#------------------------------------------------------------------------------
#$Date: 2022-07-23 06:46:14 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276889 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/90/2109010.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_2109010
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         'C32 H52 O3'
_chemical_formula_sum            'C32 H52 O3'
_chemical_formula_weight         484.73
_chemical_name_common
;
ethyl 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
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                92.456(2)
_cell_angle_beta                 94.221(2)
_cell_angle_gamma                98.518(2)
_cell_formula_units_Z            2
_cell_length_a                   7.14840(10)
_cell_length_b                   13.3087(3)
_cell_length_c                   15.0523(3)
_cell_measurement_reflns_used    23217
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.2710
_cell_measurement_theta_min      2.8910
_cell_volume                     1410.28(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     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0193
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34437
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         2.948
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_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            yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 4330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10183
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0349
_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)+(0.0588P)²+0.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.776
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                10113
_reflns_number_total             10183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            rm5063sup1.cif
_cod_data_source_block           2_ethyl_OA
_cod_database_code               2109010
_publcif_datablock.id            {5376bf85-9e17-47ea-9ac5-6ed14502a055}
_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   0.899
_shelx_estimated_absorpt_t_min   0.773
_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
 1.5 with sigma of 0.01
 C28A-O29A = C28C-O29C
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O28A) = Uanis(O28C)
Uanis(O29A) = Uanis(O29C)
Uanis(C28A) = Uanis(C28C)
Uanis(C31A) = Uanis(C31C)
Uanis(C32A) = Uanis(C32C)
4. Others
 Sof(O28C)=Sof(C28C)=Sof(O29C)=Sof(C31C)=Sof(H31C)=Sof(H31D)=Sof(C32C)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(O28A)=Sof(C28A)=Sof(O29A)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3A(H3A), C5A(H5A), C9A(H9A), C18A(H18A), C3B(H3B), C5B(H5B), C9B(H9B),
 C18B(H18B)
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), C11B(H11C,H11D), 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 0.3949(3) 0.20312(15) 0.44486(12) 0.0229(4) Uani 1 1 d . . . . .
H1AA H 0.532277 0.225998 0.459771 0.027 Uiso 1 1 calc R . . . .
H1AB H 0.334228 0.193801 0.501568 0.027 Uiso 1 1 calc R . . . .
C2A C 0.3680(3) 0.10082(15) 0.39153(13) 0.0244(4) Uani 1 1 d . . . . .
H2AA H 0.440210 0.107882 0.337895 0.029 Uiso 1 1 calc R . . . .
H2AB H 0.418963 0.049694 0.428435 0.029 Uiso 1 1 calc R . . . .
C3A C 0.1594(3) 0.06417(14) 0.36318(12) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.090331 0.057134 0.418531 0.025 Uiso 1 1 calc R . . . .
C4A C 0.0680(3) 0.13838(14) 0.30519(12) 0.0213(4) Uani 1 1 d . . . . .
C5A C 0.1025(2) 0.24359(14) 0.35883(11) 0.0183(3) Uani 1 1 d . . . . .
H5A H 0.034299 0.230855 0.413872 0.022 Uiso 1 1 calc R . . . .
C6A C 0.0092(3) 0.32656(14) 0.31449(12) 0.0216(4) Uani 1 1 d . . . . .
H6AA H -0.118012 0.297181 0.286654 0.026 Uiso 1 1 calc R . . . .
H6AB H 0.086777 0.354956 0.267017 0.026 Uiso 1 1 calc R . . . .
C7A C -0.0093(3) 0.41133(14) 0.38383(12) 0.0209(4) Uani 1 1 d . . . . .
H7AA H -0.097141 0.383399 0.427642 0.025 Uiso 1 1 calc R . . . .
H7AB H -0.066178 0.465465 0.353519 0.025 Uiso 1 1 calc R . . . .
C8A C 0.1810(2) 0.45886(14) 0.43416(11) 0.0185(3) Uani 1 1 d . . . . .
C9A C 0.2942(2) 0.37438(14) 0.46535(12) 0.0191(3) Uani 1 1 d . . . . .
H9A H 0.219534 0.340250 0.512213 0.023 Uiso 1 1 calc R . . . .
C10A C 0.3106(2) 0.28627(14) 0.39439(12) 0.0191(3) Uani 1 1 d . . . . .
C11A C 0.4854(3) 0.42098(16) 0.51475(13) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.525519 0.371639 0.556882 0.031 Uiso 1 1 calc R . . . .
H11B H 0.581802 0.431694 0.470728 0.031 Uiso 1 1 calc R . . . .
C12A C 0.4824(3) 0.52040(16) 0.56571(13) 0.0254(4) Uani 1 1 d . . . . .
H12A H 0.596621 0.550639 0.598779 0.031 Uiso 1 1 calc R . . . .
C13A C 0.3344(3) 0.56957(14) 0.56861(11) 0.0203(4) Uani 1 1 d . . . . .
C14A C 0.1421(2) 0.52306(13) 0.52074(11) 0.0188(3) Uani 1 1 d . . . . .
C15A C 0.0145(3) 0.60327(15) 0.49408(12) 0.0246(4) Uani 1 1 d . . . . .
H15A H 0.047792 0.628152 0.435366 0.029 Uiso 1 1 calc R . . . .
H15B H -0.119391 0.569768 0.487138 0.029 Uiso 1 1 calc R . . . .
C16A C 0.0312(3) 0.69471(16) 0.56098(13) 0.0290(4) Uani 1 1 d . . . . .
H16A H -0.019503 0.671973 0.617443 0.035 Uiso 1 1 calc R . . . .
H16B H -0.045854 0.744852 0.536931 0.035 Uiso 1 1 calc R . . . .
C17A C 0.2380(3) 0.74545(15) 0.57974(12) 0.0287(4) Uani 1 1 d D . . . .
C18A C 0.3543(3) 0.66977(14) 0.62380(12) 0.0234(4) Uani 1 1 d . . . . .
H18A H 0.490926 0.701025 0.626851 0.028 Uiso 1 1 calc R . . . .
C19A C 0.3028(3) 0.65286(14) 0.72065(12) 0.0221(4) Uani 1 1 d . . . . .
H19A H 0.170888 0.617024 0.718985 0.027 Uiso 1 1 calc R . . . .
H19B H 0.387009 0.607988 0.748093 0.027 Uiso 1 1 calc R . . . .
C20A C 0.3199(3) 0.75125(15) 0.78022(12) 0.0256(4) Uani 1 1 d . . . . .
C21A C 0.2038(3) 0.82515(15) 0.73426(13) 0.0309(5) Uani 1 1 d . . . . .
H21A H 0.067303 0.796944 0.732537 0.037 Uiso 1 1 calc R . . . .
H21B H 0.223938 0.890557 0.770055 0.037 Uiso 1 1 calc R . . . .
C22A C 0.2559(4) 0.84510(16) 0.63930(14) 0.0360(5) Uani 1 1 d . . . . .
H22A H 0.387917 0.880892 0.641429 0.043 Uiso 1 1 calc R . . . .
H22B H 0.171529 0.890141 0.612266 0.043 Uiso 1 1 calc R . . . .
C23A C -0.1468(3) 0.10129(17) 0.29444(15) 0.0313(5) Uani 1 1 d . . . . .
H23A H -0.170775 0.030849 0.269665 0.047 Uiso 1 1 calc GR . . . .
H23B H -0.208016 0.144652 0.254017 0.047 Uiso 1 1 calc GR . . . .
H23C H -0.198677 0.104712 0.352789 0.047 Uiso 1 1 calc GR . . . .
C24A C 0.1394(3) 0.14169(16) 0.21119(12) 0.0284(4) Uani 1 1 d . . . . .
H24A H 0.278210 0.157700 0.216070 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.085470 0.194145 0.178436 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.100056 0.075345 0.179231 0.043 Uiso 1 1 calc GR . . . .
C25A C 0.4413(3) 0.31960(16) 0.32015(13) 0.0262(4) Uani 1 1 d . . . . .
H25A H 0.546257 0.371347 0.345017 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.368349 0.347988 0.272293 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.492278 0.260572 0.296104 0.039 Uiso 1 1 calc GR . . . .
C26A C 0.2937(3) 0.52941(15) 0.37083(12) 0.0264(4) Uani 1 1 d . . . . .
H26A H 0.298055 0.492354 0.313514 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.423258 0.551252 0.397694 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.231116 0.589215 0.361254 0.040 Uiso 1 1 calc GR . . . .
C27A C 0.0357(2) 0.45598(14) 0.58890(12) 0.0201(3) Uani 1 1 d . . . . .
H27A H 0.122880 0.415455 0.618719 0.030 Uiso 1 1 calc GR . . . .
H27B H -0.071382 0.410485 0.557500 0.030 Uiso 1 1 calc GR . . . .
H27C H -0.011587 0.499755 0.633408 0.030 Uiso 1 1 calc GR . . . .
C29A C 0.2357(3) 0.72521(17) 0.86823(13) 0.0325(5) Uani 1 1 d . . . . .
H29A H 0.247650 0.787074 0.907252 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.304130 0.675414 0.897392 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.101361 0.696440 0.856542 0.049 Uiso 1 1 calc GR . . . .
C30A C 0.5280(3) 0.79888(17) 0.80008(14) 0.0336(5) Uani 1 1 d . . . . .
H30A H 0.536037 0.859522 0.840297 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.582482 0.818095 0.744246 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.598806 0.749507 0.828420 0.050 Uiso 1 1 calc GR . . . .
O28A O 0.2497(5) 0.8215(4) 0.4381(3) 0.0387(9) Uani 0.608(3) 1 d . . P A 1
C28A C 0.3326(9) 0.7775(8) 0.4944(5) 0.0266(15) Uani 0.608(3) 1 d D . P A 1
O29A O 0.5083(6) 0.7560(3) 0.4852(3) 0.0294(8) Uani 0.608(3) 1 d D . P A 1
C31A C 0.6072(7) 0.7905(3) 0.4081(3) 0.0359(9) Uani 0.608(3) 1 d . . P A 1
H31A H 0.513423 0.795999 0.357412 0.043 Uiso 0.608(3) 1 calc R . P A 1
H31B H 0.688275 0.740219 0.390017 0.043 Uiso 0.608(3) 1 calc R . P A 1
C32A C 0.7271(6) 0.8917(3) 0.4300(3) 0.0375(7) Uani 0.608(3) 1 d . . P A 1
H32A H 0.645813 0.942179 0.444736 0.056 Uiso 0.608(3) 1 calc GR . P A 1
H32B H 0.796666 0.912631 0.378522 0.056 Uiso 0.608(3) 1 calc GR . P A 1
H32C H 0.817472 0.886531 0.481246 0.056 Uiso 0.608(3) 1 calc GR . P A 1
O28C O 0.1718(9) 0.8178(7) 0.4347(6) 0.0387(9) Uani 0.392(3) 1 d . . P A 2
C28C C 0.2792(17) 0.7873(14) 0.4887(9) 0.0266(15) Uani 0.392(3) 1 d D . P A 2
O29C O 0.4618(11) 0.7871(5) 0.4831(5) 0.0294(8) Uani 0.392(3) 1 d D . P A 2
C31C C 0.5347(10) 0.8257(6) 0.4004(4) 0.0359(9) Uani 0.392(3) 1 d . . P A 2
H31C H 0.482391 0.778935 0.348707 0.043 Uiso 0.392(3) 1 calc R . P A 2
H31D H 0.499258 0.893696 0.390114 0.043 Uiso 0.392(3) 1 calc R . P A 2
C32C C 0.7409(9) 0.8319(5) 0.4126(4) 0.0375(7) Uani 0.392(3) 1 d . . P A 2
H32D H 0.790376 0.879035 0.463630 0.056 Uiso 0.392(3) 1 calc GR . P A 2
H32E H 0.797184 0.856621 0.358703 0.056 Uiso 0.392(3) 1 calc GR . P A 2
H32F H 0.773364 0.764342 0.423734 0.056 Uiso 0.392(3) 1 calc GR . P A 2
O3A O 0.1349(2) -0.03414(10) 0.31732(9) 0.0251(3) Uani 1 1 d . . . . .
H3AA H 0.168774 -0.076818 0.352280 0.030 Uiso 1 1 calc R . . . .
C1B C 1.1413(3) 0.60104(16) 1.10913(13) 0.0263(4) Uani 1 1 d . . . . .
H1BA H 1.190226 0.547225 1.143346 0.032 Uiso 1 1 calc R . . . .
H1BB H 1.200020 0.603354 1.051574 0.032 Uiso 1 1 calc R . . . .
C2B C 1.2009(3) 0.70371(17) 1.16128(13) 0.0290(4) Uani 1 1 d . . . . .
H2BA H 1.150798 0.700436 1.220852 0.035 Uiso 1 1 calc R . . . .
H2BB H 1.341059 0.718639 1.169863 0.035 Uiso 1 1 calc R . . . .
C3B C 1.1258(3) 0.78777(15) 1.11147(13) 0.0280(4) Uani 1 1 d . . . . .
H3B H 1.170253 0.782480 1.050220 0.034 Uiso 1 1 calc R . . . .
C4B C 0.9074(3) 0.77213(15) 1.09825(13) 0.0273(4) Uani 1 1 d . . . . .
C5B C 0.8424(3) 0.66481(14) 1.05089(12) 0.0217(4) Uani 1 1 d . . . . .
H5B H 0.892979 0.670296 0.990798 0.026 Uiso 1 1 calc R . . . .
C6B C 0.6272(3) 0.63677(15) 1.03091(14) 0.0260(4) Uani 1 1 d . . . . .
H6BA H 0.572714 0.697533 1.012387 0.031 Uiso 1 1 calc R . . . .
H6BB H 0.568873 0.613196 1.085446 0.031 Uiso 1 1 calc R . . . .
C7B C 0.5826(3) 0.55236(15) 0.95632(13) 0.0245(4) Uani 1 1 d . . . . .
H7BA H 0.623928 0.580626 0.899953 0.029 Uiso 1 1 calc R . . . .
H7BB H 0.443371 0.531406 0.948232 0.029 Uiso 1 1 calc R . . . .
C8B C 0.6768(2) 0.45732(14) 0.97304(12) 0.0186(3) Uani 1 1 d . . . . .
C9B C 0.8851(2) 0.48636(14) 1.01430(11) 0.0190(3) Uani 1 1 d . . . . .
H9B H 0.957422 0.514777 0.964329 0.023 Uiso 1 1 calc R . . . .
C10B C 0.9237(2) 0.57275(14) 1.09065(12) 0.0195(4) Uani 1 1 d . . . . .
C11B C 0.9680(3) 0.38985(16) 1.03635(13) 0.0268(4) Uani 1 1 d . . . . .
H11C H 1.108214 0.406016 1.041641 0.032 Uiso 1 1 calc R . . . .
H11D H 0.927904 0.367960 1.094970 0.032 Uiso 1 1 calc R . . . .
C12B C 0.9083(3) 0.30296(15) 0.96783(12) 0.0220(4) Uani 1 1 d . . . . .
H12B H 0.966529 0.243747 0.974553 0.026 Uiso 1 1 calc R . . . .
C13B C 0.7806(2) 0.30221(13) 0.89856(11) 0.0177(3) Uani 1 1 d . . . . .
C14B C 0.6845(2) 0.39541(14) 0.88082(12) 0.0182(3) Uani 1 1 d . . . . .
C15B C 0.4805(3) 0.36646(14) 0.83457(13) 0.0224(4) Uani 1 1 d . . . . .
H15C H 0.391274 0.349551 0.880892 0.027 Uiso 1 1 calc R . . . .
H15D H 0.444406 0.426482 0.804812 0.027 Uiso 1 1 calc R . . . .
C16B C 0.4578(2) 0.27654(14) 0.76539(12) 0.0210(4) Uani 1 1 d . . . . .
H16C H 0.322161 0.258714 0.743986 0.025 Uiso 1 1 calc R . . . .
H16D H 0.529130 0.297549 0.713615 0.025 Uiso 1 1 calc R . . . .
C17B C 0.5283(2) 0.18233(13) 0.80215(11) 0.0178(3) Uani 1 1 d . . . . .
C18B C 0.7423(2) 0.20862(13) 0.83379(11) 0.0175(3) Uani 1 1 d . . . . .
H18B H 0.777246 0.149946 0.867324 0.021 Uiso 1 1 calc R . . . .
C19B C 0.8666(2) 0.21949(14) 0.75401(12) 0.0199(3) Uani 1 1 d . . . . .
H19C H 0.840768 0.279931 0.721811 0.024 Uiso 1 1 calc R . . . .
H19D H 1.001777 0.231557 0.777050 0.024 Uiso 1 1 calc R . . . .
C20B C 0.8331(3) 0.12592(14) 0.68753(12) 0.0214(4) Uani 1 1 d . . . . .
C21B C 0.6216(3) 0.10637(15) 0.65482(12) 0.0231(4) Uani 1 1 d . . . . .
H21C H 0.590586 0.164510 0.620683 0.028 Uiso 1 1 calc R . . . .
H21D H 0.596565 0.044723 0.613985 0.028 Uiso 1 1 calc R . . . .
C22B C 0.4929(2) 0.09204(14) 0.73129(12) 0.0205(4) Uani 1 1 d . . . . .
H22C H 0.513134 0.028978 0.760733 0.025 Uiso 1 1 calc R . . . .
H22D H 0.358970 0.083313 0.706530 0.025 Uiso 1 1 calc R . . . .
C23B C 0.8526(4) 0.85300(18) 1.03610(19) 0.0465(6) Uani 1 1 d . . . . .
H23D H 0.914600 0.920423 1.059784 0.070 Uiso 1 1 calc GR . . . .
H23E H 0.714582 0.850906 1.032133 0.070 Uiso 1 1 calc GR . . . .
H23F H 0.893439 0.839417 0.976599 0.070 Uiso 1 1 calc GR . . . .
C24B C 0.8196(3) 0.78723(17) 1.18726(16) 0.0342(5) Uani 1 1 d . . . . .
H24D H 0.867746 0.742653 1.230805 0.051 Uiso 1 1 calc GR . . . .
H24E H 0.681195 0.770356 1.177987 0.051 Uiso 1 1 calc GR . . . .
H24F H 0.854052 0.858290 1.209688 0.051 Uiso 1 1 calc GR . . . .
C25B C 0.8439(3) 0.54068(15) 1.17934(12) 0.0262(4) Uani 1 1 d . . . . .
H25D H 0.861972 0.470328 1.189237 0.039 Uiso 1 1 calc GR . . . .
H25E H 0.708241 0.545668 1.176620 0.039 Uiso 1 1 calc GR . . . .
H25F H 0.910870 0.585673 1.228516 0.039 Uiso 1 1 calc GR . . . .
C26B C 0.5568(3) 0.39100(15) 1.03646(13) 0.0255(4) Uani 1 1 d . . . . .
H26D H 0.538833 0.432598 1.089564 0.038 Uiso 1 1 calc GR . . . .
H26E H 0.622763 0.334628 1.054299 0.038 Uiso 1 1 calc GR . . . .
H26F H 0.432959 0.363773 1.005675 0.038 Uiso 1 1 calc GR . . . .
C27B C 0.8034(3) 0.45927(15) 0.81417(12) 0.0241(4) Uani 1 1 d . . . . .
H27D H 0.938914 0.460893 0.831032 0.036 Uiso 1 1 calc GR . . . .
H27E H 0.773543 0.528828 0.815960 0.036 Uiso 1 1 calc GR . . . .
H27F H 0.772426 0.428197 0.753665 0.036 Uiso 1 1 calc GR . . . .
C28B C 0.4120(2) 0.14505(14) 0.87937(12) 0.0214(4) Uani 1 1 d . . . . .
C29B C 0.9492(3) 0.15040(17) 0.60713(14) 0.0316(5) Uani 1 1 d . . . . .
H29D H 1.084374 0.165371 0.627304 0.047 Uiso 1 1 calc GR . . . .
H29E H 0.909607 0.209655 0.578841 0.047 Uiso 1 1 calc GR . . . .
H29F H 0.927607 0.091792 0.563975 0.047 Uiso 1 1 calc GR . . . .
C30B C 0.8948(3) 0.03250(15) 0.73007(14) 0.0264(4) Uani 1 1 d . . . . .
H30D H 0.872515 -0.025366 0.686135 0.040 Uiso 1 1 calc GR . . . .
H30E H 0.821271 0.016011 0.781353 0.040 Uiso 1 1 calc GR . . . .
H30F H 1.030167 0.047009 0.749981 0.040 Uiso 1 1 calc GR . . . .
C31B C 0.4088(4) 0.0399(3) 1.00482(18) 0.0548(8) Uani 1 1 d . . . . .
H31E H 0.382378 -0.035323 0.997635 0.066 Uiso 1 1 calc R . . . .
H31F H 0.287165 0.065669 1.010790 0.066 Uiso 1 1 calc R . . . .
C32B C 0.5398(4) 0.0715(2) 1.08554(16) 0.0407(5) Uani 1 1 d . . . . .
H32G H 0.664417 0.052345 1.076411 0.061 Uiso 1 1 calc GR . . . .
H32H H 0.488688 0.037702 1.137066 0.061 Uiso 1 1 calc GR . . . .
H32I H 0.552667 0.145446 1.096453 0.061 Uiso 1 1 calc GR . . . .
O28B O 0.2598(2) 0.16546(15) 0.89285(13) 0.0451(4) Uani 1 1 d . . . . .
O29B O 0.4973(2) 0.08105(17) 0.92746(12) 0.0506(5) Uani 1 1 d . . . . .
O3B O 1.2085(2) 0.88643(11) 1.14777(10) 0.0359(4) Uani 1 1 d . . . . .
H3BA H 1.172395 0.895612 1.198959 0.043 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 113.10(15) . . ?
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 111.21(15) . . ?
C3A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
C2A C3A H3A 107.7 . . ?
C2A C3A C4A 113.23(15) . . ?
C4A C3A H3A 107.7 . . ?
O3A C3A C2A 110.71(14) . . ?
O3A C3A H3A 107.7 . . ?
O3A C3A C4A 109.71(14) . . ?
C3A C4A C5A 106.72(14) . . ?
C3A C4A C23A 107.71(16) . . ?
C3A C4A C24A 112.47(15) . . ?
C23A C4A C5A 108.02(15) . . ?
C23A C4A C24A 107.55(16) . . ?
C24A C4A C5A 114.12(15) . . ?
C4A C5A H5A 104.4 . . ?
C6A C5A C4A 114.64(14) . . ?
C6A C5A H5A 104.4 . . ?
C6A C5A C10A 110.16(14) . . ?
C10A C5A C4A 117.25(14) . . ?
C10A C5A H5A 104.4 . . ?
C5A C6A H6AA 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
C5A C6A C7A 109.99(14) . . ?
H6AA C6A H6AB 108.2 . . ?
C7A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C6A C7A H7AA 108.8 . . ?
C6A C7A H7AB 108.8 . . ?
C6A C7A C8A 113.66(15) . . ?
H7AA C7A H7AB 107.7 . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
C7A C8A C9A 110.29(14) . . ?
C7A C8A C14A 109.65(14) . . ?
C7A C8A C26A 108.26(14) . . ?
C9A C8A C14A 107.59(13) . . ?
C9A C8A C26A 111.11(15) . . ?
C26A C8A C14A 109.94(14) . . ?
C8A C9A H9A 104.8 . . ?
C8A C9A C10A 116.89(14) . . ?
C10A C9A H9A 104.8 . . ?
C11A C9A C8A 110.74(15) . . ?
C11A C9A H9A 104.8 . . ?
C11A C9A C10A 113.55(14) . . ?
C1A C10A C5A 108.67(14) . . ?
C1A C10A C9A 107.01(14) . . ?
C1A C10A C25A 107.94(15) . . ?
C5A C10A C9A 105.35(13) . . ?
C25A C10A C5A 113.74(14) . . ?
C25A C10A C9A 113.84(15) . . ?
C9A C11A H11A 108.7 . . ?
C9A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A C9A 114.41(16) . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C11A C12A H12A 117.1 . . ?
C13A C12A C11A 125.83(17) . . ?
C13A C12A H12A 117.1 . . ?
C12A C13A C14A 120.19(16) . . ?
C12A C13A C18A 119.41(16) . . ?
C18A C13A C14A 120.32(16) . . ?
C13A C14A C8A 108.09(14) . . ?
C13A C14A C15A 113.52(15) . . ?
C13A C14A C27A 106.32(14) . . ?
C15A C14A C8A 109.81(14) . . ?
C15A C14A C27A 106.54(15) . . ?
C27A C14A C8A 112.60(14) . . ?
C14A C15A H15A 108.7 . . ?
C14A C15A H15B 108.7 . . ?
H15A C15A H15B 107.6 . . ?
C16A C15A C14A 114.31(15) . . ?
C16A C15A H15A 108.7 . . ?
C16A C15A H15B 108.7 . . ?
C15A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
C15A C16A C17A 111.22(17) . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A H16A 109.4 . . ?
C17A C16A H16B 109.4 . . ?
C16A C17A C18A 109.24(15) . . ?
C16A C17A C22A 112.03(18) . . ?
C16A C17A C28A 113.0(4) . . ?
C16A C17A C28C 101.0(6) . . ?
C18A C17A C22A 110.56(17) . . ?
C18A C17A C28A 107.0(3) . . ?
C28A C17A C22A 104.9(5) . . ?
C28C C17A C18A 122.1(5) . . ?
C28C C17A C22A 101.4(7) . . ?
C13A C18A C17A 111.95(15) . . ?
C13A C18A H18A 107.3 . . ?
C13A C18A C19A 111.61(14) . . ?
C17A C18A H18A 107.3 . . ?
C17A C18A C19A 111.12(16) . . ?
C19A C18A H18A 107.3 . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A C18A 114.33(15) . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C21A C20A C19A 109.09(16) . . ?
C29A C20A C19A 108.62(15) . . ?
C29A C20A C21A 108.14(17) . . ?
C29A C20A C30A 108.69(17) . . ?
C30A C20A C19A 110.80(16) . . ?
C30A C20A C21A 111.42(17) . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 113.11(18) . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C17A C22A H22A 109.1 . . ?
C17A C22A H22B 109.1 . . ?
C21A C22A C17A 112.30(16) . . ?
C21A C22A H22A 109.1 . . ?
C21A C22A H22B 109.1 . . ?
H22A C22A H22B 107.9 . . ?
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 . . ?
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 . . ?
O28A C28A C17A 120.4(4) . . ?
O28A C28A O29A 121.8(6) . . ?
O29A C28A C17A 117.8(4) . . ?
C28A O29A C31A 119.4(4) . . ?
O29A C31A H31A 109.6 . . ?
O29A C31A H31B 109.6 . . ?
O29A C31A C32A 110.3(3) . . ?
H31A C31A H31B 108.1 . . ?
C32A C31A H31A 109.6 . . ?
C32A C31A H31B 109.6 . . ?
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 . . ?
O28C C28C C17A 128.3(9) . . ?
O28C C28C O29C 126.5(10) . . ?
O29C C28C C17A 105.2(8) . . ?
C28C O29C C31C 114.8(7) . . ?
O29C C31C H31C 110.5 . . ?
O29C C31C H31D 110.5 . . ?
H31C C31C H31D 108.7 . . ?
C32C C31C O29C 106.0(6) . . ?
C32C C31C H31C 110.5 . . ?
C32C C31C H31D 110.5 . . ?
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 . . ?
C3A O3A H3AA 109.5 . . ?
H1BA C1B H1BB 107.8 . . ?
C2B C1B H1BA 109.0 . . ?
C2B C1B H1BB 109.0 . . ?
C2B C1B C10B 113.08(16) . . ?
C10B C1B H1BA 109.0 . . ?
C10B C1B H1BB 109.0 . . ?
C1B C2B H2BA 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.1 . . ?
C3B C2B C1B 110.43(16) . . ?
C3B C2B H2BA 109.6 . . ?
C3B C2B H2BB 109.6 . . ?
C2B C3B H3B 105.6 . . ?
C2B C3B C4B 112.83(16) . . ?
C4B C3B H3B 105.6 . . ?
O3B C3B C2B 112.30(17) . . ?
O3B C3B H3B 105.6 . . ?
O3B C3B C4B 114.03(17) . . ?
C3B C4B C5B 107.24(16) . . ?
C23B C4B C3B 107.22(18) . . ?
C23B C4B C5B 108.92(16) . . ?
C23B C4B C24B 108.3(2) . . ?
C24B C4B C3B 111.18(16) . . ?
C24B C4B C5B 113.81(16) . . ?
C4B C5B H5B 104.4 . . ?
C6B C5B C4B 114.47(16) . . ?
C6B C5B H5B 104.4 . . ?
C6B C5B C10B 109.35(15) . . ?
C10B C5B C4B 118.09(15) . . ?
C10B C5B H5B 104.4 . . ?
C5B C6B H6BA 109.6 . . ?
C5B C6B H6BB 109.6 . . ?
C5B C6B C7B 110.07(15) . . ?
H6BA C6B H6BB 108.2 . . ?
C7B C6B H6BA 109.6 . . ?
C7B C6B H6BB 109.6 . . ?
C6B C7B H7BA 108.6 . . ?
C6B C7B H7BB 108.6 . . ?
C6B C7B C8B 114.72(16) . . ?
H7BA C7B H7BB 107.6 . . ?
C8B C7B H7BA 108.6 . . ?
C8B C7B H7BB 108.6 . . ?
C7B C8B C9B 111.57(14) . . ?
C7B C8B C14B 109.63(14) . . ?
C7B C8B C26B 108.00(15) . . ?
C9B C8B C14B 107.03(13) . . ?
C26B C8B C9B 110.38(15) . . ?
C26B C8B C14B 110.25(14) . . ?
C8B C9B H9B 104.8 . . ?
C8B C9B C10B 117.06(14) . . ?
C10B C9B H9B 104.8 . . ?
C11B C9B C8B 109.78(14) . . ?
C11B C9B H9B 104.8 . . ?
C11B C9B C10B 114.32(15) . . ?
C1B C10B C5B 109.01(15) . . ?
C1B C10B C9B 107.57(14) . . ?
C5B C10B C9B 105.18(14) . . ?
C25B C10B C1B 107.17(15) . . ?
C25B C10B C5B 113.91(15) . . ?
C25B C10B C9B 113.79(14) . . ?
C9B C11B H11C 108.8 . . ?
C9B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B C9B 113.65(15) . . ?
C12B C11B H11C 108.8 . . ?
C12B C11B H11D 108.8 . . ?
C11B C12B H12B 117.3 . . ?
C13B C12B C11B 125.47(18) . . ?
C13B C12B H12B 117.3 . . ?
C12B C13B C14B 120.85(16) . . ?
C12B C13B C18B 118.37(16) . . ?
C18B C13B C14B 120.66(15) . . ?
C13B C14B C8B 108.88(14) . . ?
C13B C14B C15B 112.43(14) . . ?
C13B C14B C27B 107.00(14) . . ?
C15B C14B C8B 109.71(14) . . ?
C15B C14B C27B 106.55(15) . . ?
C27B C14B C8B 112.27(14) . . ?
C14B C15B H15C 108.7 . . ?
C14B C15B H15D 108.7 . . ?
H15C C15B H15D 107.6 . . ?
C16B C15B C14B 114.29(15) . . ?
C16B C15B H15C 108.7 . . ?
C16B C15B H15D 108.7 . . ?
C15B C16B H16C 109.0 . . ?
C15B C16B H16D 109.0 . . ?
H16C C16B H16D 107.8 . . ?
C17B C16B C15B 113.08(15) . . ?
C17B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C16B C17B C18B 109.46(14) . . ?
C16B C17B C22B 111.08(14) . . ?
C16B C17B C28B 109.77(15) . . ?
C22B C17B C18B 110.93(14) . . ?
C28B C17B C18B 110.77(14) . . ?
C28B C17B C22B 104.75(13) . . ?
C13B C18B C17B 111.34(14) . . ?
C13B C18B H18B 107.1 . . ?
C13B C18B C19B 112.40(14) . . ?
C17B C18B H18B 107.1 . . ?
C19B C18B C17B 111.48(13) . . ?
C19B C18B H18B 107.1 . . ?
C18B C19B H19C 108.8 . . ?
C18B C19B H19D 108.8 . . ?
H19C C19B H19D 107.7 . . ?
C20B C19B C18B 113.87(14) . . ?
C20B C19B H19C 108.8 . . ?
C20B C19B H19D 108.8 . . ?
C21B C20B C19B 108.03(14) . . ?
C21B C20B C29B 108.52(15) . . ?
C29B C20B C19B 108.71(15) . . ?
C30B C20B C19B 111.48(15) . . ?
C30B C20B C21B 111.27(15) . . ?
C30B C20B C29B 108.75(16) . . ?
C20B C21B H21C 109.1 . . ?
C20B C21B H21D 109.1 . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B C20B 112.55(14) . . ?
C22B C21B H21C 109.1 . . ?
C22B C21B H21D 109.1 . . ?
C17B C22B H22C 108.9 . . ?
C17B C22B H22D 108.9 . . ?
C21B C22B C17B 113.32(14) . . ?
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 125.31(19) . . ?
O28B C28B O29B 123.10(18) . . ?
O29B C28B C17B 111.47(15) . . ?
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 108.3 . . ?
C32B C31B H31E 110.0 . . ?
C32B C31B H31F 110.0 . . ?
O29B C31B H31E 110.0 . . ?
O29B C31B H31F 110.0 . . ?
O29B C31B C32B 108.67(19) . . ?
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 . . ?
C28B O29B C31B 118.92(19) . . ?
C3B O3B H3BA 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 H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.530(2) . ?
C1A C10A 1.539(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.522(2) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.531(3) . ?
C3A O3A 1.434(2) . ?
C4A C5A 1.564(2) . ?
C4A C23A 1.536(3) . ?
C4A C24A 1.539(2) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.525(3) . ?
C5A C10A 1.558(2) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.531(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.542(2) . ?
C8A C9A 1.549(3) . ?
C8A C14A 1.592(2) . ?
C8A C26A 1.551(2) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.575(2) . ?
C9A C11A 1.538(2) . ?
C10A C25A 1.547(2) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.505(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.326(3) . ?
C13A C14A 1.535(2) . ?
C13A C18A 1.523(2) . ?
C14A C15A 1.551(3) . ?
C14A C27A 1.556(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.531(2) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.532(3) . ?
C17A C18A 1.540(3) . ?
C17A C22A 1.552(3) . ?
C17A C28A 1.542(7) . ?
C17A C28C 1.534(11) . ?
C18A H18A 1.0000 . ?
C18A C19A 1.547(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.539(2) . ?
C20A C21A 1.533(3) . ?
C20A C29A 1.527(3) . ?
C20A C30A 1.531(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.528(3) . ?
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 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
O28A C28A 1.217(8) . ?
C28A O29A 1.345(6) . ?
O29A C31A 1.459(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.495(6) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
O28C C28C 1.201(14) . ?
C28C O29C 1.314(9) . ?
O29C C31C 1.468(10) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C31C C32C 1.462(9) . ?
C32C H32D 0.9800 . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
O3A H3AA 0.8400 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.533(3) . ?
C1B C10B 1.546(2) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.514(3) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.541(3) . ?
C3B O3B 1.426(2) . ?
C4B C5B 1.559(2) . ?
C4B C23B 1.531(3) . ?
C4B C24B 1.539(3) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.533(3) . ?
C5B C10B 1.556(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.535(2) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.540(3) . ?
C8B C9B 1.557(2) . ?
C8B C14B 1.592(2) . ?
C8B C26B 1.547(2) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.570(2) . ?
C9B C11B 1.531(3) . ?
C10B C25B 1.542(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.507(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.333(3) . ?
C13B C14B 1.528(3) . ?
C13B C18B 1.527(2) . ?
C14B C15B 1.556(2) . ?
C14B C27B 1.561(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.534(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.529(3) . ?
C17B C18B 1.552(2) . ?
C17B C22B 1.551(2) . ?
C17B C28B 1.536(2) . ?
C18B H18B 1.0000 . ?
C18B C19B 1.545(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.542(2) . ?
C20B C21B 1.536(2) . ?
C20B C29B 1.537(2) . ?
C20B C30B 1.529(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.526(2) . ?
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 1.189(2) . ?
C28B O29B 1.328(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 1.484(4) . ?
C31B O29B 1.455(2) . ?
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 59.3(2) . . . . ?
C1A C2A C3A O3A -176.99(15) . . . . ?
C2A C1A C10A C5A 50.34(19) . . . . ?
C2A C1A C10A C9A 163.64(14) . . . . ?
C2A C1A C10A C25A -73.45(18) . . . . ?
C2A C3A C4A C5A -55.07(18) . . . . ?
C2A C3A C4A C23A -170.86(14) . . . . ?
C2A C3A C4A C24A 70.81(18) . . . . ?
C3A C4A C5A C6A -175.93(14) . . . . ?
C3A C4A C5A C10A 52.57(19) . . . . ?
C4A C5A C6A C7A 160.07(15) . . . . ?
C4A C5A C10A C1A -50.77(19) . . . . ?
C4A C5A C10A C9A -165.16(15) . . . . ?
C4A C5A C10A C25A 69.5(2) . . . . ?
C5A C6A C7A C8A 56.7(2) . . . . ?
C6A C5A C10A C1A 175.71(14) . . . . ?
C6A C5A C10A C9A 61.31(17) . . . . ?
C6A C5A C10A C25A -64.04(19) . . . . ?
C6A C7A C8A C9A -46.47(19) . . . . ?
C6A C7A C8A C14A -164.77(15) . . . . ?
C6A C7A C8A C26A 75.3(2) . . . . ?
C7A C8A C9A C10A 47.22(19) . . . . ?
C7A C8A C9A C11A 179.36(14) . . . . ?
C7A C8A C14A C13A -179.66(15) . . . . ?
C7A C8A C14A C15A -55.34(18) . . . . ?
C7A C8A C14A C27A 63.20(19) . . . . ?
C8A C9A C10A C1A -169.67(14) . . . . ?
C8A C9A C10A C5A -54.12(18) . . . . ?
C8A C9A C10A C25A 71.17(19) . . . . ?
C8A C9A C11A C12A 32.0(2) . . . . ?
C8A C14A C15A C16A -156.64(16) . . . . ?
C9A C8A C14A C13A 60.37(17) . . . . ?
C9A C8A C14A C15A -175.30(14) . . . . ?
C9A C8A C14A C27A -56.77(18) . . . . ?
C9A C11A C12A C13A -2.0(3) . . . . ?
C10A C1A C2A C3A -56.2(2) . . . . ?
C10A C5A C6A C7A -65.11(18) . . . . ?
C10A C9A C11A C12A 165.82(17) . . . . ?
C11A C9A C10A C1A 59.48(19) . . . . ?
C11A C9A C10A C5A 175.03(15) . . . . ?
C11A C9A C10A C25A -59.7(2) . . . . ?
C11A C12A C13A C14A 3.0(3) . . . . ?
C11A C12A C13A C18A 179.82(18) . . . . ?
C12A C13A C14A C8A -32.4(2) . . . . ?
C12A C13A C14A C15A -154.45(17) . . . . ?
C12A C13A C14A C27A 88.7(2) . . . . ?
C12A C13A C18A C17A 144.42(18) . . . . ?
C12A C13A C18A C19A -90.3(2) . . . . ?
C13A C14A C15A C16A -35.5(2) . . . . ?
C13A C18A C19A C20A -179.97(17) . . . . ?
C14A C8A C9A C10A 166.78(14) . . . . ?
C14A C8A C9A C11A -61.08(17) . . . . ?
C14A C13A C18A C17A -38.8(2) . . . . ?
C14A C13A C18A C19A 86.5(2) . . . . ?
C14A C15A C16A C17A 54.4(2) . . . . ?
C15A C16A C17A C18A -63.4(2) . . . . ?
C15A C16A C17A C22A 173.78(16) . . . . ?
C15A C16A C17A C28A 55.6(4) . . . . ?
C15A C16A C17A C28C 66.5(7) . . . . ?
C16A C17A C18A C13A 54.27(19) . . . . ?
C16A C17A C18A C19A -71.27(18) . . . . ?
C16A C17A C22A C21A 68.1(2) . . . . ?
C16A C17A C28A O28A 45.7(11) . . . . ?
C16A C17A C28A O29A -134.8(7) . . . . ?
C16A C17A C28C O28C 32(2) . . . . ?
C16A C17A C28C O29C -150.3(11) . . . . ?
C17A C18A C19A C20A -54.2(2) . . . . ?
C17A C28A O29A C31A -176.3(6) . . . . ?
C17A C28C O29C C31C -179.4(7) . . . . ?
C18A C13A C14A C8A 150.86(15) . . . . ?
C18A C13A C14A C15A 28.8(2) . . . . ?
C18A C13A C14A C27A -88.02(19) . . . . ?
C18A C17A C22A C21A -54.0(3) . . . . ?
C18A C17A C28A O28A 165.9(8) . . . . ?
C18A C17A C28A O29A -14.6(9) . . . . ?
C18A C17A C28C O28C 153.6(15) . . . . ?
C18A C17A C28C O29C -29.1(16) . . . . ?
C18A C19A C20A C21A 53.5(2) . . . . ?
C18A C19A C20A C29A 171.13(18) . . . . ?
C18A C19A C20A C30A -69.5(2) . . . . ?
C19A C20A C21A C22A -53.7(2) . . . . ?
C20A C21A C22A C17A 55.8(3) . . . . ?
C22A C17A C18A C13A 178.00(16) . . . . ?
C22A C17A C18A C19A 52.5(2) . . . . ?
C22A C17A C28A O28A -76.6(10) . . . . ?
C22A C17A C28A O29A 102.9(8) . . . . ?
C22A C17A C28C O28C -83(2) . . . . ?
C22A C17A C28C O29C 94.2(12) . . . . ?
C23A C4A C5A C6A -60.3(2) . . . . ?
C23A C4A C5A C10A 168.15(16) . . . . ?
C24A C4A C5A C6A 59.2(2) . . . . ?
C24A C4A C5A C10A -72.3(2) . . . . ?
C26A C8A C9A C10A -72.83(18) . . . . ?
C26A C8A C9A C11A 59.31(18) . . . . ?
C26A C8A C14A C13A -60.75(19) . . . . ?
C26A C8A C14A C15A 63.57(18) . . . . ?
C26A C8A C14A C27A -177.89(16) . . . . ?
C27A C14A C15A C16A 81.14(19) . . . . ?
C29A C20A C21A C22A -171.70(17) . . . . ?
C30A C20A C21A C22A 68.9(2) . . . . ?
O28A C28A O29A C31A 3.1(13) . . . . ?
C28A C17A C18A C13A -68.3(5) . . . . ?
C28A C17A C18A C19A 166.1(4) . . . . ?
C28A C17A C22A C21A -169.0(3) . . . . ?
C28A O29A C31A C32A 92.8(7) . . . . ?
O28C C28C O29C C31C -2(2) . . . . ?
C28C C17A C18A C13A -63.0(9) . . . . ?
C28C C17A C18A C19A 171.5(9) . . . . ?
C28C C17A C22A C21A 175.0(5) . . . . ?
C28C O29C C31C C32C 172.6(11) . . . . ?
O3A C3A C4A C5A -179.30(14) . . . . ?
O3A C3A C4A C23A 64.91(17) . . . . ?
O3A C3A C4A C24A -53.42(19) . . . . ?
C1B C2B C3B C4B 61.3(2) . . . . ?
C1B C2B C3B O3B -168.20(15) . . . . ?
C2B C1B C10B C5B 49.5(2) . . . . ?
C2B C1B C10B C9B 163.04(17) . . . . ?
C2B C1B C10B C25B -74.2(2) . . . . ?
C2B C3B C4B C5B -55.1(2) . . . . ?
C2B C3B C4B C23B -171.99(16) . . . . ?
C2B C3B C4B C24B 69.9(2) . . . . ?
C3B C4B C5B C6B -179.09(16) . . . . ?
C3B C4B C5B C10B 50.0(2) . . . . ?
C4B C5B C6B C7B 158.93(17) . . . . ?
C4B C5B C10B C1B -47.7(2) . . . . ?
C4B C5B C10B C9B -162.80(15) . . . . ?
C4B C5B C10B C25B 71.9(2) . . . . ?
C5B C6B C7B C8B 53.5(2) . . . . ?
C6B C5B C10B C1B 179.06(14) . . . . ?
C6B C5B C10B C9B 63.96(17) . . . . ?
C6B C5B C10B C25B -61.32(19) . . . . ?
C6B C7B C8B C9B -41.1(2) . . . . ?
C6B C7B C8B C14B -159.47(15) . . . . ?
C6B C7B C8B C26B 80.38(19) . . . . ?
C7B C8B C9B C10B 43.2(2) . . . . ?
C7B C8B C9B C11B 175.71(15) . . . . ?
C7B C8B C14B C13B 179.29(14) . . . . ?
C7B C8B C14B C15B -57.29(18) . . . . ?
C7B C8B C14B C27B 60.99(19) . . . . ?
C8B C9B C10B C1B -170.23(16) . . . . ?
C8B C9B C10B C5B -54.14(19) . . . . ?
C8B C9B C10B C25B 71.2(2) . . . . ?
C8B C9B C11B C12B 38.5(2) . . . . ?
C8B C14B C15B C16B -158.73(15) . . . . ?
C9B C8B C14B C13B 58.13(17) . . . . ?
C9B C8B C14B C15B -178.45(15) . . . . ?
C9B C8B C14B C27B -60.17(19) . . . . ?
C9B C11B C12B C13B -6.9(3) . . . . ?
C10B C1B C2B C3B -57.8(2) . . . . ?
C10B C5B C6B C7B -66.0(2) . . . . ?
C10B C9B C11B C12B 172.41(15) . . . . ?
C11B C9B C10B C1B 59.4(2) . . . . ?
C11B C9B C10B C5B 175.49(15) . . . . ?
C11B C9B C10B C25B -59.2(2) . . . . ?
C11B C12B C13B C14B 2.0(3) . . . . ?
C11B C12B C13B C18B 177.95(17) . . . . ?
C12B C13B C14B C8B -28.2(2) . . . . ?
C12B C13B C14B C15B -149.97(17) . . . . ?
C12B C13B C14B C27B 93.39(19) . . . . ?
C12B C13B C18B C17B 141.34(16) . . . . ?
C12B C13B C18B C19B -92.8(2) . . . . ?
C13B C14B C15B C16B -37.4(2) . . . . ?
C13B C18B C19B C20B 179.48(15) . . . . ?
C14B C8B C9B C10B 163.17(15) . . . . ?
C14B C8B C9B C11B -64.37(18) . . . . ?
C14B C13B C18B C17B -42.7(2) . . . . ?
C14B C13B C18B C19B 83.20(19) . . . . ?
C14B C15B C16B C17B 52.8(2) . . . . ?
C15B C16B C17B C18B -60.06(18) . . . . ?
C15B C16B C17B C22B 177.10(14) . . . . ?
C15B C16B C17B C28B 61.72(18) . . . . ?
C16B C17B C18B C13B 53.00(18) . . . . ?
C16B C17B C18B C19B -73.39(18) . . . . ?
C16B C17B C22B C21B 71.04(19) . . . . ?
C16B C17B C28B O28B 19.9(3) . . . . ?
C16B C17B C28B O29B -163.94(16) . . . . ?
C17B C18B C19B C20B -54.7(2) . . . . ?
C17B C28B O29B C31B 178.6(2) . . . . ?
C18B C13B C14B C8B 155.96(14) . . . . ?
C18B C13B C14B C15B 34.2(2) . . . . ?
C18B C13B C14B C27B -82.48(17) . . . . ?
C18B C17B C22B C21B -50.9(2) . . . . ?
C18B C17B C28B O28B 140.9(2) . . . . ?
C18B C17B C28B O29B -43.0(2) . . . . ?
C18B C19B C20B C21B 56.7(2) . . . . ?
C18B C19B C20B C29B 174.31(16) . . . . ?
C18B C19B C20B C30B -65.81(19) . . . . ?
C19B C20B C21B C22B -56.4(2) . . . . ?
C20B C21B C22B C17B 55.7(2) . . . . ?
C22B C17B C18B C13B 175.93(14) . . . . ?
C22B C17B C18B C19B 49.53(19) . . . . ?
C22B C17B C28B O28B -99.4(2) . . . . ?
C22B C17B C28B O29B 76.72(19) . . . . ?
C23B C4B C5B C6B -63.4(2) . . . . ?
C23B C4B C5B C10B 165.68(19) . . . . ?
C24B C4B C5B C6B 57.5(2) . . . . ?
C24B C4B C5B C10B -73.4(2) . . . . ?
C26B C8B C9B C10B -76.84(19) . . . . ?
C26B C8B C9B C11B 55.62(18) . . . . ?
C26B C8B C14B C13B -61.95(18) . . . . ?
C26B C8B C14B C15B 61.48(19) . . . . ?
C26B C8B C14B C27B 179.76(16) . . . . ?
C27B C14B C15B C16B 79.50(19) . . . . ?
C28B C17B C18B C13B -68.18(19) . . . . ?
C28B C17B C18B C19B 165.42(15) . . . . ?
C28B C17B C22B C21B -170.50(15) . . . . ?
C29B C20B C21B C22B -174.11(16) . . . . ?
C30B C20B C21B C22B 66.27(19) . . . . ?
C32B C31B O29B C28B -119.0(3) . . . . ?
O28B C28B O29B C31B -5.1(3) . . . . ?
O3B C3B C4B C5B 175.18(15) . . . . ?
O3B C3B C4B C23B 58.3(2) . . . . ?
O3B C3B C4B C24B -59.8(2) . . . . ?

_cod_database_fobs_code 2109010
