#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:00:06 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570801.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_1570801
loop_
_publ_author_name
'Yan, Dexiu'
'Matsuda, Yudai'
_publ_section_title
;
 Global genome mining-driven discovery of an unusual biosynthetic logic
 for fungal polyketide-terpenoid hybrids.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              3011
_journal_page_last               3017
_journal_paper_doi               10.1039/d3sc06001b
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26 H38 O6'
_chemical_formula_weight         446.56
_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_method           SHELXL-2016/6
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.62(4)
_cell_angle_beta                 110.74(4)
_cell_angle_gamma                93.69(4)
_cell_formula_units_Z            2
_cell_length_a                   9.061(12)
_cell_length_b                   11.978(12)
_cell_length_c                   12.657(16)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      74.33
_cell_measurement_theta_min      3.94
_cell_volume                     1202(3)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39390
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.785
_diffrn_reflns_theta_min         3.946
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 3646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0454
_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)+(0.0606P)²+0.1946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                8543
_reflns_number_total             9406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06001b2.cif
_cod_data_source_block           9_a
_cod_depositor_comments          'Adding full bibliography for 1570801.cif.'
_cod_database_code               1570801
_shelx_shelxl_version_number     2016/6
_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.
;
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
O1 O 0.8134(3) 0.4647(2) 0.3115(2) 0.0572(6) Uani 1 1 d . . . . .
O2 O 0.6242(4) 0.3073(2) 0.2642(2) 0.0595(7) Uani 1 1 d . . . . .
O3 O 0.3340(3) 0.4055(2) 0.3203(2) 0.0509(6) Uani 1 1 d . . . . .
O4 O 0.4693(2) 0.82990(18) 0.49781(18) 0.0361(4) Uani 1 1 d . . . . .
O5 O 0.9159(3) 0.8501(2) 0.5694(2) 0.0528(6) Uani 1 1 d . . . . .
H5 H 0.897664 0.810135 0.609228 0.079 Uiso 1 1 calc R U . . .
O6 O 0.2127(2) 0.91760(19) 0.57954(19) 0.0384(4) Uani 1 1 d . . . . .
H6 H 0.124345 0.894896 0.581564 0.058 Uiso 1 1 calc R U . . .
C1 C 0.6664(4) 0.4139(3) 0.2999(3) 0.0468(8) Uani 1 1 d . . . . .
C2 C 0.5859(4) 0.5112(3) 0.3413(3) 0.0384(6) Uani 1 1 d . . . . .
C3 C 0.4389(4) 0.5089(3) 0.3543(3) 0.0383(6) Uani 1 1 d . . . . .
C4 C 0.4008(4) 0.6164(3) 0.4089(3) 0.0374(6) Uani 1 1 d . . . . .
C5 C 0.5097(3) 0.7235(3) 0.4461(2) 0.0334(6) Uani 1 1 d . . . . .
C6 C 0.6537(3) 0.7283(3) 0.4296(3) 0.0353(6) Uani 1 1 d . . . . .
C7 C 0.6888(4) 0.6185(3) 0.3776(3) 0.0390(6) Uani 1 1 d . . . . .
C8 C 0.8367(4) 0.5933(3) 0.3560(3) 0.0506(8) Uani 1 1 d . . . . .
H8A H 0.847813 0.626221 0.295676 0.061 Uiso 1 1 calc R U . . .
H8B H 0.933901 0.628056 0.431670 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2653(6) 0.3391(4) 0.1932(4) 0.0716(13) Uani 1 1 d . . . . .
H9A H 0.183043 0.271405 0.176030 0.107 Uiso 1 1 calc R U . . .
H9B H 0.349714 0.309539 0.167332 0.107 Uiso 1 1 calc R U . . .
H9C H 0.216061 0.390983 0.149500 0.107 Uiso 1 1 calc R U . . .
C10 C 0.2450(4) 0.6165(3) 0.4258(4) 0.0503(8) Uani 1 1 d . . . . .
H10A H 0.227837 0.698652 0.451632 0.076 Uiso 1 1 calc R U . . .
H10B H 0.249052 0.581714 0.487411 0.076 Uiso 1 1 calc R U . . .
H10C H 0.156264 0.569121 0.349513 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7701(4) 0.8432(3) 0.4730(3) 0.0400(6) Uani 1 1 d . . . . .
H11A H 0.794981 0.850857 0.405131 0.048 Uiso 1 1 calc R U . . .
H11B H 0.719073 0.910786 0.500109 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5266(4) 0.8620(3) 0.6269(3) 0.0375(6) Uani 1 1 d . . . . .
H12A H 0.643851 0.864233 0.660875 0.045 Uiso 1 1 calc R U . . .
H12B H 0.472935 0.801349 0.646801 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4916(3) 0.9841(2) 0.6826(2) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.472200 1.022353 0.619981 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3319(4) 0.9728(3) 0.7011(3) 0.0369(6) Uani 1 1 d . . . . .
C15 C 0.3010(4) 1.0957(3) 0.7572(3) 0.0461(7) Uani 1 1 d . . . . .
H15A H 0.205777 1.086488 0.777183 0.055 Uiso 1 1 calc R U . . .
H15B H 0.276216 1.136651 0.697487 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4441(4) 1.1734(3) 0.8713(3) 0.0512(8) Uani 1 1 d . . . . .
H16A H 0.418258 1.252250 0.904457 0.061 Uiso 1 1 calc R U . . .
H16B H 0.467203 1.135006 0.933010 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5913(4) 1.1898(3) 0.8412(3) 0.0410(7) Uani 1 1 d . . . . .
H17 H 0.551443 1.214906 0.769134 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7307(5) 1.2939(3) 0.9366(3) 0.0504(8) Uani 1 1 d . . . . .
C19 C 0.8568(5) 1.3069(4) 0.8851(4) 0.0607(10) Uani 1 1 d . . . . .
H19A H 0.811488 1.336138 0.817255 0.073 Uiso 1 1 calc R U . . .
H19B H 0.950706 1.367913 0.948042 0.073 Uiso 1 1 calc R U . . .
C20 C 0.9135(5) 1.1928(4) 0.8410(4) 0.0598(10) Uani 1 1 d . . . . .
H20A H 0.972103 1.168673 0.910410 0.072 Uiso 1 1 calc R U . . .
H20B H 0.989078 1.206871 0.803822 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7736(4) 1.0926(3) 0.7493(3) 0.0453(7) Uani 1 1 d . . . . .
H21A H 0.815578 1.018523 0.726824 0.054 Uiso 1 1 calc R U . . .
H21B H 0.724927 1.112782 0.675657 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6409(4) 1.0684(3) 0.7944(3) 0.0355(6) Uani 1 1 d . . . . .
C23 C 0.3160(4) 0.8929(4) 0.7723(3) 0.0503(8) Uani 1 1 d . . . . .
H23A H 0.400438 0.925297 0.853795 0.075 Uiso 1 1 calc R U . . .
H23B H 0.327180 0.812092 0.731493 0.075 Uiso 1 1 calc R U . . .
H23C H 0.210364 0.890135 0.777116 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6648(6) 1.4102(4) 0.9584(5) 0.0763(13) Uani 1 1 d . . . . .
H24A H 0.754562 1.478555 1.002982 0.115 Uiso 1 1 calc R U . . .
H24B H 0.598948 1.409903 1.005349 0.115 Uiso 1 1 calc R U . . .
H24C H 0.598750 1.416242 0.880809 0.115 Uiso 1 1 calc R U . . .
C25 C 0.8076(5) 1.2784(4) 1.0597(3) 0.0588(10) Uani 1 1 d . . . . .
H25A H 0.879387 1.353073 1.119161 0.088 Uiso 1 1 calc R U . . .
H25B H 0.869341 1.214266 1.052517 0.088 Uiso 1 1 calc R U . . .
H25C H 0.723015 1.257973 1.085810 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7052(4) 1.0091(3) 0.8895(3) 0.0467(7) Uani 1 1 d . . . . .
H26A H 0.819427 1.043237 0.938303 0.070 Uiso 1 1 calc R U . . .
H26B H 0.691918 0.923003 0.849134 0.070 Uiso 1 1 calc R U . . .
H26C H 0.645066 1.023263 0.941702 0.070 Uiso 1 1 calc R U . . .
O7 O 0.9976(3) 0.5943(2) 0.6425(2) 0.0446(5) Uani 1 1 d . . . . .
O8 O 0.8546(3) 0.72467(19) 0.7045(2) 0.0435(5) Uani 1 1 d . . . . .
O9 O 0.5426(3) 0.5795(2) 0.6930(2) 0.0476(5) Uani 1 1 d . . . . .
O10 O 0.5009(2) 0.16612(17) 0.48489(19) 0.0375(4) Uani 1 1 d . . . . .
O11 O 0.9802(3) 0.2248(3) 0.5396(3) 0.0668(8) Uani 1 1 d . . . . .
H11 H 1.018407 0.170439 0.504329 0.100 Uiso 1 1 calc R U . . .
O12 O 0.1240(3) 0.0508(2) 0.4306(2) 0.0429(5) Uani 1 1 d . . . . .
H12 H 0.156924 0.006931 0.471285 0.064 Uiso 1 1 calc R U . . .
C27 C 0.8690(4) 0.6212(3) 0.6690(3) 0.0370(6) Uani 1 1 d . . . . .
C28 C 0.7637(3) 0.5099(3) 0.6423(3) 0.0346(6) Uani 1 1 d . . . . .
C29 C 0.6117(4) 0.4904(3) 0.6460(3) 0.0349(6) Uani 1 1 d . . . . .
C30 C 0.5229(4) 0.3742(3) 0.5932(3) 0.0358(6) Uani 1 1 d . . . . .
C31 C 0.5889(3) 0.2816(2) 0.5392(3) 0.0329(6) Uani 1 1 d . . . . .
C32 C 0.7438(4) 0.2982(3) 0.5415(3) 0.0343(6) Uani 1 1 d . . . . .
C33 C 0.8286(3) 0.4156(3) 0.5938(3) 0.0353(6) Uani 1 1 d . . . . .
C34 C 0.9885(4) 0.4656(3) 0.5998(3) 0.0432(7) Uani 1 1 d . . . . .
H34A H 1.077045 0.442351 0.656607 0.052 Uiso 1 1 calc R U . . .
H34B H 0.993499 0.437500 0.519315 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6305(5) 0.6538(3) 0.8167(3) 0.0556(9) Uani 1 1 d . . . . .
H35A H 0.557189 0.695103 0.848692 0.083 Uiso 1 1 calc R U . . .
H35B H 0.715439 0.712808 0.822070 0.083 Uiso 1 1 calc R U . . .
H35C H 0.678733 0.604383 0.863821 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3594(4) 0.3507(3) 0.5964(3) 0.0456(7) Uani 1 1 d . . . . .
H36A H 0.330289 0.266260 0.584516 0.068 Uiso 1 1 calc R U . . .
H36B H 0.279588 0.370264 0.532115 0.068 Uiso 1 1 calc R U . . .
H36C H 0.361907 0.400271 0.674674 0.068 Uiso 1 1 calc R U . . .
C37 C 0.8121(4) 0.1961(3) 0.4855(3) 0.0406(7) Uani 1 1 d . . . . .
H37A H 0.773406 0.123089 0.496720 0.049 Uiso 1 1 calc R U . . .
H37B H 0.775752 0.180376 0.397873 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3722(4) 0.1443(3) 0.3683(3) 0.0364(6) Uani 1 1 d . . . . .
H38A H 0.416304 0.163868 0.313398 0.044 Uiso 1 1 calc R U . . .
H38B H 0.292403 0.195082 0.377695 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2920(3) 0.0121(2) 0.3160(3) 0.0340(6) Uani 1 1 d . . . . .
H39 H 0.353385 -0.022458 0.377197 0.041 Uiso 1 1 calc R U . . .
C40 C 0.1177(4) -0.0054(3) 0.3099(3) 0.0381(6) Uani 1 1 d . . . . .
C41 C 0.0490(4) -0.1382(3) 0.2664(3) 0.0449(7) Uani 1 1 d . . . . .
H41A H -0.066546 -0.148737 0.252231 0.054 Uiso 1 1 calc R U . . .
H41B H 0.104090 -0.170024 0.330588 0.054 Uiso 1 1 calc R U . . .
C42 C 0.0670(4) -0.2106(3) 0.1504(3) 0.0478(8) Uani 1 1 d . . . . .
H42A H 0.024157 -0.296231 0.128521 0.057 Uiso 1 1 calc R U . . .
H42B H 0.003866 -0.184374 0.083696 0.057 Uiso 1 1 calc R U . . .
C43 C 0.2434(4) -0.1938(3) 0.1674(3) 0.0384(6) Uani 1 1 d . . . . .
H43 H 0.300430 -0.209559 0.243495 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2826(5) -0.2879(3) 0.0701(3) 0.0466(8) Uani 1 1 d . . . . .
C45 C 0.4641(5) -0.2626(3) 0.1036(3) 0.0557(9) Uani 1 1 d . . . . .
H45A H 0.519305 -0.281302 0.177238 0.067 Uiso 1 1 calc R U . . .
H45B H 0.488441 -0.316351 0.037805 0.067 Uiso 1 1 calc R U . . .
C46 C 0.5314(5) -0.1340(4) 0.1257(3) 0.0540(8) Uani 1 1 d . . . . .
H46A H 0.483715 -0.116407 0.050466 0.065 Uiso 1 1 calc R U . . .
H46B H 0.649286 -0.123170 0.149204 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4940(4) -0.0473(3) 0.2255(3) 0.0451(7) Uani 1 1 d . . . . .
H47A H 0.537264 0.035495 0.236980 0.054 Uiso 1 1 calc R U . . .
H47B H 0.549144 -0.061233 0.301901 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3122(3) -0.0605(3) 0.1974(3) 0.0341(6) Uani 1 1 d . . . . .
C49 C 0.0025(4) 0.0566(3) 0.2369(3) 0.0489(8) Uani 1 1 d . . . . .
H49A H -0.020583 0.017664 0.151104 0.073 Uiso 1 1 calc R U . . .
H49B H 0.051952 0.140719 0.262924 0.073 Uiso 1 1 calc R U . . .
H49C H -0.097820 0.051303 0.249734 0.073 Uiso 1 1 calc R U . . .
C50 C 0.2407(7) -0.4119(3) 0.0747(4) 0.0720(13) Uani 1 1 d . . . . .
H50A H 0.281914 -0.469742 0.024334 0.108 Uiso 1 1 calc R U . . .
H50B H 0.123720 -0.435724 0.044737 0.108 Uiso 1 1 calc R U . . .
H50C H 0.289857 -0.409501 0.158138 0.108 Uiso 1 1 calc R U . . .
C51 C 0.1898(5) -0.2929(4) -0.0588(3) 0.0566(9) Uani 1 1 d . . . . .
H51A H 0.211616 -0.359492 -0.115268 0.085 Uiso 1 1 calc R U . . .
H51B H 0.224090 -0.217900 -0.067267 0.085 Uiso 1 1 calc R U . . .
H51C H 0.074365 -0.304486 -0.076629 0.085 Uiso 1 1 calc R U . . .
C52 C 0.2342(4) -0.0121(3) 0.0942(3) 0.0428(7) Uani 1 1 d . . . . .
H52A H 0.289545 -0.029649 0.038887 0.064 Uiso 1 1 calc R U . . .
H52B H 0.243106 0.074474 0.128196 0.064 Uiso 1 1 calc R U . . .
H52C H 0.120445 -0.050382 0.050360 0.064 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
C1 O1 C8 111.1(3) . . ?
C3 O3 C9 115.1(3) . . ?
C5 O4 C12 111.2(2) . . ?
C11 O5 H5 109.5 . . ?
C14 O6 H6 109.5 . . ?
O2 C1 O1 121.3(3) . . ?
O2 C1 C2 130.9(4) . . ?
O1 C1 C2 107.7(3) . . ?
C7 C2 C3 120.7(3) . . ?
C7 C2 C1 108.0(3) . . ?
C3 C2 C1 131.2(3) . . ?
O3 C3 C4 118.5(3) . . ?
O3 C3 C2 122.8(3) . . ?
C4 C3 C2 118.7(3) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C10 119.9(3) . . ?
C5 C4 C10 121.3(3) . . ?
O4 C5 C6 118.0(3) . . ?
O4 C5 C4 118.5(3) . . ?
C6 C5 C4 123.4(3) . . ?
C7 C6 C5 115.6(3) . . ?
C7 C6 C11 121.7(3) . . ?
C5 C6 C11 122.5(3) . . ?
C2 C7 C6 122.6(3) . . ?
C2 C7 C8 108.7(3) . . ?
C6 C7 C8 128.6(3) . . ?
O1 C8 C7 104.3(3) . . ?
O1 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
O1 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 C6 112.7(3) . . ?
O5 C11 H11A 109.1 . . ?
C6 C11 H11A 109.1 . . ?
O5 C11 H11B 109.1 . . ?
C6 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 C13 110.1(2) . . ?
O4 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
O4 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 111.6(2) . . ?
C12 C13 C22 112.5(2) . . ?
C14 C13 C22 115.8(2) . . ?
C12 C13 H13 105.3 . . ?
C14 C13 H13 105.3 . . ?
C22 C13 H13 105.3 . . ?
O6 C14 C15 109.3(3) . . ?
O6 C14 C23 107.6(3) . . ?
C15 C14 C23 110.2(3) . . ?
O6 C14 C13 103.1(2) . . ?
C15 C14 C13 110.3(2) . . ?
C23 C14 C13 115.9(3) . . ?
C14 C15 C16 112.8(3) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 109.5(3) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 115.4(3) . . ?
C16 C17 C22 111.4(3) . . ?
C18 C17 C22 115.8(3) . . ?
C16 C17 H17 104.2 . . ?
C18 C17 H17 104.2 . . ?
C22 C17 H17 104.2 . . ?
C19 C18 C24 108.2(4) . . ?
C19 C18 C25 110.5(3) . . ?
C24 C18 C25 107.1(3) . . ?
C19 C18 C17 108.2(3) . . ?
C24 C18 C17 108.8(3) . . ?
C25 C18 C17 114.0(3) . . ?
C20 C19 C18 114.0(3) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 111.5(3) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 114.1(3) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C26 C22 C21 108.9(3) . . ?
C26 C22 C17 114.4(3) . . ?
C21 C22 C17 107.0(3) . . ?
C26 C22 C13 111.1(3) . . ?
C21 C22 C13 107.5(2) . . ?
C17 C22 C13 107.6(2) . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O7 C34 110.8(2) . . ?
C29 O9 C35 116.7(3) . . ?
C31 O10 C38 113.9(2) . . ?
C37 O11 H11 109.5 . . ?
C40 O12 H12 109.5 . . ?
O8 C27 O7 120.2(3) . . ?
O8 C27 C28 131.1(3) . . ?
O7 C27 C28 108.6(3) . . ?
C33 C28 C29 121.1(3) . . ?
C33 C28 C27 108.1(3) . . ?
C29 C28 C27 130.2(3) . . ?
O9 C29 C30 118.0(3) . . ?
O9 C29 C28 123.6(3) . . ?
C30 C29 C28 118.3(3) . . ?
C29 C30 C31 119.0(3) . . ?
C29 C30 C36 119.4(3) . . ?
C31 C30 C36 121.6(3) . . ?
O10 C31 C32 117.1(3) . . ?
O10 C31 C30 119.5(3) . . ?
C32 C31 C30 123.4(3) . . ?
C31 C32 C33 116.0(3) . . ?
C31 C32 C37 121.9(3) . . ?
C33 C32 C37 122.1(3) . . ?
C28 C33 C32 121.9(3) . . ?
C28 C33 C34 108.2(3) . . ?
C32 C33 C34 129.6(3) . . ?
O7 C34 C33 103.9(3) . . ?
O7 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
O7 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
O9 C35 H35A 109.5 . . ?
O9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O11 C37 C32 109.5(3) . . ?
O11 C37 H37A 109.8 . . ?
C32 C37 H37A 109.8 . . ?
O11 C37 H37B 109.8 . . ?
C32 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O10 C38 C39 108.1(2) . . ?
O10 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O10 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C38 C39 C40 112.0(3) . . ?
C38 C39 C48 113.9(2) . . ?
C40 C39 C48 115.0(2) . . ?
C38 C39 H39 104.9 . . ?
C40 C39 H39 104.9 . . ?
C48 C39 H39 104.9 . . ?
O12 C40 C41 109.0(2) . . ?
O12 C40 C49 103.1(3) . . ?
C41 C40 C49 110.9(3) . . ?
O12 C40 C39 107.8(2) . . ?
C41 C40 C39 109.6(3) . . ?
C49 C40 C39 116.0(3) . . ?
C40 C41 C42 113.4(3) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 110.6(3) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C48 110.6(3) . . ?
C42 C43 C44 115.0(3) . . ?
C48 C43 C44 116.7(3) . . ?
C42 C43 H43 104.3 . . ?
C48 C43 H43 104.3 . . ?
C44 C43 H43 104.3 . . ?
C51 C44 C45 110.9(3) . . ?
C51 C44 C50 107.5(3) . . ?
C45 C44 C50 106.8(4) . . ?
C51 C44 C43 114.2(3) . . ?
C45 C44 C43 108.4(3) . . ?
C50 C44 C43 108.7(3) . . ?
C46 C45 C44 113.7(3) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 110.7(3) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 112.9(3) . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C52 108.0(3) . . ?
C47 C48 C43 108.2(3) . . ?
C52 C48 C43 114.2(2) . . ?
C47 C48 C39 107.8(2) . . ?
C52 C48 C39 111.9(3) . . ?
C43 C48 C39 106.5(2) . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O1 C1 1.367(5) . ?
O1 C8 1.444(5) . ?
O2 C1 1.203(5) . ?
O3 C3 1.364(4) . ?
O3 C9 1.435(5) . ?
O4 C5 1.383(4) . ?
O4 C12 1.443(4) . ?
O5 C11 1.422(4) . ?
O5 H5 0.8400 . ?
O6 C14 1.445(4) . ?
O6 H6 0.8400 . ?
C1 C2 1.475(5) . ?
C2 C7 1.384(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.393(4) . ?
C4 C5 1.408(4) . ?
C4 C10 1.501(5) . ?
C5 C6 1.394(4) . ?
C6 C7 1.394(5) . ?
C6 C11 1.500(4) . ?
C7 C8 1.492(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.550(4) . ?
C13 C22 1.567(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.520(5) . ?
C14 C23 1.532(4) . ?
C15 C16 1.529(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.554(5) . ?
C17 C22 1.555(4) . ?
C17 H17 1.0000 . ?
C18 C19 1.524(6) . ?
C18 C24 1.537(6) . ?
C18 C25 1.540(6) . ?
C19 C20 1.508(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.549(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.538(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 C27 1.354(4) . ?
O7 C34 1.457(4) . ?
O8 C27 1.217(4) . ?
O9 C29 1.361(4) . ?
O9 C35 1.435(5) . ?
O10 C31 1.384(4) . ?
O10 C38 1.454(4) . ?
O11 C37 1.399(4) . ?
O11 H11 0.8400 . ?
O12 C40 1.449(4) . ?
O12 H12 0.8400 . ?
C27 C28 1.463(4) . ?
C28 C33 1.386(4) . ?
C28 C29 1.400(4) . ?
C29 C30 1.394(4) . ?
C30 C31 1.405(4) . ?
C30 C36 1.507(5) . ?
C31 C32 1.393(4) . ?
C32 C33 1.394(4) . ?
C32 C37 1.505(4) . ?
C33 C34 1.498(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.533(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.551(5) . ?
C39 C48 1.571(4) . ?
C39 H39 1.0000 . ?
C40 C41 1.523(5) . ?
C40 C49 1.525(5) . ?
C41 C42 1.534(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.527(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.556(4) . ?
C43 C44 1.560(5) . ?
C43 H43 1.0000 . ?
C44 C51 1.528(5) . ?
C44 C45 1.530(6) . ?
C44 C50 1.532(5) . ?
C45 C46 1.523(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.530(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.543(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C52 1.549(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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
C8 O1 C1 O2 -179.9(3) . . . . ?
C8 O1 C1 C2 -1.6(4) . . . . ?
O2 C1 C2 C7 177.6(4) . . . . ?
O1 C1 C2 C7 -0.4(4) . . . . ?
O2 C1 C2 C3 1.8(6) . . . . ?
O1 C1 C2 C3 -176.2(3) . . . . ?
C9 O3 C3 C4 117.4(4) . . . . ?
C9 O3 C3 C2 -65.4(4) . . . . ?
C7 C2 C3 O3 -179.8(3) . . . . ?
C1 C2 C3 O3 -4.4(5) . . . . ?
C7 C2 C3 C4 -2.5(4) . . . . ?
C1 C2 C3 C4 172.8(3) . . . . ?
O3 C3 C4 C5 178.9(3) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
O3 C3 C4 C10 -1.6(5) . . . . ?
C2 C3 C4 C10 -179.0(3) . . . . ?
C12 O4 C5 C6 -91.9(3) . . . . ?
C12 O4 C5 C4 90.5(3) . . . . ?
C3 C4 C5 O4 178.6(3) . . . . ?
C10 C4 C5 O4 -0.8(4) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C10 C4 C5 C6 -178.3(3) . . . . ?
O4 C5 C6 C7 179.8(2) . . . . ?
C4 C5 C6 C7 -2.8(4) . . . . ?
O4 C5 C6 C11 4.2(4) . . . . ?
C4 C5 C6 C11 -178.3(3) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C1 C2 C7 C6 -175.5(3) . . . . ?
C3 C2 C7 C8 178.5(3) . . . . ?
C1 C2 C7 C8 2.2(4) . . . . ?
C5 C6 C7 C2 1.8(4) . . . . ?
C11 C6 C7 C2 177.3(3) . . . . ?
C5 C6 C7 C8 -175.4(3) . . . . ?
C11 C6 C7 C8 0.2(5) . . . . ?
C1 O1 C8 C7 2.8(4) . . . . ?
C2 C7 C8 O1 -3.0(4) . . . . ?
C6 C7 C8 O1 174.4(3) . . . . ?
C7 C6 C11 O5 -63.6(4) . . . . ?
C5 C6 C11 O5 111.6(3) . . . . ?
C5 O4 C12 C13 175.8(2) . . . . ?
O4 C12 C13 C14 95.0(3) . . . . ?
O4 C12 C13 C22 -132.8(2) . . . . ?
C12 C13 C14 O6 -63.7(3) . . . . ?
C22 C13 C14 O6 165.8(2) . . . . ?
C12 C13 C14 C15 179.7(2) . . . . ?
C22 C13 C14 C15 49.1(3) . . . . ?
C12 C13 C14 C23 53.6(3) . . . . ?
C22 C13 C14 C23 -77.0(3) . . . . ?
O6 C14 C15 C16 -164.8(3) . . . . ?
C23 C14 C15 C16 77.2(4) . . . . ?
C13 C14 C15 C16 -52.1(4) . . . . ?
C14 C15 C16 C17 59.5(4) . . . . ?
C15 C16 C17 C18 163.2(3) . . . . ?
C15 C16 C17 C22 -62.1(4) . . . . ?
C16 C17 C18 C19 -173.0(3) . . . . ?
C22 C17 C18 C19 54.3(4) . . . . ?
C16 C17 C18 C24 -55.7(5) . . . . ?
C22 C17 C18 C24 171.6(3) . . . . ?
C16 C17 C18 C25 63.7(4) . . . . ?
C22 C17 C18 C25 -69.0(4) . . . . ?
C24 C18 C19 C20 -170.9(3) . . . . ?
C25 C18 C19 C20 72.2(4) . . . . ?
C17 C18 C19 C20 -53.2(4) . . . . ?
C18 C19 C20 C21 55.0(5) . . . . ?
C19 C20 C21 C22 -54.9(5) . . . . ?
C20 C21 C22 C26 -71.6(4) . . . . ?
C20 C21 C22 C17 52.6(4) . . . . ?
C20 C21 C22 C13 168.0(3) . . . . ?
C16 C17 C22 C26 -67.4(4) . . . . ?
C18 C17 C22 C26 67.1(4) . . . . ?
C16 C17 C22 C21 171.8(3) . . . . ?
C18 C17 C22 C21 -53.7(4) . . . . ?
C16 C17 C22 C13 56.6(3) . . . . ?
C18 C17 C22 C13 -168.9(3) . . . . ?
C12 C13 C22 C26 -55.0(3) . . . . ?
C14 C13 C22 C26 75.1(3) . . . . ?
C12 C13 C22 C21 64.0(3) . . . . ?
C14 C13 C22 C21 -165.8(3) . . . . ?
C12 C13 C22 C17 179.0(2) . . . . ?
C14 C13 C22 C17 -50.9(3) . . . . ?
C34 O7 C27 O8 -178.9(3) . . . . ?
C34 O7 C27 C28 -1.3(3) . . . . ?
O8 C27 C28 C33 174.5(3) . . . . ?
O7 C27 C28 C33 -2.8(3) . . . . ?
O8 C27 C28 C29 2.7(6) . . . . ?
O7 C27 C28 C29 -174.7(3) . . . . ?
C35 O9 C29 C30 125.3(3) . . . . ?
C35 O9 C29 C28 -58.0(4) . . . . ?
C33 C28 C29 O9 179.7(3) . . . . ?
C27 C28 C29 O9 -9.4(5) . . . . ?
C33 C28 C29 C30 -3.6(4) . . . . ?
C27 C28 C29 C30 167.3(3) . . . . ?
O9 C29 C30 C31 177.1(3) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
O9 C29 C30 C36 -3.5(4) . . . . ?
C28 C29 C30 C36 179.7(3) . . . . ?
C38 O10 C31 C32 -107.0(3) . . . . ?
C38 O10 C31 C30 75.8(3) . . . . ?
C29 C30 C31 O10 -179.0(3) . . . . ?
C36 C30 C31 O10 1.5(4) . . . . ?
C29 C30 C31 C32 4.0(4) . . . . ?
C36 C30 C31 C32 -175.4(3) . . . . ?
O10 C31 C32 C33 178.4(3) . . . . ?
C30 C31 C32 C33 -4.6(4) . . . . ?
O10 C31 C32 C37 1.3(4) . . . . ?
C30 C31 C32 C37 178.3(3) . . . . ?
C29 C28 C33 C32 3.0(4) . . . . ?
C27 C28 C33 C32 -169.7(3) . . . . ?
C29 C28 C33 C34 178.3(3) . . . . ?
C27 C28 C33 C34 5.6(3) . . . . ?
C31 C32 C33 C28 1.0(4) . . . . ?
C37 C32 C33 C28 178.1(3) . . . . ?
C31 C32 C33 C34 -173.1(3) . . . . ?
C37 C32 C33 C34 4.0(5) . . . . ?
C27 O7 C34 C33 4.5(3) . . . . ?
C28 C33 C34 O7 -6.1(3) . . . . ?
C32 C33 C34 O7 168.6(3) . . . . ?
C31 C32 C37 O11 -156.5(3) . . . . ?
C33 C32 C37 O11 26.6(4) . . . . ?
C31 O10 C38 C39 176.8(2) . . . . ?
O10 C38 C39 C40 112.1(3) . . . . ?
O10 C38 C39 C48 -115.3(3) . . . . ?
C38 C39 C40 O12 -57.2(3) . . . . ?
C48 C39 C40 O12 170.7(2) . . . . ?
C38 C39 C40 C41 -175.7(2) . . . . ?
C48 C39 C40 C41 52.1(3) . . . . ?
C38 C39 C40 C49 57.8(4) . . . . ?
C48 C39 C40 C49 -74.3(4) . . . . ?
O12 C40 C41 C42 -168.8(3) . . . . ?
C49 C40 C41 C42 78.3(4) . . . . ?
C39 C40 C41 C42 -51.0(4) . . . . ?
C40 C41 C42 C43 57.0(4) . . . . ?
C41 C42 C43 C48 -61.2(3) . . . . ?
C41 C42 C43 C44 164.0(3) . . . . ?
C42 C43 C44 C51 58.7(4) . . . . ?
C48 C43 C44 C51 -73.3(4) . . . . ?
C42 C43 C44 C45 -177.1(3) . . . . ?
C48 C43 C44 C45 50.9(4) . . . . ?
C42 C43 C44 C50 -61.4(4) . . . . ?
C48 C43 C44 C50 166.6(3) . . . . ?
C51 C44 C45 C46 73.7(4) . . . . ?
C50 C44 C45 C46 -169.5(3) . . . . ?
C43 C44 C45 C46 -52.5(4) . . . . ?
C44 C45 C46 C47 57.5(4) . . . . ?
C45 C46 C47 C48 -57.7(4) . . . . ?
C46 C47 C48 C52 -70.8(4) . . . . ?
C46 C47 C48 C43 53.3(4) . . . . ?
C46 C47 C48 C39 168.1(3) . . . . ?
C42 C43 C48 C47 174.7(2) . . . . ?
C44 C43 C48 C47 -51.4(3) . . . . ?
C42 C43 C48 C52 -65.0(3) . . . . ?
C44 C43 C48 C52 68.9(4) . . . . ?
C42 C43 C48 C39 59.0(3) . . . . ?
C44 C43 C48 C39 -167.0(3) . . . . ?
C38 C39 C48 C47 57.0(3) . . . . ?
C40 C39 C48 C47 -171.8(2) . . . . ?
C38 C39 C48 C52 -61.6(3) . . . . ?
C40 C39 C48 C52 69.6(3) . . . . ?
C38 C39 C48 C43 172.9(2) . . . . ?
C40 C39 C48 C43 -55.9(3) . . . . ?
