdcb4c6}
_shelx_shelxl_version_number     2018/3
_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_max   0.944
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17A-C28A = C17A-C28C = C31A-C32A = C31C-C32C
 1.5 with sigma of 0.01
 C28A-O29A = C28C-O29C
 1.38 with sigma of 0.01
 O29A-C31A = O29C-C31C
 1.45 with sigma of 0.01
 C28A-O28A = C28C-O28C
 1.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) = Uanis(C28C)
Uanis(O29A) = Uanis(O29C)
Uanis(C31A) = Uanis(C31C)
Uanis(C32A) = Uanis(C32C)
Uanis(O28A) = Uanis(O28C)
Uanis(C13A) = Uanis(C13C)
4. Others
 Sof(H11A)=Sof(H11B)=Sof(C13C)=Sof(H13C)=Sof(H18B)=Sof(C28A)=Sof(C31A)=
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(O12A)=
 Sof(O28A)=Sof(O29A)=1-FVAR(1)
 Sof(H12A)=Sof(C13A)=Sof(H18A)=Sof(O11A)=Sof(C28C)=Sof(O29C)=Sof(C31C)=
 Sof(H31C)=Sof(H31D)=Sof(O28C)=Sof(C32C)=Sof(H32D)=Sof(H32E)=Sof(H32F)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3A(H3A), C5A(H5A), C9A(H9A), C13C(H13C), C18A(H18A), C18A(H18B), C3B(H3B),
 C5B(H5B), C9B(H9B), C18B(H18C)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C11A(H11A,
 H11B), C15A(H15A,H15B), C16A(H16A,H16B), C19A(H19A,H19B), C21A(H21A,H21B),
 C22A(H22A,H22B), C31A(H31A,H31B), C31C(H31C,H31D), C1B(H1BA,H1BB), C2B(H2BA,
 H2BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C15B(H15C,H15D), C16B(H16C,H16D),
 C19B(H19C,H19D), C21B(H21C,H21D), C22B(H22C,H22D), C31B(H31E,H31F)
5.c Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C12B(H12B)
5.d Tetrahedral OH refined with riding coordinates:
 O3A(H3AA), O3B(H3BA)
5.e Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C26A(H26A,
 H26B,H26C), C27A(H27A,H27B,H27C), C29A(H29A,H29B,H29C), C30A(H30A,H30B,H30C),
 C32A(H32A,H32B,H32C), C32C(H32D,H32E,H32F), C23B(H23D,H23E,H23F), C24B(H24D,
 H24E,H24F), C25B(H25D,H25E,H25F), C26B(H26D,H26E,H26F), C27B(H27D,H27E,H27F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C32B(H32G,H32H,H32I)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.4058(4) 0.1837(2) 0.4602(2) 0.0317(6) Uani 1 1 d . . . . .
H1AA H 0.542570 0.206047 0.475080 0.038 Uiso 1 1 calc R . . . .
H1AB H 0.345928 0.174557 0.516833 0.038 Uiso 1 1 calc R . . . .
C2A C 0.3768(4) 0.0813(2) 0.4065(2) 0.0318(6) Uani 1 1 d . . . . .
H2AA H 0.447150 0.088318 0.352658 0.038 Uiso 1 1 calc R . . . .
H2AB H 0.427786 0.030102 0.442852 0.038 Uiso 1 1 calc R . . . .
C3A C 0.1700(4) 0.04502(19) 0.37889(17) 0.0253(5) Uani 1 1 d . . . . .
H3A H 0.102872 0.036430 0.434322 0.030 Uiso 1 1 calc R . . . .
C4A C 0.0765(4) 0.1196(2) 0.32272(17) 0.0251(5) Uani 1 1 d . . . . .
C5A C 0.1141(3) 0.22426(19) 0.37647(16) 0.0221(5) Uani 1 1 d . . . . .
H5A H 0.049352 0.211655 0.432135 0.027 Uiso 1 1 calc R . . . .
C6A C 0.0177(4) 0.3067(2) 0.33269(17) 0.0264(6) Uani 1 1 d . . . . .
H6AA H 0.090688 0.333854 0.283700 0.032 Uiso 1 1 calc R . . . .
H6AB H -0.110443 0.276803 0.307023 0.032 Uiso 1 1 calc R . . . .
C7A C 0.0046(4) 0.3928(2) 0.40100(18) 0.0262(5) Uani 1 1 d . . . . .
H7AA H -0.079004 0.366098 0.446463 0.031 Uiso 1 1 calc R . . . .
H7AB H -0.054200 0.446017 0.370750 0.031 Uiso 1 1 calc R . . . .
C8A C 0.1962(4) 0.4413(2) 0.44788(17) 0.0257(6) Uani 1 1 d . . . . .
C9A C 0.3099(4) 0.3566(2) 0.47972(18) 0.0252(5) Uani 1 1 d . . . . .
H9A H 0.236214 0.323547 0.526957 0.030 Uiso 1 1 calc R . . . .
C10A C 0.3226(4) 0.2674(2) 0.40995(18) 0.0255(6) Uani 1 1 d . . . . .
C11A C 0.4985(4) 0.4052(2) 0.5290(2) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.543073 0.354274 0.567939 0.041 Uiso 0.568(3) 1 calc R . P A 2
H11B H 0.591172 0.419112 0.484204 0.041 Uiso 0.568(3) 1 calc R . P A 2
C12A C 0.5019(4) 0.5001(2) 0.58429(18) 0.0284(6) Uani 1 1 d . . . . .
H12A H 0.615422 0.526694 0.619360 0.034 Uiso 0.432(3) 1 calc R . P A 1
C13A C 0.360(3) 0.5497(15) 0.5881(11) 0.0266(16) Uani 0.432(3) 1 d . . P A 1
C13C C 0.359(2) 0.5691(10) 0.5655(7) 0.0266(16) Uani 0.568(3) 1 d . . P A 2
H13C H 0.400551 0.602931 0.511008 0.032 Uiso 0.568(3) 1 calc R . P A 2
C14A C 0.1655(4) 0.5081(2) 0.53372(18) 0.0258(6) Uani 1 1 d . . . . .
C15A C 0.0320(4) 0.5854(2) 0.50868(18) 0.0306(6) Uani 1 1 d . . . . .
H15A H 0.059302 0.610072 0.449420 0.037 Uiso 1 1 calc R . . . .
H15B H -0.099717 0.549914 0.503757 0.037 Uiso 1 1 calc R . . . .
C16A C 0.0488(4) 0.6772(2) 0.57519(19) 0.0333(6) Uani 1 1 d . . . . .
H16A H -0.031440 0.725743 0.551600 0.040 Uiso 1 1 calc R . . . .
H16B H 0.001521 0.654267 0.631958 0.040 Uiso 1 1 calc R . . . .
C17A C 0.2515(5) 0.7313(2) 0.59306(18) 0.0338(7) Uani 1 1 d D . . . .
C18A C 0.3752(4) 0.6572(2) 0.63513(19) 0.0299(6) Uani 1 1 d . . . . .
H18A H 0.509924 0.690158 0.637264 0.036 Uiso 0.432(3) 1 calc R . P A 1
H18B H 0.508746 0.692281 0.638694 0.036 Uiso 0.568(3) 1 calc R . P A 2
C19A C 0.3289(4) 0.6373(2) 0.73081(19) 0.0290(6) Uani 1 1 d . . . . .
H19A H 0.414828 0.592561 0.756357 0.035 Uiso 1 1 calc R . . . .
H19B H 0.198505 0.600492 0.729507 0.035 Uiso 1 1 calc R . . . .
C20A C 0.3465(4) 0.7344(2) 0.79215(19) 0.0323(6) Uani 1 1 d . . . . .
C21A C 0.2226(5) 0.8070(2) 0.7493(2) 0.0363(7) Uani 1 1 d . . . . .
H21A H 0.088354 0.776487 0.749196 0.044 Uiso 1 1 calc R . . . .
H21B H 0.241621 0.871696 0.786076 0.044 Uiso 1 1 calc R . . . .
C22A C 0.2656(5) 0.8293(2) 0.6548(2) 0.0410(7) Uani 1 1 d . . . . .
H22A H 0.394509 0.867971 0.655715 0.049 Uiso 1 1 calc R . . . .
H22B H 0.176210 0.872518 0.629913 0.049 Uiso 1 1 calc R . . . .
C23A C -0.1369(4) 0.0816(2) 0.3143(2) 0.0381(7) Uani 1 1 d . . . . .
H23A H -0.161189 0.010983 0.290042 0.057 Uiso 1 1 calc GR . . . .
H23B H -0.200550 0.124149 0.274393 0.057 Uiso 1 1 calc GR . . . .
H23C H -0.185133 0.085484 0.373195 0.057 Uiso 1 1 calc GR . . . .
C24A C 0.1427(5) 0.1228(2) 0.22860(18) 0.0346(7) Uani 1 1 d . . . . .
H24A H 0.100019 0.056937 0.196303 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.280763 0.137562 0.232329 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.089755 0.176080 0.196976 0.052 Uiso 1 1 calc GR . . . .
C25A C 0.4501(4) 0.3006(2) 0.3354(2) 0.0374(7) Uani 1 1 d . . . . .
H25A H 0.554196 0.352902 0.359783 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.375978 0.328071 0.287745 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.501102 0.241752 0.311486 0.056 Uiso 1 1 calc GR . . . .
C26A C 0.3034(5) 0.5078(2) 0.3807(2) 0.0388(7) Uani 1 1 d . . . . .
H26A H 0.281255 0.473167 0.321307 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.438785 0.518757 0.399267 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.257935 0.573456 0.379175 0.058 Uiso 1 1 calc GR . . . .
C27A C 0.0733(4) 0.4426(2) 0.60602(18) 0.0295(6) Uani 1 1 d . . . . .
H27A H 0.169905 0.411677 0.639527 0.044 Uiso 1 1 calc GR . . . .
H27B H -0.023836 0.389098 0.577372 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.015585 0.485867 0.646731 0.044 Uiso 1 1 calc GR . . . .
C28A C 0.2937(9) 0.7683(9) 0.5011(5) 0.0318(17) Uani 0.568(3) 1 d D . P A 2
C29A C 0.2693(5) 0.7057(3) 0.8804(2) 0.0440(8) Uani 1 1 d . . . . .
H29A H 0.338331 0.654775 0.906656 0.066 Uiso 1 1 calc GR . . . .
H29B H 0.135129 0.677646 0.870040 0.066 Uiso 1 1 calc GR . . . .
H29C H 0.284954 0.766341 0.921118 0.066 Uiso 1 1 calc GR . . . .
C30A C 0.5522(5) 0.7843(2) 0.8100(2) 0.0408(7) Uani 1 1 d . . . . .
H30A H 0.559817 0.845267 0.849749 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.602857 0.803380 0.753561 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.626026 0.736400 0.837960 0.061 Uiso 1 1 calc GR . . . .
C31A C 0.5509(9) 0.8169(6) 0.4143(4) 0.0517(13) Uani 0.568(3) 1 d D . P A 2
H31A H 0.491005 0.769629 0.364210 0.062 Uiso 0.568(3) 1 calc R . P A 2
H31B H 0.520458 0.885570 0.403506 0.062 Uiso 0.568(3) 1 calc R . P A 2
C32A C 0.7553(11) 0.8189(8) 0.4219(6) 0.0666(19) Uani 0.568(3) 1 d D . P A 2
H32A H 0.807413 0.844790 0.367781 0.100 Uiso 0.568(3) 1 calc GR . P A 2
H32B H 0.783356 0.749879 0.429429 0.100 Uiso 0.568(3) 1 calc GR . P A 2
H32C H 0.812147 0.863204 0.473546 0.100 Uiso 0.568(3) 1 calc GR . P A 2
O3A O 0.1452(3) -0.05241(14) 0.33081(12) 0.0303(4) Uani 1 1 d . . . . .
H3AA H 0.173264 -0.096527 0.365374 0.036 Uiso 1 1 calc R . . . .
O11A O 0.6355(5) 0.3618(3) 0.5424(3) 0.0273(11) Uani 0.432(3) 1 d . . P A 1
O12A O 0.6206(6) 0.5141(3) 0.6486(3) 0.0480(11) Uani 0.568(3) 1 d . . P A 2
O28A O 0.1892(7) 0.7998(6) 0.4470(5) 0.0407(12) Uani 0.568(3) 1 d D . P A 2
O29A O 0.4820(7) 0.7827(4) 0.4988(3) 0.0487(10) Uani 0.568(3) 1 d D . P A 2
C28C C 0.3547(13) 0.7711(13) 0.5139(8) 0.0318(17) Uani 0.432(3) 1 d D . P A 1
O29C O 0.5225(9) 0.7377(6) 0.4982(4) 0.0487(10) Uani 0.432(3) 1 d D . P A 1
C31C C 0.6208(14) 0.7668(7) 0.4167(6) 0.0517(13) Uani 0.432(3) 1 d D . P A 1
H31C H 0.528666 0.769171 0.364906 0.062 Uiso 0.432(3) 1 calc R . P A 1
H31D H 0.706964 0.718361 0.401851 0.062 Uiso 0.432(3) 1 calc R . P A 1
O28C O 0.2708(10) 0.8029(9) 0.4519(7) 0.0407(12) Uani 0.432(3) 1 d D . P A 1
C32C C 0.7289(15) 0.8709(8) 0.4435(8) 0.0666(19) Uani 0.432(3) 1 d D . P A 1
H32D H 0.804888 0.894957 0.395312 0.100 Uiso 0.432(3) 1 calc GR . P A 1
H32E H 0.811877 0.867362 0.497532 0.100 Uiso 0.432(3) 1 calc GR . P A 1
H32F H 0.640181 0.918041 0.455066 0.100 Uiso 0.432(3) 1 calc GR . P A 1
C1B C 1.1779(4) 0.5917(2) 1.11808(18) 0.0279(6) Uani 1 1 d . . . . .
H1BA H 1.232745 0.538994 1.150990 0.033 Uiso 1 1 calc R . . . .
H1BB H 1.232047 0.595550 1.059739 0.033 Uiso 1 1 calc R . . . .
C2B C 1.2343(4) 0.6941(2) 1.17027(19) 0.0317(6) Uani 1 1 d . . . . .
H2BA H 1.187553 0.689609 1.230206 0.038 Uiso 1 1 calc R . . . .
H2BB H 1.373556 0.710941 1.177785 0.038 Uiso 1 1 calc R . . . .
C3B C 1.1538(4) 0.7774(2) 1.12249(19) 0.0316(6) Uani 1 1 d . . . . .
H3B H 1.197347 0.774469 1.061195 0.038 Uiso 1 1 calc R . . . .
C4B C 0.9366(4) 0.7579(2) 1.1096(2) 0.0332(6) Uani 1 1 d . . . . .
C5B C 0.8750(4) 0.6498(2) 1.06295(19) 0.0277(6) Uani 1 1 d . . . . .
H5B H 0.922207 0.655489 1.002478 0.033 Uiso 1 1 calc R . . . .
C6B C 0.6610(4) 0.6196(2) 1.0448(2) 0.0323(6) Uani 1 1 d . . . . .
H6BA H 0.606646 0.594808 1.099524 0.039 Uiso 1 1 calc R . . . .
H6BB H 0.603667 0.679623 1.027593 0.039 Uiso 1 1 calc R . . . .
C7B C 0.6161(4) 0.5363(2) 0.9701(2) 0.0300(6) Uani 1 1 d . . . . .
H7BA H 0.655591 0.565036 0.913911 0.036 Uiso 1 1 calc R . . . .
H7BB H 0.477860 0.514605 0.962375 0.036 Uiso 1 1 calc R . . . .
C8B C 0.7118(3) 0.44222(19) 0.98598(17) 0.0233(5) Uani 1 1 d . . . . .
C9B C 0.9204(3) 0.47244(19) 1.02687(17) 0.0223(5) Uani 1 1 d . . . . .
H9B H 0.989981 0.500810 0.976477 0.027 Uiso 1 1 calc R . . . .
C10B C 0.9622(4) 0.5592(2) 1.10235(17) 0.0235(5) Uani 1 1 d . . . . .
C11B C 0.9998(3) 0.3745(2) 1.04519(17) 0.0237(5) Uani 1 1 d . . . . .
C12B C 0.9421(4) 0.28874(19) 0.97871(17) 0.0237(5) Uani 1 1 d . . . . .
H12B H 1.002126 0.230313 0.984809 0.028 Uiso 1 1 calc R . . . .
C13B C 0.8113(3) 0.28733(18) 0.91033(17) 0.0213(5) Uani 1 1 d . . . . .
C14B C 0.7173(3) 0.38123(18) 0.89351(17) 0.0225(5) Uani 1 1 d . . . . .
C15B C 0.5144(4) 0.35376(19) 0.84725(18) 0.0259(6) Uani 1 1 d . . . . .
H15C H 0.425936 0.336656 0.893335 0.031 Uiso 1 1 calc R . . . .
H15D H 0.479693 0.414409 0.818472 0.031 Uiso 1 1 calc R . . . .
C16B C 0.4890(4) 0.26492(19) 0.77706(17) 0.0243(5) Uani 1 1 d . . . . .
H16C H 0.562171 0.285375 0.726127 0.029 Uiso 1 1 calc R . . . .
H16D H 0.354312 0.248668 0.754779 0.029 Uiso 1 1 calc R . . . .
C17B C 0.5543(3) 0.16986(18) 0.81468(16) 0.0212(5) Uani 1 1 d . . . . .
C18B C 0.7663(3) 0.19358(18) 0.84615(16) 0.0203(5) Uani 1 1 d . . . . .
H18C H 0.798331 0.134540 0.879626 0.024 Uiso 1 1 calc R . . . .
C19B C 0.8903(4) 0.20285(19) 0.76668(17) 0.0233(5) Uani 1 1 d . . . . .
H19C H 0.867266 0.263440 0.734404 0.028 Uiso 1 1 calc R . . . .
H19D H 1.024704 0.213555 0.789879 0.028 Uiso 1 1 calc R . . . .
C20B C 0.8527(4) 0.1089(2) 0.70062(17) 0.0252(5) Uani 1 1 d . . . . .
C21B C 0.6419(4) 0.0904(2) 0.66865(18) 0.0273(6) Uani 1 1 d . . . . .
H21C H 0.612283 0.148118 0.633884 0.033 Uiso 1 1 calc R . . . .
H21D H 0.614439 0.028145 0.628611 0.033 Uiso 1 1 calc R . . . .
C22B C 0.5152(4) 0.07879(19) 0.74519(18) 0.0240(5) Uani 1 1 d . . . . .
H22C H 0.533425 0.016075 0.775268 0.029 Uiso 1 1 calc R . . . .
H22D H 0.381829 0.070886 0.720667 0.029 Uiso 1 1 calc R . . . .
C23B C 0.8759(6) 0.8372(2) 1.0474(3) 0.0564(10) Uani 1 1 d . . . . .
H23D H 0.738927 0.834943 1.045977 0.085 Uiso 1 1 calc GR . . . .
H23E H 0.910727 0.822259 0.987210 0.085 Uiso 1 1 calc GR . . . .
H23F H 0.939144 0.905046 1.069259 0.085 Uiso 1 1 calc GR . . . .
C24B C 0.8503(4) 0.7714(3) 1.1985(2) 0.0427(8) Uani 1 1 d . . . . .
H24D H 0.902919 0.728675 1.242093 0.064 Uiso 1 1 calc GR . . . .
H24E H 0.713163 0.751487 1.189749 0.064 Uiso 1 1 calc GR . . . .
H24F H 0.879794 0.842833 1.220530 0.064 Uiso 1 1 calc GR . . . .
C25B C 0.8880(4) 0.5259(2) 1.19128(18) 0.0296(6) Uani 1 1 d . . . . .
H25D H 0.952421 0.572403 1.240028 0.044 Uiso 1 1 calc GR . . . .
H25E H 0.912423 0.456721 1.201284 0.044 Uiso 1 1 calc GR . . . .
H25F H 0.751959 0.527298 1.189057 0.044 Uiso 1 1 calc GR . . . .
C26B C 0.5958(4) 0.3759(2) 1.05040(19) 0.0290(6) Uani 1 1 d . . . . .
H26D H 0.571090 0.418760 1.101338 0.044 Uiso 1 1 calc GR . . . .
H26E H 0.667196 0.323265 1.071489 0.044 Uiso 1 1 calc GR . . . .
H26F H 0.475819 0.343736 1.019075 0.044 Uiso 1 1 calc GR . . . .
C27B C 0.8385(4) 0.4438(2) 0.82783(18) 0.0280(6) Uani 1 1 d . . . . .
H27D H 0.972626 0.443860 0.845154 0.042 Uiso 1 1 calc GR . . . .
H27E H 0.812049 0.513852 0.829780 0.042 Uiso 1 1 calc GR . . . .
H27F H 0.807197 0.413074 0.767258 0.042 Uiso 1 1 calc GR . . . .
C28B C 0.4341(4) 0.1359(2) 0.89073(18) 0.0261(6) Uani 1 1 d . . . . .
C29B C 0.9660(4) 0.1325(2) 0.6205(2) 0.0368(7) Uani 1 1 d . . . . .
H29D H 0.925697 0.191075 0.591899 0.055 Uiso 1 1 calc GR . . . .
H29E H 0.944390 0.073381 0.577886 0.055 Uiso 1 1 calc GR . . . .
H29F H 1.100542 0.148069 0.640467 0.055 Uiso 1 1 calc GR . . . .
C30B C 0.9120(4) 0.0156(2) 0.7431(2) 0.0307(6) Uani 1 1 d . . . . .
H30D H 1.047042 0.029213 0.762272 0.046 Uiso 1 1 calc GR . . . .
H30E H 0.886856 -0.042592 0.699477 0.046 Uiso 1 1 calc GR . . . .
H30F H 0.840175 0.000333 0.794693 0.046 Uiso 1 1 calc GR . . . .
C31B C 0.4267(5) 0.0556(4) 1.0280(3) 0.0723(14) Uani 1 1 d . . . . .
H31E H 0.329630 0.098361 1.040870 0.087 Uiso 1 1 calc R . . . .
H31F H 0.363429 -0.015134 1.014093 0.087 Uiso 1 1 calc R . . . .
C32B C 0.5639(5) 0.0598(3) 1.1046(2) 0.0473(8) Uani 1 1 d . . . . .
H32G H 0.661662 0.019237 1.090449 0.071 Uiso 1 1 calc GR . . . .
H32H H 0.500590 0.032584 1.155545 0.071 Uiso 1 1 calc GR . . . .
H32I H 0.621850 0.130546 1.119339 0.071 Uiso 1 1 calc GR . . . .
O3B O 1.2294(3) 0.87645(15) 1.16007(14) 0.0395(5) Uani 1 1 d . . . . .
H3BA H 1.193305 0.883769 1.211275 0.047 Uiso 1 1 calc R . . . .
O11B O 1.1087(3) 0.36511(16) 1.10945(13) 0.0346(5) Uani 1 1 d . . . . .
O28B O 0.2726(3) 0.1456(2) 0.89384(17) 0.0477(6) Uani 1 1 d . . . . .
O29B O 0.5273(3) 0.0931(2) 0.95279(17) 0.0597(8) Uani 1 1 d . . . . .
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
H1AA C1A H1AB 107.8 . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A H1AB 109.0 . . ?
C2A C1A C10A 113.0(2) . . ?
C10A C1A H1AA 109.0 . . ?
C10A C1A H1AB 109.0 . . ?
C1A C2A H2AA 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A C1A 111.4(2) . . ?
C3A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
C2A C3A H3A 107.8 . . ?
C2A C3A C4A 113.6(2) . . ?
C4A C3A H3A 107.8 . . ?
O3A C3A C2A 110.5(2) . . ?
O3A C3A H3A 107.8 . . ?
O3A C3A C4A 109.3(2) . . ?
C3A C4A C5A 106.9(2) . . ?
C3A C4A C23A 107.2(2) . . ?
C3A C4A C24A 112.1(2) . . ?
C23A C4A C5A 108.4(2) . . ?
C24A C4A C5A 114.1(2) . . ?
C24A C4A C23A 107.9(2) . . ?
C4A C5A H5A 104.5 . . ?
C4A C5A C10A 117.5(2) . . ?
C6A C5A C4A 113.9(2) . . ?
C6A C5A H5A 104.5 . . ?
C6A C5A C10A 110.4(2) . . ?
C10A C5A H5A 104.5 . . ?
C5A C6A H6AA 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.1 . . ?
C7A C6A C5A 110.4(2) . . ?
C7A C6A H6AA 109.6 . . ?
C7A C6A H6AB 109.6 . . ?
C6A C7A H7AA 108.8 . . ?
C6A C7A H7AB 108.8 . . ?
C6A C7A C8A 113.6(2) . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
C7A C8A C9A 110.0(2) . . ?
C7A C8A C14A 110.0(2) . . ?
C7A C8A C26A 107.8(2) . . ?
C9A C8A C14A 107.3(2) . . ?
C26A C8A C9A 111.0(2) . . ?
C26A C8A C14A 110.7(2) . . ?
C8A C9A H9A 104.5 . . ?
C8A C9A C10A 116.9(2) . . ?
C10A C9A H9A 104.5 . . ?
C11A C9A C8A 109.9(2) . . ?
C11A C9A H9A 104.5 . . ?
C11A C9A C10A 115.0(2) . . ?
C1A C10A C5A 107.7(2) . . ?
C1A C10A C9A 107.7(2) . . ?
C5A C10A C9A 105.26(19) . . ?
C25A C10A C1A 108.5(2) . . ?
C25A C10A C5A 114.5(2) . . ?
C25A C10A C9A 112.9(2) . . ?
C9A C11A H11A 107.9 . . ?
C9A C11A H11B 107.9 . . ?
H11A C11A H11B 107.2 . . ?
C12A C11A C9A 117.7(2) . . ?
C12A C11A H11A 107.9 . . ?
C12A C11A H11B 107.9 . . ?
O11A C11A C9A 124.8(3) . . ?
O11A C11A C12A 115.4(3) . . ?
C11A C12A H12A 117.8 . . ?
C11A C12A C13C 121.0(6) . . ?
C13A C12A C11A 124.4(10) . . ?
C13A C12A H12A 117.8 . . ?
O12A C12A C11A 115.5(3) . . ?
O12A C12A C13C 123.4(6) . . ?
C12A C13A C14A 120.4(16) . . ?
C12A C13A C18A 123.4(16) . . ?
C18A C13A C14A 115.8(12) . . ?
C12A C13C H13C 103.4 . . ?
C12A C13C C14A 111.1(9) . . ?
C12A C13C C18A 112.7(8) . . ?
C14A C13C H13C 103.4 . . ?
C18A C13C H13C 103.4 . . ?
C18A C13C C14A 120.4(10) . . ?
C13A C14A C8A 110.8(8) . . ?
C13C C14A C8A 106.3(6) . . ?
C13C C14A C15A 107.4(5) . . ?
C13C C14A C27A 113.8(3) . . ?
C15A C14A C8A 110.1(2) . . ?
C15A C14A C13A 118.0(7) . . ?
C15A C14A C27A 106.9(2) . . ?
C27A C14A C8A 112.2(2) . . ?
C27A C14A C13A 98.2(5) . . ?
C14A C15A H15A 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C16A C15A C14A 114.3(2) . . ?
C16A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C15A C16A H16A 109.2 . . ?
C15A C16A H16B 109.2 . . ?
H16A C16A H16B 107.9 . . ?
C17A C16A C15A 112.3(2) . . ?
C17A C16A H16A 109.2 . . ?
C17A C16A H16B 109.2 . . ?
C16A C17A C18A 109.3(2) . . ?
C16A C17A C22A 112.1(3) . . ?
C16A C17A C28A 101.7(3) . . ?
C16A C17A C28C 118.2(5) . . ?
C18A C17A C22A 110.2(2) . . ?
C28A C17A C18A 118.0(4) . . ?
C28A C17A C22A 105.4(5) . . ?
C28C C17A C18A 104.8(5) . . ?
C28C C17A C22A 101.9(7) . . ?
C13A C18A H18A 107.8 . . ?
C13C C18A C17A 104.5(4) . . ?
C13C C18A H18B 106.7 . . ?
C13C C18A C19A 120.3(4) . . ?
C17A C18A C13A 117.3(6) . . ?
C17A C18A H18A 107.8 . . ?
C17A C18A H18B 106.7 . . ?
C19A C18A C13A 104.7(5) . . ?
C19A C18A C17A 111.2(2) . . ?
C19A C18A H18A 107.8 . . ?
C19A C18A H18B 106.7 . . ?
C18A C19A H19A 108.8 . . ?
C18A C19A H19B 108.8 . . ?
C18A C19A C20A 113.9(2) . . ?
H19A C19A H19B 107.7 . . ?
C20A C19A H19A 108.8 . . ?
C20A C19A H19B 108.8 . . ?
C19A C20A C21A 108.8(2) . . ?
C29A C20A C19A 108.5(2) . . ?
C29A C20A C21A 107.6(2) . . ?
C29A C20A C30A 108.9(3) . . ?
C30A C20A C19A 111.0(2) . . ?
C30A C20A C21A 111.8(2) . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 113.1(2) . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C17A C22A H22A 109.0 . . ?
C17A C22A H22B 109.0 . . ?
C21A C22A C17A 112.7(2) . . ?
C21A C22A H22A 109.0 . . ?
C21A C22A H22B 109.0 . . ?
H22A C22A H22B 107.8 . . ?
C4A C23A H23A 109.5 . . ?
C4A C23A H23B 109.5 . . ?
C4A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C4A C24A H24A 109.5 . . ?
C4A C24A H24B 109.5 . . ?
C4A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C10A C25A H25A 109.5 . . ?
C10A C25A H25B 109.5 . . ?
C10A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C8A C26A H26A 109.5 . . ?
C8A C26A H26B 109.5 . . ?
C8A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C14A C27A H27A 109.5 . . ?
C14A C27A H27B 109.5 . . ?
C14A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O28A C28A C17A 128.0(6) . . ?
O28A C28A O29A 123.2(7) . . ?
O29A C28A C17A 107.1(5) . . ?
C20A C29A H29A 109.5 . . ?
C20A C29A H29B 109.5 . . ?
C20A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C20A C30A H30A 109.5 . . ?
C20A C30A H30B 109.5 . . ?
C20A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
H31A C31A H31B 108.5 . . ?
C32A C31A H31A 110.3 . . ?
C32A C31A H31B 110.3 . . ?
C32A C31A O29A 107.1(6) . . ?
O29A C31A H31A 110.3 . . ?
O29A C31A H31B 110.3 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C3A O3A H3AA 109.5 . . ?
C28A O29A C31A 115.3(5) . . ?
O29C C28C C17A 118.4(8) . . ?
O28C C28C C17A 120.7(8) . . ?
O28C C28C O29C 116.9(10) . . ?
C28C O29C C31C 120.6(7) . . ?
O29C C31C H31C 111.1 . . ?
O29C C31C H31D 111.1 . . ?
O29C C31C C32C 103.3(7) . . ?
H31C C31C H31D 109.1 . . ?
C32C C31C H31C 111.1 . . ?
C32C C31C H31D 111.1 . . ?
C31C C32C H32D 109.5 . . ?
C31C C32C H32E 109.5 . . ?
C31C C32C H32F 109.5 . . ?
H32D C32C H32E 109.5 . . ?
H32D C32C H32F 109.5 . . ?
H32E C32C H32F 109.5 . . ?
H1BA C1B H1BB 107.7 . . ?
C2B C1B H1BA 108.9 . . ?
C2B C1B H1BB 108.9 . . ?
C2B C1B C10B 113.2(2) . . ?
C10B C1B H1BA 108.9 . . ?
C10B C1B H1BB 108.9 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B C1B 110.9(2) . . ?
C3B C2B H2BA 109.5 . . ?
C3B C2B H2BB 109.5 . . ?
C2B C3B H3B 105.6 . . ?
C2B C3B C4B 112.7(2) . . ?
C4B C3B H3B 105.6 . . ?
O3B C3B C2B 112.8(2) . . ?
O3B C3B H3B 105.6 . . ?
O3B C3B C4B 113.6(2) . . ?
C3B C4B C5B 107.9(2) . . ?
C23B C4B C3B 107.2(3) . . ?
C23B C4B C5B 108.9(2) . . ?
C23B C4B C24B 108.4(3) . . ?
C24B C4B C3B 111.0(2) . . ?
C24B C4B C5B 113.2(2) . . ?
C4B C5B H5B 104.5 . . ?
C4B C5B C10B 118.2(2) . . ?
C6B C5B C4B 114.0(2) . . ?
C6B C5B H5B 104.5 . . ?
C6B C5B C10B 109.6(2) . . ?
C10B C5B H5B 104.5 . . ?
C5B C6B H6BA 109.6 . . ?
C5B C6B H6BB 109.6 . . ?
H6BA C6B H6BB 108.2 . . ?
C7B C6B C5B 110.1(2) . . ?
C7B C6B H6BA 109.6 . . ?
C7B C6B H6BB 109.6 . . ?
C6B C7B H7BA 108.7 . . ?
C6B C7B H7BB 108.7 . . ?
C6B C7B C8B 114.3(2) . . ?
H7BA C7B H7BB 107.6 . . ?
C8B C7B H7BA 108.7 . . ?
C8B C7B H7BB 108.7 . . ?
C7B C8B C9B 111.6(2) . . ?
C7B C8B C14B 109.3(2) . . ?
C7B C8B C26B 107.8(2) . . ?
C9B C8B C14B 107.33(19) . . ?
C26B C8B C9B 109.9(2) . . ?
C26B C8B C14B 110.9(2) . . ?
C8B C9B H9B 104.3 . . ?
C10B C9B C8B 117.8(2) . . ?
C10B C9B H9B 104.3 . . ?
C11B C9B C8B 107.9(2) . . ?
C11B C9B H9B 104.3 . . ?
C11B C9B C10B 116.5(2) . . ?
C1B C10B C5B 108.2(2) . . ?
C1B C10B C9B 108.6(2) . . ?
C5B C10B C9B 104.8(2) . . ?
C25B C10B C1B 108.0(2) . . ?
C25B C10B C5B 114.3(2) . . ?
C25B C10B C9B 112.8(2) . . ?
C12B C11B C9B 116.4(2) . . ?
O11B C11B C9B 124.0(2) . . ?
O11B C11B C12B 119.6(2) . . ?
C11B C12B H12B 117.7 . . ?
C13B C12B C11B 124.7(2) . . ?
C13B C12B H12B 117.7 . . ?
C12B C13B C14B 120.3(2) . . ?
C12B C13B C18B 119.1(2) . . ?
C18B C13B C14B 120.4(2) . . ?
C13B C14B C8B 108.7(2) . . ?
C13B C14B C15B 112.6(2) . . ?
C13B C14B C27B 106.0(2) . . ?
C15B C14B C8B 109.77(19) . . ?
C15B C14B C27B 107.1(2) . . ?
C27B C14B C8B 112.6(2) . . ?
C14B C15B H15C 108.6 . . ?
C14B C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
C16B C15B C14B 114.5(2) . . ?
C16B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
C15B C16B H16C 109.2 . . ?
C15B C16B H16D 109.2 . . ?
C15B C16B C17B 111.9(2) . . ?
H16C C16B H16D 107.9 . . ?
C17B C16B H16C 109.2 . . ?
C17B C16B H16D 109.2 . . ?
C16B C17B C18B 109.5(2) . . ?
C16B C17B C22B 111.4(2) . . ?
C16B C17B C28B 108.8(2) . . ?
C18B C17B C22B 110.76(19) . . ?
C28B C17B C18B 111.9(2) . . ?
C28B C17B C22B 104.4(2) . . ?
C13B C18B C17B 111.99(19) . . ?
C13B C18B H18C 107.1 . . ?
C13B C18B C19B 111.5(2) . . ?
C17B C18B H18C 107.1 . . ?
C17B C18B C19B 111.7(2) . . ?
C19B C18B H18C 107.1 . . ?
C18B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C20B C19B C18B 113.5(2) . . ?
C20B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
C21B C20B C19B 108.2(2) . . ?
C29B C20B C19B 108.3(2) . . ?
C29B C20B C21B 108.6(2) . . ?
C30B C20B C19B 111.4(2) . . ?
C30B C20B C21B 111.2(2) . . ?
C30B C20B C29B 109.1(2) . . ?
C20B C21B H21C 109.0 . . ?
C20B C21B H21D 109.0 . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B C20B 112.8(2) . . ?
C22B C21B H21C 109.0 . . ?
C22B C21B H21D 109.0 . . ?
C17B C22B H22C 108.9 . . ?
C17B C22B H22D 108.9 . . ?
C21B C22B C17B 113.3(2) . . ?
C21B C22B H22C 108.9 . . ?
C21B C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C4B C23B H23D 109.5 . . ?
C4B C23B H23E 109.5 . . ?
C4B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C4B C24B H24D 109.5 . . ?
C4B C24B H24E 109.5 . . ?
C4B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C10B C25B H25D 109.5 . . ?
C10B C25B H25E 109.5 . . ?
C10B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C8B C26B H26D 109.5 . . ?
C8B C26B H26E 109.5 . . ?
C8B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C14B C27B H27D 109.5 . . ?
C14B C27B H27E 109.5 . . ?
C14B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O28B C28B C17B 124.6(2) . . ?
O28B C28B O29B 122.7(3) . . ?
O29B C28B C17B 112.7(2) . . ?
C20B C29B H29D 109.5 . . ?
C20B C29B H29E 109.5 . . ?
C20B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C20B C30B H30D 109.5 . . ?
C20B C30B H30E 109.5 . . ?
C20B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
H31E C31B H31F 108.5 . . ?
C32B C31B H31E 110.1 . . ?
C32B C31B H31F 110.1 . . ?
C32B C31B O29B 107.8(3) . . ?
O29B C31B H31E 110.1 . . ?
O29B C31B H31F 110.1 . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32H 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C3B O3B H3BA 109.5 . . ?
C28B O29B C31B 117.9(3) . . ?
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 H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.533(4) . ?
C1A C10A 1.544(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.514(4) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.532(4) . ?
C3A O3A 1.439(3) . ?
C4A C5A 1.558(3) . ?
C4A C23A 1.537(4) . ?
C4A C24A 1.533(4) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.532(3) . ?
C5A C10A 1.561(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.526(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.537(4) . ?
C8A C9A 1.562(3) . ?
C8A C14A 1.587(3) . ?
C8A C26A 1.551(4) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.570(3) . ?
C9A C11A 1.534(4) . ?
C10A C25A 1.544(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.480(4) . ?
C11A O11A 1.224(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.30(2) . ?
C12A C13C 1.499(13) . ?
C12A O12A 1.231(5) . ?
C13A C14A 1.58(2) . ?
C13A C18A 1.55(2) . ?
C13C H13C 1.0000 . ?
C13C C14A 1.533(16) . ?
C13C C18A 1.524(16) . ?
C14A C15A 1.550(4) . ?
C14A C27A 1.554(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.531(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.525(5) . ?
C17A C18A 1.551(4) . ?
C17A C22A 1.556(4) . ?
C17A C28A 1.531(8) . ?
C17A C28C 1.528(10) . ?
C18A H18A 1.0000 . ?
C18A H18B 1.0000 . ?
C18A C19A 1.532(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.540(4) . ?
C20A C21A 1.541(4) . ?
C20A C29A 1.524(4) . ?
C20A C30A 1.528(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.516(4) . ?
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 1.199(8) . ?
C28A O29A 1.343(7) . ?
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 H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.463(9) . ?
C31A O29A 1.470(7) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O3A H3AA 0.8400 . ?
C28C O29C 1.381(11) . ?
C28C O28C 1.203(10) . ?
O29C C31C 1.503(8) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C31C C32C 1.507(11) . ?
C32C H32D 0.9800 . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.529(4) . ?
C1B C10B 1.545(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.513(4) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.541(4) . ?
C3B O3B 1.424(3) . ?
C4B C5B 1.561(4) . ?
C4B C23B 1.534(5) . ?
C4B C24B 1.536(4) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.532(4) . ?
C5B C10B 1.562(4) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.526(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.537(4) . ?
C8B C9B 1.565(3) . ?
C8B C14B 1.589(3) . ?
C8B C26B 1.551(4) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.565(3) . ?
C9B C11B 1.529(3) . ?
C10B C25B 1.541(4) . ?
C11B C12B 1.475(4) . ?
C11B O11B 1.222(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.340(4) . ?
C13B C14B 1.531(3) . ?
C13B C18B 1.525(3) . ?
C14B C15B 1.553(4) . ?
C14B C27B 1.558(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.532(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.533(3) . ?
C17B C18B 1.544(3) . ?
C17B C22B 1.545(3) . ?
C17B C28B 1.534(3) . ?
C18B H18C 1.0000 . ?
C18B C19B 1.547(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.542(3) . ?
C20B C21B 1.536(4) . ?
C20B C29B 1.527(4) . ?
C20B C30B 1.525(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.525(4) . ?
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 1.193(3) . ?
C28B O29B 1.311(3) . ?
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 H31E 0.9900 . ?
C31B H31F 0.9900 . ?
C31B C32B 1.454(5) . ?
C31B O29B 1.460(4) . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
O3B H3BA 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
C1A C2A C3A C4A 58.5(3) . . . . ?
C1A C2A C3A O3A -178.3(2) . . . . ?
C2A C1A C10A C5A 51.3(3) . . . . ?
C2A C1A C10A C9A 164.4(2) . . . . ?
C2A C1A C10A C25A -73.2(3) . . . . ?
C2A C3A C4A C5A -54.1(3) . . . . ?
C2A C3A C4A C23A -170.2(2) . . . . ?
C2A C3A C4A C24A 71.6(3) . . . . ?
C3A C4A C5A C6A -175.9(2) . . . . ?
C3A C4A C5A C10A 52.7(3) . . . . ?
C4A C5A C6A C7A 161.0(2) . . . . ?
C4A C5A C10A C1A -51.8(3) . . . . ?
C4A C5A C10A C9A -166.5(2) . . . . ?
C4A C5A C10A C25A 69.0(3) . . . . ?
C5A C6A C7A C8A 56.7(3) . . . . ?
C6A C5A C10A C1A 175.2(2) . . . . ?
C6A C5A C10A C9A 60.5(3) . . . . ?
C6A C5A C10A C25A -64.0(3) . . . . ?
C6A C7A C8A C9A -47.2(3) . . . . ?
C6A C7A C8A C14A -165.1(2) . . . . ?
C6A C7A C8A C26A 74.0(3) . . . . ?
C7A C8A C9A C10A 48.3(3) . . . . ?
C7A C8A C9A C11A -178.3(2) . . . . ?
C7A C8A C14A C13A 174.3(5) . . . . ?
C7A C8A C14A C13C -169.3(3) . . . . ?
C7A C8A C14A C15A -53.3(3) . . . . ?
C7A C8A C14A C27A 65.7(3) . . . . ?
C8A C9A C10A C1A -169.1(2) . . . . ?
C8A C9A C10A C5A -54.4(3) . . . . ?
C8A C9A C10A C25A 71.1(3) . . . . ?
C8A C9A C11A C12A 35.6(3) . . . . ?
C8A C9A C11A O11A -161.1(4) . . . . ?
C8A C14A C15A C16A -158.6(2) . . . . ?
C9A C8A C14A C13A 54.8(5) . . . . ?
C9A C8A C14A C13C 71.1(4) . . . . ?
C9A C8A C14A C15A -172.9(2) . . . . ?
C9A C8A C14A C27A -53.9(3) . . . . ?
C9A C11A C12A C13A -6.0(8) . . . . ?
C9A C11A C12A C13C -24.6(6) . . . . ?
C9A C11A C12A O12A 151.0(3) . . . . ?
C10A C1A C2A C3A -56.6(3) . . . . ?
C10A C5A C6A C7A -64.3(3) . . . . ?
C10A C9A C11A C12A 170.0(2) . . . . ?
C10A C9A C11A O11A -26.7(5) . . . . ?
C11A C9A C10A C1A 59.7(3) . . . . ?
C11A C9A C10A C5A 174.5(2) . . . . ?
C11A C9A C10A C25A -60.0(3) . . . . ?
C11A C12A C13A C14A 1.8(13) . . . . ?
C11A C12A C13A C18A -170.5(6) . . . . ?
C11A C12A C13C C14A 36.0(8) . . . . ?
C11A C12A C13C C18A 174.5(5) . . . . ?
C12A C13A C14A C8A -27.3(11) . . . . ?
C12A C13A C14A C15A -155.5(7) . . . . ?
C12A C13A C14A C27A 90.3(10) . . . . ?
C12A C13A C18A C17A 145.1(7) . . . . ?
C12A C13A C18A C19A -91.2(11) . . . . ?
C12A C13C C14A C8A -57.6(6) . . . . ?
C12A C13C C14A C15A -175.4(5) . . . . ?
C12A C13C C14A C27A 66.4(8) . . . . ?
C12A C13C C18A C17A 167.2(6) . . . . ?
C12A C13C C18A C19A -67.2(10) . . . . ?
C13A C14A C15A C16A -30.1(7) . . . . ?
C13A C18A C19A C20A 176.7(8) . . . . ?
C13C C14A C15A C16A -43.3(5) . . . . ?
C13C C18A C19A C20A -178.2(7) . . . . ?
C14A C8A C9A C10A 167.9(2) . . . . ?
C14A C8A C9A C11A -58.7(3) . . . . ?
C14A C13A C18A C17A -27.5(11) . . . . ?
C14A C13A C18A C19A 96.2(7) . . . . ?
C14A C13C C18A C17A -58.5(5) . . . . ?
C14A C13C C18A C19A 67.1(6) . . . . ?
C14A C15A C16A C17A 53.5(3) . . . . ?
C15A C16A C17A C18A -62.1(3) . . . . ?
C15A C16A C17A C22A 175.5(2) . . . . ?
C15A C16A C17A C28A 63.3(5) . . . . ?
C15A C16A C17A C28C 57.5(8) . . . . ?
C16A C17A C18A C13A 49.4(8) . . . . ?
C16A C17A C18A C13C 60.3(6) . . . . ?
C16A C17A C18A C19A -71.0(3) . . . . ?
C16A C17A C22A C21A 68.8(3) . . . . ?
C16A C17A C28A O28A 37.2(14) . . . . ?
C16A C17A C28A O29A -157.4(7) . . . . ?
C16A C17A C28C O29C -122.8(10) . . . . ?
C16A C17A C28C O28C 33.9(19) . . . . ?
C17A C18A C19A C20A -55.7(3) . . . . ?
C17A C28A O29A C31A 178.9(6) . . . . ?
C17A C28C O29C C31C 174.3(9) . . . . ?
C18A C13A C14A C8A 145.5(7) . . . . ?
C18A C13A C14A C15A 17.3(11) . . . . ?
C18A C13A C14A C27A -96.9(8) . . . . ?
C18A C13C C14A C8A 167.5(4) . . . . ?
C18A C13C C14A C15A 49.6(5) . . . . ?
C18A C13C C14A C27A -68.5(6) . . . . ?
C18A C17A C22A C21A -53.1(4) . . . . ?
C18A C17A C28A O28A 156.6(11) . . . . ?
C18A C17A C28A O29A -38.0(10) . . . . ?
C18A C17A C28C O29C -0.9(14) . . . . ?
C18A C17A C28C O28C 155.8(14) . . . . ?
C18A C19A C20A C21A 54.9(3) . . . . ?
C18A C19A C20A C29A 171.7(3) . . . . ?
C18A C19A C20A C30A -68.6(3) . . . . ?
C19A C20A C21A C22A -54.1(3) . . . . ?
C20A C21A C22A C17A 55.1(4) . . . . ?
C22A C17A C18A C13A 172.9(8) . . . . ?
C22A C17A C18A C13C -176.2(6) . . . . ?
C22A C17A C18A C19A 52.6(3) . . . . ?
C22A C17A C28A O28A -79.8(13) . . . . ?
C22A C17A C28A O29A 85.6(9) . . . . ?
C22A C17A C28C O29C 114.0(12) . . . . ?
C22A C17A C28C O28C -89.3(16) . . . . ?
C23A C4A C5A C6A -60.6(3) . . . . ?
C23A C4A C5A C10A 167.9(2) . . . . ?
C24A C4A C5A C6A 59.6(3) . . . . ?
C24A C4A C5A C10A -71.8(3) . . . . ?
C26A C8A C9A C10A -71.0(3) . . . . ?
C26A C8A C9A C11A 62.5(3) . . . . ?
C26A C8A C14A C13A -66.6(5) . . . . ?
C26A C8A C14A C13C -50.3(4) . . . . ?
C26A C8A C14A C15A 65.7(3) . . . . ?
C26A C8A C14A C27A -175.2(2) . . . . ?
C27A C14A C15A C16A 79.2(3) . . . . ?
C28A C17A C18A C13C -55.1(7) . . . . ?
C28A C17A C18A C19A 173.7(5) . . . . ?
C28A C17A C22A C21A 178.5(4) . . . . ?
C29A C20A C21A C22A -171.5(3) . . . . ?
C30A C20A C21A C22A 68.9(3) . . . . ?
C32A C31A O29A C28A -174.7(9) . . . . ?
O3A C3A C4A C5A -177.98(19) . . . . ?
O3A C3A C4A C23A 65.9(3) . . . . ?
O3A C3A C4A C24A -52.2(3) . . . . ?
O11A C11A C12A C13A -170.8(7) . . . . ?
O12A C12A C13C C14A -139.3(6) . . . . ?
O12A C12A C13C C18A -0.7(10) . . . . ?
O28A C28A O29A C31A -14.8(16) . . . . ?
C28C C17A C18A C13A -78.1(10) . . . . ?
C28C C17A C18A C19A 161.5(7) . . . . ?
C28C C17A C22A C21A -163.9(4) . . . . ?
C28C O29C C31C C32C 82.8(12) . . . . ?
O28C C28C O29C C31C 17(2) . . . . ?
C1B C2B C3B C4B 60.1(3) . . . . ?
C1B C2B C3B O3B -169.5(2) . . . . ?
C2B C1B C10B C5B 50.5(3) . . . . ?
C2B C1B C10B C9B 163.7(2) . . . . ?
C2B C1B C10B C25B -73.6(3) . . . . ?
C2B C3B C4B C5B -53.5(3) . . . . ?
C2B C3B C4B C23B -170.6(2) . . . . ?
C2B C3B C4B C24B 71.2(3) . . . . ?
C3B C4B C5B C6B -179.5(2) . . . . ?
C3B C4B C5B C10B 49.4(3) . . . . ?
C4B C5B C6B C7B 157.9(2) . . . . ?
C4B C5B C10B C1B -48.1(3) . . . . ?
C4B C5B C10B C9B -163.8(2) . . . . ?
C4B C5B C10B C25B 72.3(3) . . . . ?
C5B C6B C7B C8B 54.5(3) . . . . ?
C6B C5B C10B C1B 178.9(2) . . . . ?
C6B C5B C10B C9B 63.2(3) . . . . ?
C6B C5B C10B C25B -60.7(3) . . . . ?
C6B C7B C8B C9B -41.1(3) . . . . ?
C6B C7B C8B C14B -159.7(2) . . . . ?
C6B C7B C8B C26B 79.7(3) . . . . ?
C7B C8B C9B C10B 42.4(3) . . . . ?
C7B C8B C9B C11B 176.8(2) . . . . ?
C7B C8B C14B C13B -179.5(2) . . . . ?
C7B C8B C14B C15B -55.9(3) . . . . ?
C7B C8B C14B C27B 63.3(3) . . . . ?
C8B C9B C10B C1B -168.0(2) . . . . ?
C8B C9B C10B C5B -52.5(3) . . . . ?
C8B C9B C10B C25B 72.3(3) . . . . ?
C8B C9B C11B C12B 38.1(3) . . . . ?
C8B C9B C11B O11B -143.5(3) . . . . ?
C8B C14B C15B C16B -158.9(2) . . . . ?
C9B C8B C14B C13B 59.3(2) . . . . ?
C9B C8B C14B C15B -177.2(2) . . . . ?
C9B C8B C14B C27B -57.9(3) . . . . ?
C9B C11B C12B C13B -7.8(4) . . . . ?
C10B C1B C2B C3B -58.7(3) . . . . ?
C10B C5B C6B C7B -66.9(3) . . . . ?
C10B C9B C11B C12B 173.2(2) . . . . ?
C10B C9B C11B O11B -8.4(4) . . . . ?
C11B C9B C10B C1B 61.5(3) . . . . ?
C11B C9B C10B C5B 176.9(2) . . . . ?
C11B C9B C10B C25B -58.3(3) . . . . ?
C11B C12B C13B C14B 3.5(4) . . . . ?
C11B C12B C13B C18B 179.6(2) . . . . ?
C12B C13B C14B C8B -29.7(3) . . . . ?
C12B C13B C14B C15B -151.6(2) . . . . ?
C12B C13B C14B C27B 91.7(3) . . . . ?
C12B C13B C18B C17B 142.9(2) . . . . ?
C12B C13B C18B C19B -91.1(3) . . . . ?
C13B C14B C15B C16B -37.6(3) . . . . ?
C13B C18B C19B C20B 178.9(2) . . . . ?
C14B C8B C9B C10B 162.1(2) . . . . ?
C14B C8B C9B C11B -63.5(2) . . . . ?
C14B C13B C18B C17B -41.0(3) . . . . ?
C14B C13B C18B C19B 85.0(3) . . . . ?
C14B C15B C16B C17B 54.1(3) . . . . ?
C15B C16B C17B C18B -61.1(3) . . . . ?
C15B C16B C17B C22B 176.1(2) . . . . ?
C15B C16B C17B C28B 61.5(3) . . . . ?
C16B C17B C18B C13B 53.2(3) . . . . ?
C16B C17B C18B C19B -72.7(2) . . . . ?
C16B C17B C22B C21B 70.5(3) . . . . ?
C16B C17B C28B O28B 32.7(4) . . . . ?
C16B C17B C28B O29B -148.2(3) . . . . ?
C17B C18B C19B C20B -54.9(3) . . . . ?
C17B C28B O29B C31B -178.8(3) . . . . ?
C18B C13B C14B C8B 154.2(2) . . . . ?
C18B C13B C14B C15B 32.3(3) . . . . ?
C18B C13B C14B C27B -84.4(3) . . . . ?
C18B C17B C22B C21B -51.5(3) . . . . ?
C18B C17B C28B O28B 153.8(3) . . . . ?
C18B C17B C28B O29B -27.1(3) . . . . ?
C18B C19B C20B C21B 56.0(3) . . . . ?
C18B C19B C20B C29B 173.5(2) . . . . ?
C18B C19B C20B C30B -66.5(3) . . . . ?
C19B C20B C21B C22B -55.8(3) . . . . ?
C20B C21B C22B C17B 55.6(3) . . . . ?
C22B C17B C18B C13B 176.4(2) . . . . ?
C22B C17B C18B C19B 50.5(3) . . . . ?
C22B C17B C28B O28B -86.4(3) . . . . ?
C22B C17B C28B O29B 92.8(3) . . . . ?
C23B C4B C5B C6B -63.4(3) . . . . ?
C23B C4B C5B C10B 165.5(3) . . . . ?
C24B C4B C5B C6B 57.2(3) . . . . ?
C24B C4B C5B C10B -73.9(3) . . . . ?
C26B C8B C9B C10B -77.2(3) . . . . ?
C26B C8B C9B C11B 57.2(3) . . . . ?
C26B C8B C14B C13B -60.8(3) . . . . ?
C26B C8B C14B C15B 62.8(3) . . . . ?
C26B C8B C14B C27B -178.0(2) . . . . ?
C27B C14B C15B C16B 78.5(3) . . . . ?
C28B C17B C18B C13B -67.6(3) . . . . ?
C28B C17B C18B C19B 166.5(2) . . . . ?
C28B C17B C22B C21B -172.2(2) . . . . ?
C29B C20B C21B C22B -173.1(2) . . . . ?
C30B C20B C21B C22B 66.9(3) . . . . ?
C32B C31B O29B C28B -151.9(4) . . . . ?
O3B C3B C4B C5B 176.6(2) . . . . ?
O3B C3B C4B C23B 59.4(3) . . . . ?
O3B C3B C4B C24B -58.7(3) . . . . ?
O11B C11B C12B C13B 173.7(3) . . . . ?
O28B C28B O29B C31B 0.4(5) . . . . ?

_cod_database_fobs_code 2109011
