#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/77/7157793.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7157793
loop_
_publ_author_name
'Kikuchi, Takashi'
'Akita, Keiko'
'Koike, Hiroki'
'In, Yasuko'
'Yamada, Takeshi'
'Tanaka, Reiko'
_publ_section_title
;
 Carapanins A--C: new limonoids from andiroba (Carapa guianensis) fruit
 oil
;
_journal_issue                   45
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              9268
_journal_page_last               9274
_journal_paper_doi               10.1039/D0OB01872D
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C35 H46 O13'
_chemical_formula_weight         674.71
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   11.09130(10)
_cell_length_b                   11.09130(10)
_cell_length_c                   92.9928(5)
_cell_measurement_reflns_used    48640
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.3
_cell_measurement_theta_min      2.84
_cell_volume                     9907.06(14)
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Agilent Technologies XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       115
_diffrn_reflns_limit_l_min       -115
_diffrn_reflns_number            13315
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.507
_diffrn_reflns_theta_min         2.851
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 5682 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13315
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+46.3464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.2284
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                13173
_reflns_number_total             13315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01872d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H92 O26'
_cod_original_formula_weight         1349.43
_cod_original_formula_units_Z            6
_cod_original_cell_volume        9907.06(19)
_cod_database_code               7157793
_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_min   0.802
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
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
O1A O 0.2020(6) -0.2541(6) 0.34651(6) 0.0240(12) Uani 1 1 d . . . . .
O2A O 0.4088(6) -0.0205(6) 0.33356(6) 0.0206(11) Uani 1 1 d . . . . .
H2A H 0.339250 0.000930 0.329516 0.031 Uiso 1 1 d R U . . .
O3A O 0.6591(6) 0.0907(6) 0.35366(6) 0.0181(11) Uani 1 1 d . . . . .
O4A O 0.6016(7) 0.0092(6) 0.40194(6) 0.0267(13) Uani 1 1 d . . . . .
O5A O 0.5829(6) -0.1942(6) 0.40861(6) 0.0258(13) Uani 1 1 d . . . . .
O6A O 0.1872(5) -0.0031(6) 0.35114(5) 0.0167(11) Uani 1 1 d . . . . .
O7A O 0.4767(8) 0.3872(7) 0.33690(7) 0.0345(16) Uani 1 1 d . . . . .
O8A O 0.4764(6) 0.2101(6) 0.34698(6) 0.0186(11) Uani 1 1 d . . . . .
O9A O 0.5581(6) 0.4195(6) 0.37342(6) 0.0212(12) Uani 1 1 d . . . . .
O10A O 0.6451(8) 0.5410(9) 0.41642(8) 0.0421(18) Uani 1 1 d . . . . .
O11A O 0.7999(6) 0.0509(7) 0.33915(6) 0.0256(13) Uani 1 1 d . . . . .
O12A O -0.0125(6) -0.0645(7) 0.36339(6) 0.0263(13) Uani 1 1 d . . . . .
O13A O 0.7533(7) 0.4090(8) 0.37567(8) 0.0399(17) Uani 1 1 d . . . . .
C1A C 0.2896(8) -0.1646(8) 0.35419(9) 0.0201(16) Uani 1 1 d . . . . .
C2A C 0.4164(9) -0.0324(9) 0.34846(8) 0.0198(16) Uani 1 1 d . . . . .
C3A C 0.5445(8) -0.0488(8) 0.35141(8) 0.0156(15) Uani 1 1 d . . . . .
H3A H 0.563710 -0.086519 0.342728 0.019 Uiso 1 1 calc R U . . .
C4A C 0.5277(10) -0.1461(9) 0.36429(9) 0.0234(17) Uani 1 1 d . . . . .
C5A C 0.4375(8) -0.1294(8) 0.37602(8) 0.0172(15) Uani 1 1 d . . . . .
H5A H 0.484309 -0.029746 0.378238 0.021 Uiso 1 1 calc R U . . .
C6A C 0.4335(9) -0.2022(8) 0.39019(8) 0.0194(16) Uani 1 1 d . . . . .
H6A1 H 0.345206 -0.230846 0.394911 0.023 Uiso 1 1 calc R U . . .
H6A2 H 0.437631 -0.285549 0.388023 0.023 Uiso 1 1 calc R U . . .
C7A C 0.5498(9) -0.1134(9) 0.40048(9) 0.0221(17) Uani 1 1 d . . . . .
C8A C 0.2808(8) 0.0558(8) 0.36355(8) 0.0177(15) Uani 1 1 d . . . . .
C9A C 0.2427(8) -0.0576(8) 0.37516(8) 0.0177(15) Uani 1 1 d . . . . .
H9A H 0.140772 -0.108178 0.375703 0.021 Uiso 1 1 calc R U . . .
C10A C 0.2844(8) -0.1700(8) 0.37059(8) 0.0158(14) Uani 1 1 d . . . . .
C11A C 0.2938(9) 0.0047(9) 0.39033(8) 0.0211(16) Uani 1 1 d . . . . .
H11A H 0.247395 -0.068228 0.397444 0.025 Uiso 1 1 calc R U . . .
H11B H 0.392960 0.038924 0.391024 0.025 Uiso 1 1 calc R U . . .
C12A C 0.2662(9) 0.1237(9) 0.39377(8) 0.0215(16) Uani 1 1 d . . . . .
H12A H 0.298951 0.156855 0.403433 0.026 Uiso 1 1 calc R U . . .
H12B H 0.166518 0.087878 0.393616 0.026 Uiso 1 1 calc R U . . .
C13A C 0.3366(8) 0.2476(9) 0.38328(8) 0.0200(16) Uani 1 1 d . . . . .
C14A C 0.2736(8) 0.1846(8) 0.36829(8) 0.0163(15) Uani 1 1 d . . . . .
H14A H 0.173695 0.149044 0.369576 0.020 Uiso 1 1 calc R U . . .
C15A C 0.3109(9) 0.2813(9) 0.35544(9) 0.0220(17) Uani 1 1 d . . . . .
H15A H 0.228088 0.248399 0.349565 0.026 Uiso 1 1 calc R U . . .
H15B H 0.334385 0.372697 0.359006 0.026 Uiso 1 1 calc R U . . .
C16A C 0.4263(9) 0.2985(9) 0.34593(9) 0.0213(16) Uani 1 1 d . . . . .
C17A C 0.4947(8) 0.3156(8) 0.38468(8) 0.0169(15) Uani 1 1 d . . . . .
H17A H 0.519149 0.243480 0.382835 0.020 Uiso 1 1 calc R U . . .
C18A C 0.2909(9) 0.3534(9) 0.38732(9) 0.0233(17) Uani 1 1 d . . . . .
H18A H 0.191582 0.310374 0.386436 0.035 Uiso 1 1 calc R U . . .
H18B H 0.317757 0.383655 0.397060 0.035 Uiso 1 1 calc R U . . .
H18C H 0.334744 0.432135 0.380986 0.035 Uiso 1 1 calc R U . . .
C19A C 0.1724(9) -0.3130(8) 0.37547(9) 0.0222(16) Uani 1 1 d . . . . .
H19A H 0.169274 -0.316196 0.385790 0.033 Uiso 1 1 calc R U . . .
H19B H 0.083795 -0.331505 0.371806 0.033 Uiso 1 1 calc R U . . .
H19C H 0.192976 -0.381969 0.371916 0.033 Uiso 1 1 calc R U . . .
C20A C 0.5566(9) 0.3806(10) 0.39889(9) 0.0274(19) Uani 1 1 d . . . . .
C21A C 0.5923(11) 0.5113(11) 0.40314(12) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.581182 0.573694 0.397398 0.043 Uiso 1 1 calc R U . . .
C22A C 0.5878(12) 0.3195(12) 0.41064(12) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.575487 0.230256 0.411128 0.050 Uiso 1 1 calc R U . . .
C23A C 0.6399(12) 0.4196(16) 0.42113(10) 0.053(4) Uani 1 1 d . . . . .
H23A H 0.668083 0.407830 0.430186 0.064 Uiso 1 1 calc R U . . .
C28A C 0.6713(9) -0.1063(10) 0.37032(9) 0.0255(18) Uani 1 1 d . . . . .
H28A H 0.725954 -0.117113 0.362966 0.038 Uiso 1 1 calc R U . . .
H28B H 0.717318 -0.011193 0.373479 0.038 Uiso 1 1 calc R U . . .
H28C H 0.660790 -0.165731 0.378303 0.038 Uiso 1 1 calc R U . . .
C29A C 0.4631(10) -0.2985(9) 0.35833(10) 0.0263(18) Uani 1 1 d . . . . .
H29A H 0.372467 -0.327605 0.354425 0.040 Uiso 1 1 calc R U . . .
H29B H 0.522092 -0.301012 0.350923 0.040 Uiso 1 1 calc R U . . .
H29C H 0.455153 -0.360033 0.365993 0.040 Uiso 1 1 calc R U . . .
C30A C 0.4219(8) 0.0947(8) 0.35690(8) 0.0186(16) Uani 1 1 d . . . . .
H30A H 0.489088 0.119566 0.364760 0.022 Uiso 1 1 calc R U . . .
C1AA C 0.7825(8) 0.1313(9) 0.34680(8) 0.0223(17) Uani 1 1 d . . . . .
C2AA C 0.8883(9) 0.2791(10) 0.35065(11) 0.031(2) Uani 1 1 d . . . . .
H2AA H 0.843439 0.336010 0.351050 0.037 Uiso 1 1 calc R U . . .
C3AA C 0.9463(11) 0.2759(10) 0.36525(11) 0.036(2) Uani 1 1 d . . . . .
H3A1 H 1.014260 0.368849 0.368049 0.054 Uiso 1 1 calc R U . . .
H3A2 H 0.872169 0.237501 0.372179 0.054 Uiso 1 1 calc R U . . .
H3A3 H 0.989228 0.219328 0.364810 0.054 Uiso 1 1 calc R U . . .
C4AA C 1.0043(10) 0.3378(14) 0.33929(12) 0.051(3) Uani 1 1 d . . . . .
H4A1 H 1.071960 0.432061 0.341706 0.077 Uiso 1 1 calc R U . . .
H4A2 H 1.048462 0.282254 0.339029 0.077 Uiso 1 1 calc R U . . .
H4A3 H 0.965130 0.335844 0.330028 0.077 Uiso 1 1 calc R U . . .
C1BA C 0.6841(10) -0.1224(11) 0.41957(10) 0.032(2) Uani 1 1 d . . . . .
H1B1 H 0.700956 -0.187328 0.424753 0.048 Uiso 1 1 calc R U . . .
H1B2 H 0.769242 -0.052563 0.415244 0.048 Uiso 1 1 calc R U . . .
H1B3 H 0.650140 -0.078872 0.426067 0.048 Uiso 1 1 calc R U . . .
C1CA C 0.0484(8) -0.0586(9) 0.35219(10) 0.0236(17) Uani 1 1 d . . . . .
C2CA C -0.0207(9) -0.1123(10) 0.33786(9) 0.0269(18) Uani 1 1 d . . . . .
H2C1 H 0.048665 -0.095757 0.330754 0.040 Uiso 1 1 calc R U . . .
H2C2 H -0.085127 -0.210405 0.338550 0.040 Uiso 1 1 calc R U . . .
H2C3 H -0.069762 -0.064939 0.335142 0.040 Uiso 1 1 calc R U . . .
C1DA C 0.6925(10) 0.4601(10) 0.37022(10) 0.0294(19) Uani 1 1 d . . . . .
C2DA C 0.7527(11) 0.5777(13) 0.35934(12) 0.043(3) Uani 1 1 d . . . . .
H2D1 H 0.682607 0.599950 0.356603 0.065 Uiso 1 1 calc R U . . .
H2D2 H 0.830276 0.658200 0.363538 0.065 Uiso 1 1 calc R U . . .
H2D3 H 0.783265 0.549419 0.351001 0.065 Uiso 1 1 calc R U . . .
O1B O 0.8899(6) 0.4047(6) 0.30794(7) 0.0274(13) Uani 1 1 d . . . . .
O2B O 0.6604(6) 0.2066(6) 0.32127(6) 0.0216(12) Uani 1 1 d . . . . .
H2B H 0.579216 0.127401 0.321585 0.032 Uiso 1 1 d R U . . .
O3B O 0.5550(6) -0.0561(6) 0.30130(6) 0.0217(12) Uani 1 1 d . . . . .
O4B O 0.8541(9) 0.0166(9) 0.24873(10) 0.057(2) Uani 1 1 d . . . . .
O5B O 0.6547(9) 0.0097(8) 0.25172(9) 0.048(2) Uani 1 1 d . . . . .
O6B O 0.6320(6) 0.4104(5) 0.30364(6) 0.0176(11) Uani 1 1 d . . . . .
O7B O 0.2437(7) 0.0930(7) 0.31808(7) 0.0289(13) Uani 1 1 d . . . . .
O8B O 0.4238(5) 0.1089(5) 0.30713(6) 0.0171(11) Uani 1 1 d . . . . .
O9B O 0.2004(6) 0.0273(6) 0.28144(6) 0.0228(12) Uani 1 1 d . . . . .
O10B O 0.1307(10) -0.0580(8) 0.23658(8) 0.052(2) Uani 1 1 d . . . . .
O11B O 0.5888(7) -0.1841(7) 0.31798(7) 0.0319(15) Uani 1 1 d . . . . .
O12B O 0.6859(7) 0.6085(6) 0.29158(6) 0.0284(14) Uani 1 1 d . . . . .
O13B O 0.2231(8) -0.1630(7) 0.28114(7) 0.0341(15) Uani 1 1 d . . . . .
C1B C 0.7983(8) 0.3148(9) 0.30055(9) 0.0214(16) Uani 1 1 d . . . . .
C2B C 0.6714(8) 0.1885(8) 0.30674(8) 0.0180(15) Uani 1 1 d . . . . .
C3B C 0.6913(8) 0.0615(8) 0.30361(9) 0.0189(15) Uani 1 1 d . . . . .
H3B H 0.729460 0.043316 0.312312 0.023 Uiso 1 1 calc R U . . .
C4B C 0.7928(9) 0.0824(10) 0.29083(10) 0.0260(19) Uani 1 1 d . . . . .
C5B C 0.7692(9) 0.1686(9) 0.27892(9) 0.0216(16) Uani 1 1 d . . . . .
H5B H 0.669920 0.116335 0.276517 0.026 Uiso 1 1 calc R U . . .
C6B C 0.8488(9) 0.1810(10) 0.26480(9) 0.0268(18) Uani 1 1 d . . . . .
H6B1 H 0.859597 0.261775 0.259627 0.032 Uiso 1 1 calc R U . . .
H6B2 H 0.941376 0.199937 0.267380 0.032 Uiso 1 1 calc R U . . .
C7B C 0.7874(11) 0.0591(10) 0.25450(10) 0.032(2) Uani 1 1 d . . . . .
C8B C 0.5734(8) 0.3135(8) 0.29160(8) 0.0170(15) Uani 1 1 d . . . . .
C9B C 0.6864(9) 0.3553(8) 0.27948(8) 0.0194(15) Uani 1 1 d . . . . .
H9B H 0.734465 0.457069 0.278758 0.023 Uiso 1 1 calc R U . . .
C10B C 0.8000(8) 0.3165(8) 0.28409(9) 0.0186(15) Uani 1 1 d . . . . .
C11B C 0.6221(9) 0.2988(9) 0.26467(8) 0.0224(17) Uani 1 1 d . . . . .
H11C H 0.693019 0.344104 0.257334 0.027 Uiso 1 1 calc R U . . .
H11D H 0.589645 0.199791 0.264292 0.027 Uiso 1 1 calc R U . . .
C12B C 0.5007(8) 0.3226(9) 0.26143(8) 0.0200(16) Uani 1 1 d . . . . .
H12C H 0.466986 0.289025 0.251806 0.024 Uiso 1 1 calc R U . . .
H12D H 0.534654 0.421936 0.261547 0.024 Uiso 1 1 calc R U . . .
C13B C 0.3777(8) 0.2508(8) 0.27204(8) 0.0182(15) Uani 1 1 d . . . . .
C14B C 0.4419(8) 0.3165(8) 0.28696(8) 0.0188(15) Uani 1 1 d . . . . .
H14B H 0.473491 0.415670 0.285758 0.023 Uiso 1 1 calc R U . . .
C15B C 0.3439(8) 0.2723(9) 0.30013(9) 0.0215(16) Uani 1 1 d . . . . .
H15C H 0.374344 0.352769 0.306328 0.026 Uiso 1 1 calc R U . . .
H15D H 0.251066 0.245797 0.296780 0.026 Uiso 1 1 calc R U . . .
C16B C 0.3347(9) 0.1550(9) 0.30901(8) 0.0217(17) Uani 1 1 d . . . . .
C17B C 0.3143(8) 0.0928(8) 0.27102(8) 0.0181(15) Uani 1 1 d . . . . .
H17B H 0.386107 0.070402 0.273792 0.022 Uiso 1 1 calc R U . . .
C18B C 0.2688(9) 0.2921(9) 0.26813(9) 0.0232(17) Uani 1 1 d . . . . .
H18D H 0.309935 0.391370 0.268816 0.035 Uiso 1 1 calc R U . . .
H18E H 0.236832 0.262834 0.258481 0.035 Uiso 1 1 calc R U . . .
H18F H 0.191620 0.248043 0.274653 0.035 Uiso 1 1 calc R U . . .
C19B C 0.9424(9) 0.4364(10) 0.27920(10) 0.0290(19) Uani 1 1 d . . . . .
H19D H 0.946038 0.439584 0.268881 0.044 Uiso 1 1 calc R U . . .
H19E H 0.955028 0.522910 0.282842 0.044 Uiso 1 1 calc R U . . .
H19F H 1.014903 0.421360 0.282814 0.044 Uiso 1 1 calc R U . . .
C20B C 0.2608(9) 0.0311(8) 0.25626(8) 0.0206(16) Uani 1 1 d . . . . .
C21B C 0.1357(11) -0.0007(9) 0.24994(10) 0.030(2) Uani 1 1 d . . . . .
H21B H 0.067165 0.013862 0.253938 0.036 Uiso 1 1 calc R U . . .
C22B C 0.3302(11) -0.0067(11) 0.24642(10) 0.034(2) Uani 1 1 d . . . . .
H22B H 0.417828 0.003519 0.247815 0.041 Uiso 1 1 calc R U . . .
C23B C 0.2511(10) -0.0605(9) 0.23451(9) 0.0263(19) Uani 1 1 d . . . . .
H23B H 0.274646 -0.093269 0.226385 0.032 Uiso 1 1 calc R U . . .
C28B C 0.7533(10) -0.0629(10) 0.28492(10) 0.030(2) Uani 1 1 d . . . . .
H28D H 0.659535 -0.107858 0.281358 0.045 Uiso 1 1 calc R U . . .
H28E H 0.815554 -0.053047 0.277255 0.045 Uiso 1 1 calc R U . . .
H28F H 0.760316 -0.117989 0.292481 0.045 Uiso 1 1 calc R U . . .
C29B C 0.9410(9) 0.1527(12) 0.29643(11) 0.033(2) Uani 1 1 d . . . . .
H29D H 0.966175 0.243099 0.300118 0.050 Uiso 1 1 calc R U . . .
H29E H 0.947740 0.097210 0.303971 0.050 Uiso 1 1 calc R U . . .
H29F H 1.002977 0.162152 0.288746 0.050 Uiso 1 1 calc R U . . .
C30B C 0.5432(8) 0.1767(8) 0.29782(8) 0.0176(15) Uani 1 1 d . . . . .
H30B H 0.526935 0.113556 0.289745 0.021 Uiso 1 1 calc R U . . .
C1AB C 0.5140(9) -0.1722(8) 0.30946(9) 0.0215(17) Uani 1 1 d . . . . .
C2AB C 0.3681(9) -0.2836(8) 0.30537(10) 0.0252(18) Uani 1 1 d . . . . .
H2AB H 0.310867 -0.239795 0.304166 0.030 Uiso 1 1 calc R U . . .
C3AB C 0.3711(12) -0.3491(12) 0.29133(11) 0.039(2) Uani 1 1 d . . . . .
H3A4 H 0.278253 -0.419674 0.288798 0.058 Uiso 1 1 calc R U . . .
H3A5 H 0.407930 -0.279215 0.283957 0.058 Uiso 1 1 calc R U . . .
H3A6 H 0.428873 -0.390401 0.292262 0.058 Uiso 1 1 calc R U . . .
C4AB C 0.3040(14) -0.3935(11) 0.31752(13) 0.051(3) Uani 1 1 d . . . . .
H4A4 H 0.303521 -0.348565 0.326325 0.076 Uiso 1 1 calc R U . . .
H4A5 H 0.210262 -0.461839 0.315001 0.076 Uiso 1 1 calc R U . . .
H4A6 H 0.358364 -0.438159 0.318754 0.076 Uiso 1 1 calc R U . . .
C1BB C 0.6013(17) -0.102(2) 0.2411(2) 0.099(8) Uani 1 1 d . . . . .
H1B4 H 0.504350 -0.134384 0.239386 0.148 Uiso 1 1 calc R U . . .
H1B5 H 0.651935 -0.067109 0.232230 0.148 Uiso 1 1 calc R U . . .
H1B6 H 0.612346 -0.177125 0.244546 0.148 Uiso 1 1 calc R U . . .
C1CB C 0.6830(8) 0.5462(9) 0.30254(9) 0.0201(16) Uani 1 1 d . . . . .
C2CB C 0.7378(10) 0.6154(9) 0.31676(9) 0.0287(19) Uani 1 1 d . . . . .
H2C4 H 0.724716 0.546634 0.323798 0.043 Uiso 1 1 calc R U . . .
H2C5 H 0.835277 0.682015 0.315892 0.043 Uiso 1 1 calc R U . . .
H2C6 H 0.688709 0.662124 0.319692 0.043 Uiso 1 1 calc R U . . .
C1DB C 0.1631(9) -0.1039(9) 0.28525(9) 0.0228(17) Uani 1 1 d . . . . .
C2DB C 0.0424(10) -0.1624(10) 0.29534(11) 0.035(2) Uani 1 1 d . . . . .
H2D4 H 0.013631 -0.095000 0.296921 0.052 Uiso 1 1 calc R U . . .
H2D5 H -0.033267 -0.245256 0.291266 0.052 Uiso 1 1 calc R U . . .
H2D6 H 0.069297 -0.184613 0.304332 0.052 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A O2A H2A 119.4 . . ?
C1AA O3A C3A 119.0(6) . . ?
C7A O5A C1BA 115.2(7) . . ?
C1CA O6A C8A 122.6(6) . . ?
C16A O8A C30A 123.3(6) . . ?
C1DA O9A C17A 116.0(7) . . ?
C21A O10A C23A 104.6(8) . . ?
O1A C1A C10A 123.8(7) . . ?
O1A C1A C2A 123.6(7) . . ?
C10A C1A C2A 112.6(7) . . ?
O2A C2A C1A 111.4(7) . . ?
O2A C2A C3A 106.8(6) . . ?
C1A C2A C3A 106.5(6) . . ?
O2A C2A C30A 112.5(6) . . ?
C1A C2A C30A 106.6(6) . . ?
C3A C2A C30A 112.8(6) . . ?
O3A C3A C2A 105.6(6) . . ?
O3A C3A C4A 111.5(6) . . ?
C2A C3A C4A 114.8(6) . . ?
O3A C3A H3A 108.3 . . ?
C2A C3A H3A 108.3 . . ?
C4A C3A H3A 108.3 . . ?
C28A C4A C5A 110.4(7) . . ?
C28A C4A C3A 109.6(7) . . ?
C5A C4A C3A 108.5(6) . . ?
C28A C4A C29A 106.8(7) . . ?
C5A C4A C29A 113.7(7) . . ?
C3A C4A C29A 107.8(7) . . ?
C6A C5A C4A 113.1(7) . . ?
C6A C5A C10A 112.0(6) . . ?
C4A C5A C10A 113.6(6) . . ?
C6A C5A H5A 105.8 . . ?
C4A C5A H5A 105.8 . . ?
C10A C5A H5A 105.8 . . ?
C7A C6A C5A 114.3(7) . . ?
C7A C6A H6A1 108.7 . . ?
C5A C6A H6A1 108.7 . . ?
C7A C6A H6A2 108.7 . . ?
C5A C6A H6A2 108.7 . . ?
H6A1 C6A H6A2 107.6 . . ?
O4A C7A O5A 123.8(8) . . ?
O4A C7A C6A 125.8(7) . . ?
O5A C7A C6A 110.4(7) . . ?
O6A C8A C30A 101.8(6) . . ?
O6A C8A C14A 106.6(6) . . ?
C30A C8A C14A 112.1(6) . . ?
O6A C8A C9A 110.0(6) . . ?
C30A C8A C9A 109.6(6) . . ?
C14A C8A C9A 115.8(6) . . ?
C11A C9A C8A 112.5(7) . . ?
C11A C9A C10A 114.1(6) . . ?
C8A C9A C10A 112.5(6) . . ?
C11A C9A H9A 105.6 . . ?
C8A C9A H9A 105.6 . . ?
C10A C9A H9A 105.6 . . ?
C19A C10A C1A 109.6(6) . . ?
C19A C10A C9A 109.5(6) . . ?
C1A C10A C9A 104.8(6) . . ?
C19A C10A C5A 113.5(6) . . ?
C1A C10A C5A 106.8(6) . . ?
C9A C10A C5A 112.2(6) . . ?
C12A C11A C9A 112.9(7) . . ?
C12A C11A H11A 109.0 . . ?
C9A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C9A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A C13A 114.0(7) . . ?
C11A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
C11A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C17A C13A C18A 109.7(7) . . ?
C17A C13A C12A 109.3(7) . . ?
C18A C13A C12A 108.2(7) . . ?
C17A C13A C14A 116.3(6) . . ?
C18A C13A C14A 108.4(7) . . ?
C12A C13A C14A 104.6(6) . . ?
C15A C14A C8A 108.0(6) . . ?
C15A C14A C13A 119.0(7) . . ?
C8A C14A C13A 117.0(6) . . ?
C15A C14A H14A 103.6 . . ?
C8A C14A H14A 103.6 . . ?
C13A C14A H14A 103.6 . . ?
C16A C15A C14A 118.2(7) . . ?
C16A C15A H15A 107.8 . . ?
C14A C15A H15A 107.8 . . ?
C16A C15A H15B 107.8 . . ?
C14A C15A H15B 107.8 . . ?
H15A C15A H15B 107.1 . . ?
O7A C16A O8A 117.0(8) . . ?
O7A C16A C15A 122.7(8) . . ?
O8A C16A C15A 120.2(7) . . ?
O9A C17A C20A 109.4(6) . . ?
O9A C17A C13A 108.2(6) . . ?
C20A C17A C13A 116.7(7) . . ?
O9A C17A H17A 107.4 . . ?
C20A C17A H17A 107.4 . . ?
C13A C17A H17A 107.4 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C10A C19A H19A 109.5 . . ?
C10A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C10A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C22A 106.0(9) . . ?
C21A C20A C17A 126.1(9) . . ?
C22A C20A C17A 127.9(9) . . ?
O10A C21A C20A 113.0(10) . . ?
O10A C21A H21A 123.5 . . ?
C20A C21A H21A 123.5 . . ?
C23A C22A C20A 105.5(11) . . ?
C23A C22A H22A 127.3 . . ?
C20A C22A H22A 127.3 . . ?
C22A C23A O10A 110.9(9) . . ?
C22A C23A H23A 124.5 . . ?
O10A C23A H23A 124.5 . . ?
C4A C28A H28A 109.5 . . ?
C4A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C4A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C4A C29A H29A 109.5 . . ?
C4A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C4A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
O8A C30A C8A 115.1(6) . . ?
O8A C30A C2A 106.5(6) . . ?
C8A C30A C2A 111.7(7) . . ?
O8A C30A H30A 107.7 . . ?
C8A C30A H30A 107.7 . . ?
C2A C30A H30A 107.7 . . ?
O11A C1AA O3A 121.7(8) . . ?
O11A C1AA C2AA 127.5(8) . . ?
O3A C1AA C2AA 110.7(7) . . ?
C1AA C2AA C3AA 107.3(7) . . ?
C1AA C2AA C4AA 109.2(9) . . ?
C3AA C2AA C4AA 110.6(8) . . ?
C1AA C2AA H2AA 109.9 . . ?
C3AA C2AA H2AA 109.9 . . ?
C4AA C2AA H2AA 109.9 . . ?
C2AA C3AA H3A1 109.5 . . ?
C2AA C3AA H3A2 109.5 . . ?
H3A1 C3AA H3A2 109.5 . . ?
C2AA C3AA H3A3 109.5 . . ?
H3A1 C3AA H3A3 109.5 . . ?
H3A2 C3AA H3A3 109.5 . . ?
C2AA C4AA H4A1 109.5 . . ?
C2AA C4AA H4A2 109.5 . . ?
H4A1 C4AA H4A2 109.5 . . ?
C2AA C4AA H4A3 109.5 . . ?
H4A1 C4AA H4A3 109.5 . . ?
H4A2 C4AA H4A3 109.5 . . ?
O5A C1BA H1B1 109.5 . . ?
O5A C1BA H1B2 109.5 . . ?
H1B1 C1BA H1B2 109.5 . . ?
O5A C1BA H1B3 109.5 . . ?
H1B1 C1BA H1B3 109.5 . . ?
H1B2 C1BA H1B3 109.5 . . ?
O12A C1CA O6A 124.1(8) . . ?
O12A C1CA C2CA 125.0(7) . . ?
O6A C1CA C2CA 110.9(7) . . ?
C1CA C2CA H2C1 109.5 . . ?
C1CA C2CA H2C2 109.5 . . ?
H2C1 C2CA H2C2 109.5 . . ?
C1CA C2CA H2C3 109.5 . . ?
H2C1 C2CA H2C3 109.5 . . ?
H2C2 C2CA H2C3 109.5 . . ?
O13A C1DA O9A 122.5(9) . . ?
O13A C1DA C2DA 125.7(9) . . ?
O9A C1DA C2DA 111.7(8) . . ?
C1DA C2DA H2D1 109.5 . . ?
C1DA C2DA H2D2 109.5 . . ?
H2D1 C2DA H2D2 109.5 . . ?
C1DA C2DA H2D3 109.5 . . ?
H2D1 C2DA H2D3 109.5 . . ?
H2D2 C2DA H2D3 109.5 . . ?
C2B O2B H2B 90.5 . . ?
C1AB O3B C3B 118.5(6) . . ?
C7B O5B C1BB 112.5(9) . . ?
C1CB O6B C8B 124.0(6) . . ?
C16B O8B C30B 122.9(6) . . ?
C1DB O9B C17B 115.7(7) . . ?
C23B O10B C21B 108.8(8) . . ?
O1B C1B C2B 123.4(8) . . ?
O1B C1B C10B 123.6(7) . . ?
C2B C1B C10B 113.0(7) . . ?
O2B C2B C1B 110.2(7) . . ?
O2B C2B C3B 112.1(6) . . ?
C1B C2B C3B 106.2(7) . . ?
O2B C2B C30B 112.4(6) . . ?
C1B C2B C30B 104.9(6) . . ?
C3B C2B C30B 110.6(6) . . ?
O3B C3B C2B 106.8(6) . . ?
O3B C3B C4B 111.8(7) . . ?
C2B C3B C4B 115.0(7) . . ?
O3B C3B H3B 107.7 . . ?
C2B C3B H3B 107.7 . . ?
C4B C3B H3B 107.7 . . ?
C29B C4B C28B 109.1(8) . . ?
C29B C4B C5B 113.4(7) . . ?
C28B C4B C5B 109.8(8) . . ?
C29B C4B C3B 109.2(7) . . ?
C28B C4B C3B 107.9(7) . . ?
C5B C4B C3B 107.4(6) . . ?
C6B C5B C4B 113.0(7) . . ?
C6B C5B C10B 110.4(7) . . ?
C4B C5B C10B 113.9(7) . . ?
C6B C5B H5B 106.3 . . ?
C4B C5B H5B 106.3 . . ?
C10B C5B H5B 106.3 . . ?
C7B C6B C5B 118.4(8) . . ?
C7B C6B H6B1 107.7 . . ?
C5B C6B H6B1 107.7 . . ?
C7B C6B H6B2 107.7 . . ?
C5B C6B H6B2 107.7 . . ?
H6B1 C6B H6B2 107.1 . . ?
O4B C7B O5B 122.4(10) . . ?
O4B C7B C6B 123.4(10) . . ?
O5B C7B C6B 114.0(8) . . ?
O6B C8B C30B 104.0(6) . . ?
O6B C8B C14B 106.1(6) . . ?
C30B C8B C14B 113.3(6) . . ?
O6B C8B C9B 109.7(6) . . ?
C30B C8B C9B 108.5(6) . . ?
C14B C8B C9B 114.7(6) . . ?
C11B C9B C8B 112.6(7) . . ?
C11B C9B C10B 113.7(7) . . ?
C8B C9B C10B 110.6(6) . . ?
C11B C9B H9B 106.5 . . ?
C8B C9B H9B 106.5 . . ?
C10B C9B H9B 106.5 . . ?
C1B C10B C19B 107.9(7) . . ?
C1B C10B C5B 107.3(7) . . ?
C19B C10B C5B 113.9(7) . . ?
C1B C10B C9B 105.5(6) . . ?
C19B C10B C9B 107.3(7) . . ?
C5B C10B C9B 114.5(6) . . ?
C12B C11B C9B 112.1(7) . . ?
C12B C11B H11C 109.2 . . ?
C9B C11B H11C 109.2 . . ?
C12B C11B H11D 109.2 . . ?
C9B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
C11B C12B C13B 114.4(7) . . ?
C11B C12B H12C 108.7 . . ?
C13B C12B H12C 108.7 . . ?
C11B C12B H12D 108.7 . . ?
C13B C12B H12D 108.7 . . ?
H12C C12B H12D 107.6 . . ?
C17B C13B C18B 110.3(7) . . ?
C17B C13B C12B 109.4(6) . . ?
C18B C13B C12B 108.6(6) . . ?
C17B C13B C14B 115.5(6) . . ?
C18B C13B C14B 108.3(6) . . ?
C12B C13B C14B 104.3(6) . . ?
C8B C14B C15B 107.2(6) . . ?
C8B C14B C13B 117.1(6) . . ?
C15B C14B C13B 118.1(7) . . ?
C8B C14B H14B 104.2 . . ?
C15B C14B H14B 104.2 . . ?
C13B C14B H14B 104.2 . . ?
C16B C15B C14B 116.3(7) . . ?
C16B C15B H15C 108.2 . . ?
C14B C15B H15C 108.2 . . ?
C16B C15B H15D 108.2 . . ?
C14B C15B H15D 108.2 . . ?
H15C C15B H15D 107.4 . . ?
O7B C16B O8B 115.8(8) . . ?
O7B C16B C15B 122.9(8) . . ?
O8B C16B C15B 121.3(7) . . ?
O9B C17B C20B 109.2(6) . . ?
O9B C17B C13B 108.4(6) . . ?
C20B C17B C13B 115.2(7) . . ?
O9B C17B H17B 107.9 . . ?
C20B C17B H17B 107.9 . . ?
C13B C17B H17B 107.9 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C10B C19B H19D 109.5 . . ?
C10B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C10B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C22B 106.3(8) . . ?
C21B C20B C17B 128.1(8) . . ?
C22B C20B C17B 125.6(8) . . ?
C20B C21B O10B 107.6(9) . . ?
C20B C21B H21B 126.2 . . ?
O10B C21B H21B 126.2 . . ?
C23B C22B C20B 109.8(9) . . ?
C23B C22B H22B 125.1 . . ?
C20B C22B H22B 125.1 . . ?
C22B C23B O10B 107.5(8) . . ?
C22B C23B H23B 126.3 . . ?
O10B C23B H23B 126.3 . . ?
C4B C28B H28D 109.5 . . ?
C4B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C4B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C4B C29B H29D 109.5 . . ?
C4B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C4B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O8B C30B C8B 116.3(6) . . ?
O8B C30B C2B 106.3(6) . . ?
C8B C30B C2B 112.3(6) . . ?
O8B C30B H30B 107.2 . . ?
C8B C30B H30B 107.2 . . ?
C2B C30B H30B 107.2 . . ?
O11B C1AB O3B 123.3(8) . . ?
O11B C1AB C2AB 126.3(8) . . ?
O3B C1AB C2AB 110.3(7) . . ?
C3AB C2AB C1AB 109.9(8) . . ?
C3AB C2AB C4AB 111.5(8) . . ?
C1AB C2AB C4AB 110.0(8) . . ?
C3AB C2AB H2AB 108.5 . . ?
C1AB C2AB H2AB 108.5 . . ?
C4AB C2AB H2AB 108.5 . . ?
C2AB C3AB H3A4 109.5 . . ?
C2AB C3AB H3A5 109.5 . . ?
H3A4 C3AB H3A5 109.5 . . ?
C2AB C3AB H3A6 109.5 . . ?
H3A4 C3AB H3A6 109.5 . . ?
H3A5 C3AB H3A6 109.5 . . ?
C2AB C4AB H4A4 109.5 . . ?
C2AB C4AB H4A5 109.5 . . ?
H4A4 C4AB H4A5 109.5 . . ?
C2AB C4AB H4A6 109.5 . . ?
H4A4 C4AB H4A6 109.5 . . ?
H4A5 C4AB H4A6 109.5 . . ?
O5B C1BB H1B4 109.5 . . ?
O5B C1BB H1B5 109.5 . . ?
H1B4 C1BB H1B5 109.5 . . ?
O5B C1BB H1B6 109.5 . . ?
H1B4 C1BB H1B6 109.5 . . ?
H1B5 C1BB H1B6 109.5 . . ?
O12B C1CB O6B 125.7(7) . . ?
O12B C1CB C2CB 123.9(8) . . ?
O6B C1CB C2CB 110.5(7) . . ?
C1CB C2CB H2C4 109.5 . . ?
C1CB C2CB H2C5 109.5 . . ?
H2C4 C2CB H2C5 109.5 . . ?
C1CB C2CB H2C6 109.5 . . ?
H2C4 C2CB H2C6 109.5 . . ?
H2C5 C2CB H2C6 109.5 . . ?
O13B C1DB O9B 123.3(8) . . ?
O13B C1DB C2DB 125.6(8) . . ?
O9B C1DB C2DB 111.1(8) . . ?
C1DB C2DB H2D4 109.5 . . ?
C1DB C2DB H2D5 109.5 . . ?
H2D4 C2DB H2D5 109.5 . . ?
C1DB C2DB H2D6 109.5 . . ?
H2D4 C2DB H2D6 109.5 . . ?
H2D5 C2DB H2D6 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
O1A C1A 1.215(10) . ?
O2A C2A 1.399(9) . ?
O2A H2A 0.9881 . ?
O3A C1AA 1.366(9) . ?
O3A C3A 1.445(9) . ?
O4A C7A 1.190(11) . ?
O5A C7A 1.356(10) . ?
O5A C1BA 1.428(11) . ?
O6A C1CA 1.345(10) . ?
O6A C8A 1.469(9) . ?
O7A C16A 1.198(11) . ?
O8A C16A 1.351(10) . ?
O8A C30A 1.443(9) . ?
O9A C1DA 1.357(11) . ?
O9A C17A 1.452(9) . ?
O10A C21A 1.336(13) . ?
O10A C23A 1.389(17) . ?
O11A C1AA 1.228(11) . ?
O12A C1CA 1.225(11) . ?
O13A C1DA 1.189(12) . ?
C1A C10A 1.526(11) . ?
C1A C2A 1.533(11) . ?
C2A C3A 1.544(11) . ?
C2A C30A 1.588(11) . ?
C3A C4A 1.560(11) . ?
C3A H3A 0.9800 . ?
C4A C28A 1.531(13) . ?
C4A C5A 1.553(11) . ?
C4A C29A 1.570(12) . ?
C5A C6A 1.534(10) . ?
C5A C10A 1.605(10) . ?
C5A H5A 0.9800 . ?
C6A C7A 1.510(11) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C8A C30A 1.530(11) . ?
C8A C14A 1.535(11) . ?
C8A C9A 1.548(10) . ?
C9A C11A 1.548(11) . ?
C9A C10A 1.590(11) . ?
C9A H9A 0.9800 . ?
C10A C19A 1.515(11) . ?
C11A C12A 1.530(12) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.541(11) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C17A 1.529(11) . ?
C13A C18A 1.539(12) . ?
C13A C14A 1.559(10) . ?
C14A C15A 1.518(11) . ?
C14A H14A 0.9800 . ?
C15A C16A 1.487(12) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C17A C20A 1.498(11) . ?
C17A H17A 0.9800 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A C21A 1.357(14) . ?
C20A C22A 1.416(14) . ?
C21A H21A 0.9300 . ?
C22A C23A 1.370(17) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9800 . ?
C1AA C2AA 1.507(13) . ?
C2AA C3AA 1.510(13) . ?
C2AA C4AA 1.536(13) . ?
C2AA H2AA 0.9800 . ?
C3AA H3A1 0.9600 . ?
C3AA H3A2 0.9600 . ?
C3AA H3A3 0.9600 . ?
C4AA H4A1 0.9600 . ?
C4AA H4A2 0.9600 . ?
C4AA H4A3 0.9600 . ?
C1BA H1B1 0.9600 . ?
C1BA H1B2 0.9600 . ?
C1BA H1B3 0.9600 . ?
C1CA C2CA 1.504(12) . ?
C2CA H2C1 0.9600 . ?
C2CA H2C2 0.9600 . ?
C2CA H2C3 0.9600 . ?
C1DA C2DA 1.516(14) . ?
C2DA H2D1 0.9600 . ?
C2DA H2D2 0.9600 . ?
C2DA H2D3 0.9600 . ?
O1B C1B 1.219(10) . ?
O2B C2B 1.380(9) . ?
O2B H2B 0.8901 . ?
O3B C1AB 1.362(10) . ?
O3B C3B 1.436(10) . ?
O4B C7B 1.185(13) . ?
O5B C7B 1.315(13) . ?
O5B C1BB 1.459(15) . ?
O6B C1CB 1.322(10) . ?
O6B C8B 1.460(9) . ?
O7B C16B 1.229(10) . ?
O8B C16B 1.331(10) . ?
O8B C30B 1.439(9) . ?
O9B C1DB 1.346(10) . ?
O9B C17B 1.465(9) . ?
O10B C23B 1.363(14) . ?
O10B C21B 1.384(12) . ?
O11B C1AB 1.201(11) . ?
O12B C1CB 1.223(10) . ?
O13B C1DB 1.206(11) . ?
C1B C2B 1.517(11) . ?
C1B C10B 1.531(11) . ?
C2B C3B 1.558(11) . ?
C2B C30B 1.594(11) . ?
C3B C4B 1.573(11) . ?
C3B H3B 0.9800 . ?
C4B C29B 1.517(12) . ?
C4B C28B 1.544(13) . ?
C4B C5B 1.568(11) . ?
C5B C6B 1.549(11) . ?
C5B C10B 1.573(12) . ?
C5B H5B 0.9800 . ?
C6B C7B 1.513(13) . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C8B C30B 1.498(10) . ?
C8B C14B 1.537(11) . ?
C8B C9B 1.572(11) . ?
C9B C11B 1.534(11) . ?
C9B C10B 1.581(11) . ?
C9B H9B 0.9800 . ?
C10B C19B 1.539(11) . ?
C11B C12B 1.526(12) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.543(11) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C17B 1.530(11) . ?
C13B C18B 1.534(11) . ?
C13B C14B 1.563(11) . ?
C14B C15B 1.546(11) . ?
C14B H14B 0.9800 . ?
C15B C16B 1.501(12) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C17B C20B 1.516(11) . ?
C17B H17B 0.9800 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B C21B 1.381(13) . ?
C20B C22B 1.387(13) . ?
C21B H21B 0.9300 . ?
C22B C23B 1.353(13) . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30B 0.9800 . ?
C1AB C2AB 1.514(12) . ?
C2AB C3AB 1.502(13) . ?
C2AB C4AB 1.549(14) . ?
C2AB H2AB 0.9800 . ?
C3AB H3A4 0.9600 . ?
C3AB H3A5 0.9600 . ?
C3AB H3A6 0.9600 . ?
C4AB H4A4 0.9600 . ?
C4AB H4A5 0.9600 . ?
C4AB H4A6 0.9600 . ?
C1BB H1B4 0.9600 . ?
C1BB H1B5 0.9600 . ?
C1BB H1B6 0.9600 . ?
C1CB C2CB 1.497(11) . ?
C2CB H2C4 0.9600 . ?
C2CB H2C5 0.9600 . ?
C2CB H2C6 0.9600 . ?
C1DB C2DB 1.491(12) . ?
C2DB H2D4 0.9600 . ?
C2DB H2D5 0.9600 . ?
C2DB H2D6 0.9600 . ?
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
O1A C1A C2A O2A 7.3(11) . . . . ?
C10A C1A C2A O2A -171.8(6) . . . . ?
O1A C1A C2A C3A -108.8(9) . . . . ?
C10A C1A C2A C3A 72.1(8) . . . . ?
O1A C1A C2A C30A 130.4(8) . . . . ?
C10A C1A C2A C30A -48.6(8) . . . . ?
C1AA O3A C3A C2A -133.3(6) . . . . ?
C1AA O3A C3A C4A 101.5(7) . . . . ?
O2A C2A C3A O3A 91.7(7) . . . . ?
C1A C2A C3A O3A -149.2(6) . . . . ?
C30A C2A C3A O3A -32.5(8) . . . . ?
O2A C2A C3A C4A -145.1(7) . . . . ?
C1A C2A C3A C4A -26.0(9) . . . . ?
C30A C2A C3A C4A 90.7(8) . . . . ?
O3A C3A C4A C28A -35.2(9) . . . . ?
C2A C3A C4A C28A -155.2(7) . . . . ?
O3A C3A C4A C5A 85.4(8) . . . . ?
C2A C3A C4A C5A -34.6(9) . . . . ?
O3A C3A C4A C29A -151.1(6) . . . . ?
C2A C3A C4A C29A 88.9(8) . . . . ?
C28A C4A C5A C6A -50.6(9) . . . . ?
C3A C4A C5A C6A -170.7(7) . . . . ?
C29A C4A C5A C6A 69.3(9) . . . . ?
C28A C4A C5A C10A -179.7(6) . . . . ?
C3A C4A C5A C10A 60.2(9) . . . . ?
C29A C4A C5A C10A -59.7(9) . . . . ?
C4A C5A C6A C7A 88.0(8) . . . . ?
C10A C5A C6A C7A -142.2(7) . . . . ?
C1BA O5A C7A O4A 1.4(12) . . . . ?
C1BA O5A C7A C6A -175.1(7) . . . . ?
C5A C6A C7A O4A 34.0(12) . . . . ?
C5A C6A C7A O5A -149.6(7) . . . . ?
C1CA O6A C8A C30A 176.5(7) . . . . ?
C1CA O6A C8A C14A -66.0(9) . . . . ?
C1CA O6A C8A C9A 60.3(9) . . . . ?
O6A C8A C9A C11A -157.6(6) . . . . ?
C30A C8A C9A C11A 91.2(8) . . . . ?
C14A C8A C9A C11A -36.8(9) . . . . ?
O6A C8A C9A C10A 71.8(8) . . . . ?
C30A C8A C9A C10A -39.3(8) . . . . ?
C14A C8A C9A C10A -167.3(6) . . . . ?
O1A C1A C10A C19A 10.9(11) . . . . ?
C2A C1A C10A C19A -170.0(7) . . . . ?
O1A C1A C10A C9A -106.5(9) . . . . ?
C2A C1A C10A C9A 72.6(8) . . . . ?
O1A C1A C10A C5A 134.3(8) . . . . ?
C2A C1A C10A C5A -46.7(8) . . . . ?
C11A C9A C10A C19A 88.9(8) . . . . ?
C8A C9A C10A C19A -141.3(7) . . . . ?
C11A C9A C10A C1A -153.5(7) . . . . ?
C8A C9A C10A C1A -23.8(8) . . . . ?
C11A C9A C10A C5A -38.0(9) . . . . ?
C8A C9A C10A C5A 91.8(7) . . . . ?
C6A C5A C10A C19A -28.1(9) . . . . ?
C4A C5A C10A C19A 101.4(8) . . . . ?
C6A C5A C10A C1A -149.1(7) . . . . ?
C4A C5A C10A C1A -19.5(9) . . . . ?
C6A C5A C10A C9A 96.6(7) . . . . ?
C4A C5A C10A C9A -133.9(7) . . . . ?
C8A C9A C11A C12A 44.0(9) . . . . ?
C10A C9A C11A C12A 173.7(6) . . . . ?
C9A C11A C12A C13A -59.5(9) . . . . ?
C11A C12A C13A C17A -64.9(9) . . . . ?
C11A C12A C13A C18A 175.7(7) . . . . ?
C11A C12A C13A C14A 60.3(8) . . . . ?
O6A C8A C14A C15A -56.0(8) . . . . ?
C30A C8A C14A C15A 54.5(8) . . . . ?
C9A C8A C14A C15A -178.7(6) . . . . ?
O6A C8A C14A C13A 166.5(6) . . . . ?
C30A C8A C14A C13A -82.9(8) . . . . ?
C9A C8A C14A C13A 43.9(9) . . . . ?
C17A C13A C14A C15A -64.5(10) . . . . ?
C18A C13A C14A C15A 59.5(9) . . . . ?
C12A C13A C14A C15A 174.7(7) . . . . ?
C17A C13A C14A C8A 68.1(9) . . . . ?
C18A C13A C14A C8A -167.9(7) . . . . ?
C12A C13A C14A C8A -52.6(8) . . . . ?
C8A C14A C15A C16A -40.4(10) . . . . ?
C13A C14A C15A C16A 96.1(9) . . . . ?
C30A O8A C16A O7A -177.3(8) . . . . ?
C30A O8A C16A C15A 1.1(12) . . . . ?
C14A C15A C16A O7A -168.5(8) . . . . ?
C14A C15A C16A O8A 13.2(12) . . . . ?
C1DA O9A C17A C20A 71.1(9) . . . . ?
C1DA O9A C17A C13A -160.9(7) . . . . ?
C18A C13A C17A O9A -69.0(8) . . . . ?
C12A C13A C17A O9A 172.5(6) . . . . ?
C14A C13A C17A O9A 54.3(9) . . . . ?
C18A C13A C17A C20A 54.7(9) . . . . ?
C12A C13A C17A C20A -63.8(9) . . . . ?
C14A C13A C17A C20A 178.0(7) . . . . ?
O9A C17A C20A C21A 38.1(12) . . . . ?
C13A C17A C20A C21A -85.0(11) . . . . ?
O9A C17A C20A C22A -143.0(9) . . . . ?
C13A C17A C20A C22A 93.9(11) . . . . ?
C23A O10A C21A C20A -1.4(12) . . . . ?
C22A C20A C21A O10A 0.8(12) . . . . ?
C17A C20A C21A O10A 179.9(8) . . . . ?
C21A C20A C22A C23A 0.2(12) . . . . ?
C17A C20A C22A C23A -178.9(9) . . . . ?
C20A C22A C23A O10A -1.1(13) . . . . ?
C21A O10A C23A C22A 1.5(12) . . . . ?
C16A O8A C30A C8A 14.7(10) . . . . ?
C16A O8A C30A C2A 139.1(7) . . . . ?
O6A C8A C30A O8A 69.9(8) . . . . ?
C14A C8A C30A O8A -43.6(9) . . . . ?
C9A C8A C30A O8A -173.7(6) . . . . ?
O6A C8A C30A C2A -51.7(7) . . . . ?
C14A C8A C30A C2A -165.3(6) . . . . ?
C9A C8A C30A C2A 64.7(8) . . . . ?
O2A C2A C30A O8A -24.1(9) . . . . ?
C1A C2A C30A O8A -146.6(6) . . . . ?
C3A C2A C30A O8A 96.9(7) . . . . ?
O2A C2A C30A C8A 102.3(7) . . . . ?
C1A C2A C30A C8A -20.1(8) . . . . ?
C3A C2A C30A C8A -136.7(7) . . . . ?
C3A O3A C1AA O11A -2.4(11) . . . . ?
C3A O3A C1AA C2AA -179.5(6) . . . . ?
O11A C1AA C2AA C3AA -97.5(11) . . . . ?
O3A C1AA C2AA C3AA 79.4(9) . . . . ?
O11A C1AA C2AA C4AA 22.4(12) . . . . ?
O3A C1AA C2AA C4AA -160.7(7) . . . . ?
C8A O6A C1CA O12A 0.6(13) . . . . ?
C8A O6A C1CA C2CA -179.2(7) . . . . ?
C17A O9A C1DA O13A 4.0(12) . . . . ?
C17A O9A C1DA C2DA -174.8(7) . . . . ?
O1B C1B C2B O2B 13.1(11) . . . . ?
C10B C1B C2B O2B -167.6(7) . . . . ?
O1B C1B C2B C3B -108.5(9) . . . . ?
C10B C1B C2B C3B 70.8(8) . . . . ?
O1B C1B C2B C30B 134.3(8) . . . . ?
C10B C1B C2B C30B -46.3(8) . . . . ?
C1AB O3B C3B C2B -124.9(7) . . . . ?
C1AB O3B C3B C4B 108.5(8) . . . . ?
O2B C2B C3B O3B 92.6(8) . . . . ?
C1B C2B C3B O3B -147.0(6) . . . . ?
C30B C2B C3B O3B -33.7(8) . . . . ?
O2B C2B C3B C4B -142.7(7) . . . . ?
C1B C2B C3B C4B -22.3(9) . . . . ?
C30B C2B C3B C4B 90.9(8) . . . . ?
O3B C3B C4B C29B -152.0(7) . . . . ?
C2B C3B C4B C29B 86.0(9) . . . . ?
O3B C3B C4B C28B -33.6(9) . . . . ?
C2B C3B C4B C28B -155.6(7) . . . . ?
O3B C3B C4B C5B 84.6(8) . . . . ?
C2B C3B C4B C5B -37.4(10) . . . . ?
C29B C4B C5B C6B 66.8(10) . . . . ?
C28B C4B C5B C6B -55.6(9) . . . . ?
C3B C4B C5B C6B -172.5(7) . . . . ?
C29B C4B C5B C10B -60.3(9) . . . . ?
C28B C4B C5B C10B 177.4(7) . . . . ?
C3B C4B C5B C10B 60.4(9) . . . . ?
C4B C5B C6B C7B 79.6(10) . . . . ?
C10B C5B C6B C7B -151.6(8) . . . . ?
C1BB O5B C7B O4B 0.6(18) . . . . ?
C1BB O5B C7B C6B 176.3(13) . . . . ?
C5B C6B C7B O4B -135.9(10) . . . . ?
C5B C6B C7B O5B 48.5(12) . . . . ?
C1CB O6B C8B C30B 174.8(6) . . . . ?
C1CB O6B C8B C14B -65.4(8) . . . . ?
C1CB O6B C8B C9B 58.9(9) . . . . ?
O6B C8B C9B C11B -157.8(7) . . . . ?
C30B C8B C9B C11B 89.2(8) . . . . ?
C14B C8B C9B C11B -38.6(9) . . . . ?
O6B C8B C9B C10B 73.7(8) . . . . ?
C30B C8B C9B C10B -39.2(8) . . . . ?
C14B C8B C9B C10B -167.1(6) . . . . ?
O1B C1B C10B C19B 7.6(11) . . . . ?
C2B C1B C10B C19B -171.8(7) . . . . ?
O1B C1B C10B C5B 130.7(9) . . . . ?
C2B C1B C10B C5B -48.7(8) . . . . ?
O1B C1B C10B C9B -106.9(9) . . . . ?
C2B C1B C10B C9B 73.8(8) . . . . ?
C6B C5B C10B C1B -146.7(7) . . . . ?
C4B C5B C10B C1B -18.3(9) . . . . ?
C6B C5B C10B C19B -27.4(10) . . . . ?
C4B C5B C10B C19B 101.0(8) . . . . ?
C6B C5B C10B C9B 96.6(8) . . . . ?
C4B C5B C10B C9B -135.0(7) . . . . ?
C11B C9B C10B C1B -152.9(7) . . . . ?
C8B C9B C10B C1B -25.1(8) . . . . ?
C11B C9B C10B C19B 92.3(8) . . . . ?
C8B C9B C10B C19B -139.9(7) . . . . ?
C11B C9B C10B C5B -35.1(9) . . . . ?
C8B C9B C10B C5B 92.7(8) . . . . ?
C8B C9B C11B C12B 46.0(9) . . . . ?
C10B C9B C11B C12B 172.8(7) . . . . ?
C9B C11B C12B C13B -61.1(9) . . . . ?
C11B C12B C13B C17B -63.5(9) . . . . ?
C11B C12B C13B C18B 176.0(7) . . . . ?
C11B C12B C13B C14B 60.6(8) . . . . ?
O6B C8B C14B C15B -59.0(7) . . . . ?
C30B C8B C14B C15B 54.4(8) . . . . ?
C9B C8B C14B C15B 179.8(6) . . . . ?
O6B C8B C14B C13B 165.6(6) . . . . ?
C30B C8B C14B C13B -81.0(9) . . . . ?
C9B C8B C14B C13B 44.4(9) . . . . ?
C17B C13B C14B C8B 67.7(9) . . . . ?
C18B C13B C14B C8B -168.0(7) . . . . ?
C12B C13B C14B C8B -52.4(8) . . . . ?
C17B C13B C14B C15B -62.8(9) . . . . ?
C18B C13B C14B C15B 61.5(9) . . . . ?
C12B C13B C14B C15B 177.1(7) . . . . ?
C8B C14B C15B C16B -40.7(9) . . . . ?
C13B C14B C15B C16B 94.2(9) . . . . ?
C30B O8B C16B O7B -174.7(7) . . . . ?
C30B O8B C16B C15B 7.3(11) . . . . ?
C14B C15B C16B O7B -166.4(8) . . . . ?
C14B C15B C16B O8B 11.4(11) . . . . ?
C1DB O9B C17B C20B 74.1(8) . . . . ?
C1DB O9B C17B C13B -159.6(6) . . . . ?
C18B C13B C17B O9B -62.1(8) . . . . ?
C12B C13B C17B O9B 178.5(6) . . . . ?
C14B C13B C17B O9B 61.2(8) . . . . ?
C18B C13B C17B C20B 60.6(9) . . . . ?
C12B C13B C17B C20B -58.8(9) . . . . ?
C14B C13B C17B C20B -176.1(7) . . . . ?
O9B C17B C20B C21B 41.7(11) . . . . ?
C13B C17B C20B C21B -80.6(10) . . . . ?
O9B C17B C20B C22B -137.4(8) . . . . ?
C13B C17B C20B C22B 100.3(10) . . . . ?
C22B C20B C21B O10B 0.7(10) . . . . ?
C17B C20B C21B O10B -178.6(8) . . . . ?
C23B O10B C21B C20B -0.7(10) . . . . ?
C21B C20B C22B C23B -0.4(11) . . . . ?
C17B C20B C22B C23B 178.9(8) . . . . ?
C20B C22B C23B O10B -0.1(11) . . . . ?
C21B O10B C23B C22B 0.5(10) . . . . ?
C16B O8B C30B C8B 7.3(10) . . . . ?
C16B O8B C30B C2B 133.1(7) . . . . ?
O6B C8B C30B O8B 74.7(8) . . . . ?
C14B C8B C30B O8B -40.0(9) . . . . ?
C9B C8B C30B O8B -168.6(6) . . . . ?
O6B C8B C30B C2B -48.0(8) . . . . ?
C14B C8B C30B C2B -162.7(6) . . . . ?
C9B C8B C30B C2B 68.7(8) . . . . ?
O2B C2B C30B O8B -32.9(8) . . . . ?
C1B C2B C30B O8B -152.7(6) . . . . ?
C3B C2B C30B O8B 93.2(7) . . . . ?
O2B C2B C30B C8B 95.3(8) . . . . ?
C1B C2B C30B C8B -24.5(9) . . . . ?
C3B C2B C30B C8B -138.6(7) . . . . ?
C3B O3B C1AB O11B -4.1(12) . . . . ?
C3B O3B C1AB C2AB -180.0(6) . . . . ?
O11B C1AB C2AB C3AB -100.3(11) . . . . ?
O3B C1AB C2AB C3AB 75.4(9) . . . . ?
O11B C1AB C2AB C4AB 22.7(13) . . . . ?
O3B C1AB C2AB C4AB -161.6(8) . . . . ?
C8B O6B C1CB O12B 1.4(12) . . . . ?
C8B O6B C1CB C2CB -178.6(7) . . . . ?
C17B O9B C1DB O13B 4.1(11) . . . . ?
C17B O9B C1DB C2DB -177.4(7) . . . . ?
