#------------------------------------------------------------------------------
#$Date: 2021-09-04 03:18:41 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564533.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_1564533
loop_
_publ_author_name
'He, Juan'
'Ma, Rui'
'Li, Zheng-Hui'
'Feng, Tao'
'Liu, Ji-Kai'
_publ_section_title
;
 Taccachatrones A-G, Highly Oxidized Steroids from the Rhizomes of
 Tacca chantrierii and Their Cytotoxicity Assessment.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2265
_journal_page_last               2271
_journal_paper_doi               10.1021/acs.jnatprod.1c00342
_journal_volume                  84
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C29 H40 O10'
_chemical_formula_weight         548.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.807(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7785(6)
_cell_length_b                   9.1111(4)
_cell_length_c                   23.6073(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      77.1254
_cell_measurement_theta_min      3.2302
_cell_volume                     2942.7(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48636
_diffrn_reflns_theta_full        79.61
_diffrn_reflns_theta_max         79.61
_diffrn_reflns_theta_min         3.23
_diffrn_source_type              'Cu K\a'
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.180
_refine_ls_abs_structure_details
;

Flack x determined using 2710 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11905
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0672
_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)+(0.1159P)²+0.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                8688
_reflns_number_total             11905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np1c00342_si_002.cif
_cod_data_source_block           LMJG91
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1564533
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.8892(2) 0.5073(3) 0.39565(16) 0.0636(7) Uani d . . . 1 . .
C C1 0.9001(3) 0.6630(5) 0.3846(2) 0.0607(10) Uani d . . . 1 . .
H H1 0.947449 0.703155 0.414902 0.073 Uiso calc U . R 1 . .
O O2 1.0472(4) 0.4813(7) 0.4191(5) 0.180(5) Uani d . . . 1 . .
C C2 0.9399(4) 0.6848(7) 0.3292(3) 0.0767(14) Uani d . . . 1 . .
H H2 1.008954 0.712939 0.33155 0.092 Uiso calc U . R 1 . .
O O3 0.9057(4) 0.5842(6) 0.28449(19) 0.0903(12) Uani d . . . 1 . .
C C3 0.8778(5) 0.7335(8) 0.2787(3) 0.0874(17) Uani d . . . 1 . .
H H3 0.910783 0.790056 0.251351 0.105 Uiso calc U . R 1 . .
O O4 0.7121(3) 0.5552(3) 0.32677(13) 0.0617(7) Uani d . . . 1 . .
H H4 0.699942 0.534313 0.292883 0.093 Uiso calc U . R 1 . .
C C4 0.7722(4) 0.7701(7) 0.2802(2) 0.0719(13) Uani d . . . 1 . .
H H4A 0.734694 0.731726 0.246059 0.086 Uiso calc U . R 1 . .
H H4B 0.764737 0.875943 0.279799 0.086 Uiso calc U . R 1 . .
O O5 0.5636(3) 0.7511(4) 0.28640(13) 0.0660(8) Uani d . . . 1 . .
H H5 0.594883 0.72544 0.260621 0.099 Uiso calc U . DR 1 . .
C C5 0.7302(3) 0.7086(5) 0.33245(18) 0.0559(9) Uani d . . . 1 . .
O O6 0.5205(2) 0.6341(4) 0.38621(13) 0.0619(7) Uani d . . . 1 . .
C C6 0.6275(3) 0.7761(5) 0.33593(17) 0.0558(9) Uani d . . . 1 . .
H H6 0.635521 0.882479 0.340621 0.067 Uiso calc U . R 1 . .
O O7 0.7546(2) 0.5006(3) 0.55213(13) 0.0568(7) Uani d . . . 1 . .
C C7 0.5893(3) 0.7164(4) 0.38894(17) 0.0513(8) Uani d . . . 1 . .
O O8 0.9041(4) 0.4532(6) 0.5956(3) 0.117(2) Uani d . . . 1 . .
C C8 0.6525(3) 0.7582(4) 0.44354(16) 0.0471(7) Uani d . . . 1 . .
H H8 0.661284 0.864919 0.444662 0.057 Uiso calc U . R 1 . .
C C9 0.7531(3) 0.6834(4) 0.44065(17) 0.0486(8) Uani d . . . 1 . .
H H9 0.740057 0.578572 0.434248 0.058 Uiso calc U . R 1 . .
O O9 0.4564(3) 0.8354(5) 0.47705(15) 0.0739(10) Uani d . . . 1 . .
O O10 0.3674(4) 0.6389(5) 0.68955(18) 0.0865(12) Uani d . . . 1 . .
H H10 0.324286 0.698898 0.693375 0.13 Uiso calc U . R 1 . .
C C10 0.8005(3) 0.7398(4) 0.38821(18) 0.0524(8) Uani d . . . 1 . .
C C11 0.8208(3) 0.6957(5) 0.49729(19) 0.0560(9) Uani d . . . 1 . .
H H11A 0.87672 0.632188 0.495211 0.067 Uiso calc U . R 1 . .
H H11B 0.844861 0.795685 0.501152 0.067 Uiso calc U . R 1 . .
C C12 0.7743(3) 0.6563(4) 0.55088(17) 0.0535(8) Uani d . . . 1 . .
H H12 0.819693 0.682394 0.584525 0.064 Uiso calc U . R 1 . .
C C13 0.6781(3) 0.7366(4) 0.55358(17) 0.0513(8) Uani d . . . 1 . .
C C14 0.6109(3) 0.7089(4) 0.49705(15) 0.0462(7) Uani d . . . 1 . .
H H14 0.601573 0.602478 0.493818 0.055 Uiso calc U . R 1 . .
C C15 0.5147(3) 0.7730(4) 0.51025(18) 0.0519(8) Uani d . . . 1 . .
C C16 0.5125(3) 0.7582(4) 0.57380(17) 0.0535(8) Uani d . . . 1 . .
H H16 0.518814 0.858239 0.589042 0.064 Uiso calc U . R 1 . .
C C18 0.7018(4) 0.9011(5) 0.5636(2) 0.0620(10) Uani d . . . 1 . .
H H18A 0.740029 0.935694 0.534898 0.093 Uiso calc U . R 1 . .
H H18B 0.737999 0.913784 0.600613 0.093 Uiso calc U . R 1 . .
H H18C 0.642005 0.956077 0.561594 0.093 Uiso calc U . R 1 . .
C C17 0.6083(3) 0.6803(4) 0.59581(16) 0.0528(8) Uani d . . . 1 . .
H H17 0.597792 0.575646 0.587626 0.063 Uiso calc U . R 1 . .
C C23 0.4426(4) 0.7072(5) 0.6622(2) 0.0674(12) Uani d . . . 1 . .
H H23 0.443777 0.811985 0.671689 0.081 Uiso calc U . R 1 . .
C C22 0.5393(5) 0.6407(6) 0.68650(19) 0.0723(13) Uani d . . . 1 . .
H H22A 0.534955 0.535098 0.681674 0.087 Uiso calc U . R 1 . .
H H22B 0.549052 0.660396 0.727157 0.087 Uiso calc U . R 1 . .
C C21 0.7175(6) 0.6064(9) 0.6858(2) 0.0904(18) Uani d . . . 1 . .
H H21A 0.713006 0.508205 0.670952 0.136 Uiso calc U . R 1 . .
H H21B 0.719767 0.603372 0.726605 0.136 Uiso calc U . R 1 . .
H H21C 0.775727 0.652198 0.675677 0.136 Uiso calc U . R 1 . .
C C20 0.6284(4) 0.6942(6) 0.66076(19) 0.0654(11) Uani d . . . 1 . .
H H20 0.639125 0.797887 0.670613 0.078 Uiso calc U . R 1 . .
C C1A 0.1178(5) 0.4751(7) 0.1533(3) 0.093(2) Uani d . . . 1 . .
H H1A 0.06555 0.524289 0.128575 0.111 Uiso calc U . R 1 . .
O O1A 0.1231(3) 0.3225(5) 0.1351(3) 0.0956(15) Uani d . . . 1 . .
C C19 0.8254(4) 0.9052(5) 0.3933(2) 0.0624(10) Uani d . . . 1 . .
H H19A 0.871 0.92987 0.367103 0.094 Uiso calc U . R 1 . .
H H19B 0.853808 0.926608 0.431556 0.094 Uiso calc U . R 1 . .
H H19C 0.76675 0.96178 0.384546 0.094 Uiso calc U . R 1 . .
C C28 0.8234(4) 0.4137(5) 0.5784(2) 0.0686(12) Uani d . . . 1 . .
C C27 0.9444(6) 0.2738(8) 0.4233(6) 0.128(4) Uani d . . . 1 . .
H H27A 0.914345 0.22996 0.388593 0.191 Uiso calc U . R 1 . .
H H27B 0.900179 0.269348 0.451732 0.191 Uiso calc U . R 1 . .
H H27C 1.003272 0.221583 0.436497 0.191 Uiso calc U . R 1 . .
C C26 0.9686(4) 0.4313(7) 0.4123(4) 0.099(2) Uani d . . . 1 . .
C C25 0.3277(4) 0.7605(7) 0.5742(3) 0.0769(14) Uani d . . . 1 . .
H H25A 0.314439 0.738549 0.534275 0.115 Uiso calc U . R 1 . .
H H25B 0.331199 0.864997 0.579409 0.115 Uiso calc U . R 1 . .
H H25C 0.276391 0.721543 0.593936 0.115 Uiso calc U . R 1 . .
C C24 0.4241(4) 0.6921(5) 0.59787(19) 0.0579(9) Uani d . . . 1 . .
H H24 0.421478 0.587217 0.588547 0.069 Uiso calc U . R 1 . .
C C29 0.7853(6) 0.2606(6) 0.5846(3) 0.0889(17) Uani d . . . 1 . .
H H29A 0.731484 0.243193 0.55567 0.133 Uiso calc U . R 1 . .
H H29B 0.763737 0.249752 0.621573 0.133 Uiso calc U . R 1 . .
H H29C 0.836407 0.191155 0.580506 0.133 Uiso calc U . R 1 . .
C C2A 0.0921(8) 0.4783(10) 0.2142(5) 0.125(4) Uani d . . . 1 . .
H H2A 0.024025 0.502148 0.218534 0.15 Uiso calc U . R 1 . .
O O2A -0.0366(6) 0.3049(11) 0.1134(7) 0.195(5) Uani d . . . 1 . .
C C3A 0.1623(9) 0.5108(13) 0.2624(4) 0.137(4) Uani d . . . 1 . .
H H3A 0.136759 0.554935 0.295487 0.164 Uiso calc U . R 1 . .
O O3A 0.1348(6) 0.3636(8) 0.2497(3) 0.142(3) Uani d . . . 1 . .
C C5A 0.2937(5) 0.5033(6) 0.1951(2) 0.0758(14) Uani d . . . 1 . .
O O5A 0.4654(4) 0.5084(5) 0.23146(14) 0.0939(14) Uani d . . . 1 . .
H H5A 0.459016 0.552056 0.261172 0.141 Uiso calc U . DR 1 . .
C C4A 0.2645(8) 0.5536(9) 0.2528(3) 0.109(3) Uani d . . . 1 . .
H H4AA 0.309944 0.511873 0.283092 0.13 Uiso calc U . R 1 . .
H H4AB 0.270389 0.659565 0.255322 0.13 Uiso calc U . R 1 . .
O O4A 0.3081(4) 0.3480(4) 0.19527(19) 0.0794(11) Uani d . . . 1 . .
H H4A1 0.366594 0.330018 0.196302 0.119 Uiso calc U . R 1 . .
C C6A 0.3957(5) 0.5608(6) 0.18741(18) 0.0751(15) Uani d . . . 1 . .
H H6A 0.394702 0.668287 0.189011 0.09 Uiso calc U . R 1 . .
O O6A 0.4867(3) 0.4300(4) 0.12387(15) 0.0720(9) Uani d . . . 1 . .
C C7A 0.4211(4) 0.5139(5) 0.12896(18) 0.0606(10) Uani d . . . 1 . .
O O7A 0.2208(3) 0.3431(4) -0.02672(16) 0.0706(9) Uani d . . . 1 . .
C C8A 0.3514(4) 0.5725(5) 0.07981(17) 0.0563(9) Uani d . . . 1 . .
H H8A 0.347706 0.679569 0.08275 0.068 Uiso calc U . R 1 . .
O O8A 0.0631(6) 0.3062(8) -0.0593(5) 0.170(4) Uani d . . . 1 . .
C C9A 0.2496(4) 0.5044(5) 0.08776(19) 0.0594(10) Uani d . . . 1 . .
H H9A 0.259021 0.397792 0.089349 0.071 Uiso calc U . R 1 . .
O O9A 0.5435(3) 0.6361(6) 0.03264(15) 0.0824(11) Uani d . . . 1 . .
C C10A 0.2155(5) 0.5493(6) 0.1455(2) 0.0714(13) Uani d . . . 1 . .
O O10A 0.5599(4) 0.4195(5) -0.18900(16) 0.0844(12) Uani d . . . 1 . .
H H10A 0.53297 0.406901 -0.221509 0.127 Uiso calc U . R 1 . .
C C11A 0.1718(4) 0.5343(6) 0.0364(2) 0.0688(11) Uani d . . . 1 . .
H H11C 0.114257 0.475792 0.040614 0.083 Uiso calc U . R 1 . .
H H11D 0.15287 0.636765 0.036914 0.083 Uiso calc U . R 1 . .
C C12A 0.2061(4) 0.4997(5) -0.0214(2) 0.0637(10) Uani d . . . 1 . .
H H12A 0.156102 0.532197 -0.051821 0.076 Uiso calc U . R 1 . .
C C13A 0.3028(3) 0.5757(4) -0.02872(16) 0.0544(9) Uani d . . . 1 . .
C C14A 0.3793(3) 0.5316(5) 0.02186(16) 0.0532(9) Uani d . . . 1 . .
H H14A 0.38274 0.424174 0.021256 0.064 Uiso calc U . R 1 . .
C C15A 0.4744(4) 0.5862(5) 0.00247(19) 0.0592(10) Uani d . . . 1 . .
C C16A 0.4618(4) 0.5801(5) -0.06264(16) 0.0580(10) Uani d . . . 1 . .
H H16A 0.462288 0.682041 -0.075856 0.07 Uiso calc U . R 1 . .
C C17A 0.3572(4) 0.5237(5) -0.07833(17) 0.0581(10) Uani d . . . 1 . .
H H17A 0.360564 0.416445 -0.075748 0.07 Uiso calc U . R 1 . .
C C18A 0.2843(4) 0.7429(5) -0.0326(2) 0.0650(11) Uani d . . . 1 . .
H H18D 0.344618 0.792806 -0.036213 0.097 Uiso calc U . R 1 . .
H H18E 0.258823 0.77583 0.001379 0.097 Uiso calc U . R 1 . .
H H18F 0.237988 0.763961 -0.065201 0.097 Uiso calc U . R 1 . .
C C19A 0.1952(6) 0.7157(6) 0.1479(3) 0.090(2) Uani d . . . 1 . .
H H19D 0.255961 0.76828 0.151428 0.135 Uiso calc U . R 1 . .
H H19E 0.161159 0.736823 0.180137 0.135 Uiso calc U . R 1 . .
H H19F 0.155759 0.745431 0.113515 0.135 Uiso calc U . R 1 . .
C C20A 0.3232(5) 0.5599(6) -0.14049(19) 0.0741(14) Uani d . . . 1 . .
H H20A 0.331367 0.665593 -0.146106 0.089 Uiso calc U . R 1 . .
C C21A 0.2175(6) 0.5195(10) -0.1607(2) 0.099(2) Uani d . . . 1 . .
H H21D 0.20319 0.54164 -0.200548 0.149 Uiso calc U . R 1 . .
H H21E 0.174713 0.574843 -0.139485 0.149 Uiso calc U . R 1 . .
H H21F 0.207915 0.416544 -0.154709 0.149 Uiso calc U . R 1 . .
C C22A 0.3932(5) 0.4781(6) -0.17520(19) 0.0726(13) Uani d . . . 1 . .
H H22C 0.383843 0.373414 -0.170782 0.087 Uiso calc U . R 1 . .
H H22D 0.376405 0.501663 -0.215233 0.087 Uiso calc U . R 1 . .
C C23A 0.5005(5) 0.5140(5) -0.15829(19) 0.0702(13) Uani d . . . 1 . .
H H23A 0.511864 0.615667 -0.169328 0.084 Uiso calc U . R 1 . .
C C24A 0.5356(4) 0.4972(5) -0.09447(19) 0.0626(11) Uani d . . . 1 . .
H H24A 0.533377 0.392946 -0.084468 0.075 Uiso calc U . R 1 . .
C C25A 0.6392(5) 0.5511(7) -0.0803(2) 0.0784(14) Uani d . . . 1 . .
H H25D 0.680858 0.501736 -0.104006 0.118 Uiso calc U . R 1 . .
H H25E 0.661125 0.530854 -0.04093 0.118 Uiso calc U . R 1 . .
H H25F 0.641501 0.654919 -0.086871 0.118 Uiso calc U . R 1 . .
C C27A 0.0630(9) 0.0961(12) 0.1002(10) 0.210(9) Uani d . . . 1 . .
H H27D 0.005956 0.054082 0.079078 0.316 Uiso calc U . R 1 . .
H H27E 0.081331 0.039 0.133969 0.316 Uiso calc U . R 1 . .
H H27F 0.115745 0.09653 0.077028 0.316 Uiso calc U . R 1 . .
C C28A 0.1453(7) 0.2624(7) -0.0492(4) 0.113(3) Uani d . . . 1 . .
C C29A 0.1777(10) 0.1075(9) -0.0608(6) 0.168(6) Uani d . . . 1 . .
H H29D 0.142293 0.072582 -0.095688 0.252 Uiso calc U . R 1 . .
H H29E 0.164905 0.044662 -0.029922 0.252 Uiso calc U . R 1 . .
H H29F 0.246442 0.10715 -0.064222 0.252 Uiso calc U . R 1 . .
C C26A 0.0410(6) 0.2524(10) 0.1170(7) 0.139(4) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C26 O1 C1 . . 117.8(4) ?
O1 C1 C2 . . 110.2(4) ?
O1 C1 C10 . . 108.6(3) ?
C2 C1 C10 . . 114.1(4) ?
O1 C1 H1 . . 107.9 ?
C2 C1 H1 . . 107.9 ?
C10 C1 H1 . . 107.9 ?
O3 C2 C3 . . 58.7(4) ?
O3 C2 C1 . . 115.9(5) ?
C3 C2 C1 . . 121.2(5) ?
O3 C2 H2 . . 116.2 ?
C3 C2 H2 . . 116.2 ?
C1 C2 H2 . . 116.2 ?
C3 O3 C2 . . 61.3(5) ?
O3 C3 C2 . . 60.0(5) ?
O3 C3 C4 . . 117.8(5) ?
C2 C3 C4 . . 121.9(4) ?
O3 C3 H3 . . 115.3 ?
C2 C3 H3 . . 115.3 ?
C4 C3 H3 . . 115.3 ?
C5 O4 H4 . . 109.5 ?
C3 C4 C5 . . 113.5(5) ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C6 O5 H5 . . 109.5 ?
O4 C5 C4 . . 111.3(4) ?
O4 C5 C6 . . 104.1(4) ?
C4 C5 C6 . . 109.4(4) ?
O4 C5 C10 . . 110.0(3) ?
C4 C5 C10 . . 110.8(4) ?
C6 C5 C10 . . 111.1(3) ?
O5 C6 C7 . . 112.7(4) ?
O5 C6 C5 . . 112.2(3) ?
C7 C6 C5 . . 108.0(3) ?
O5 C6 H6 . . 107.9 ?
C7 C6 H6 . . 107.9 ?
C5 C6 H6 . . 107.9 ?
C28 O7 C12 . . 117.9(4) ?
O6 C7 C6 . . 121.9(4) ?
O6 C7 C8 . . 124.8(4) ?
C6 C7 C8 . . 113.0(4) ?
C14 C8 C7 . . 113.5(3) ?
C14 C8 C9 . . 109.5(3) ?
C7 C8 C9 . . 106.2(3) ?
C14 C8 H8 . . 109.2 ?
C7 C8 H8 . . 109.2 ?
C9 C8 H8 . . 109.2 ?
C11 C9 C8 . . 112.4(3) ?
C11 C9 C10 . . 113.5(3) ?
C8 C9 C10 . . 110.6(3) ?
C11 C9 H9 . . 106.6 ?
C8 C9 H9 . . 106.6 ?
C10 C9 H9 . . 106.6 ?
C23 O10 H10 . . 109.5 ?
C19 C10 C1 . . 104.7(3) ?
C19 C10 C9 . . 111.7(3) ?
C1 C10 C9 . . 110.6(3) ?
C19 C10 C5 . . 110.6(4) ?
C1 C10 C5 . . 109.6(4) ?
C9 C10 C5 . . 109.4(3) ?
C12 C11 C9 . . 115.6(3) ?
C12 C11 H11A . . 108.4 ?
C9 C11 H11A . . 108.4 ?
C12 C11 H11B . . 108.4 ?
C9 C11 H11B . . 108.4 ?
H11A C11 H11B . . 107.4 ?
O7 C12 C13 . . 107.7(3) ?
O7 C12 C11 . . 110.2(3) ?
C13 C12 C11 . . 112.0(3) ?
O7 C12 H12 . . 109.0 ?
C13 C12 H12 . . 109.0 ?
C11 C12 H12 . . 109.0 ?
C12 C13 C18 . . 107.6(3) ?
C12 C13 C14 . . 108.6(3) ?
C18 C13 C14 . . 112.5(3) ?
C12 C13 C17 . . 118.5(3) ?
C18 C13 C17 . . 111.0(3) ?
C14 C13 C17 . . 98.5(3) ?
C15 C14 C8 . . 119.0(3) ?
C15 C14 C13 . . 102.0(3) ?
C8 C14 C13 . . 115.0(3) ?
C15 C14 H14 . . 106.7 ?
C8 C14 H14 . . 106.7 ?
C13 C14 H14 . . 106.7 ?
O9 C15 C16 . . 127.0(4) ?
O9 C15 C14 . . 125.7(4) ?
C16 C15 C14 . . 106.9(3) ?
C15 C16 C24 . . 121.0(4) ?
C15 C16 C17 . . 105.1(3) ?
C24 C16 C17 . . 112.5(3) ?
C15 C16 H16 . . 105.7 ?
C24 C16 H16 . . 105.7 ?
C17 C16 H16 . . 105.7 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C17 C16 . . 110.3(4) ?
C20 C17 C13 . . 124.3(4) ?
C16 C17 C13 . . 101.7(3) ?
C20 C17 H17 . . 106.4 ?
C16 C17 H17 . . 106.4 ?
C13 C17 H17 . . 106.4 ?
O10 C23 C22 . . 107.9(4) ?
O10 C23 C24 . . 111.6(5) ?
C22 C23 C24 . . 112.3(4) ?
O10 C23 H23 . . 108.3 ?
C22 C23 H23 . . 108.3 ?
C24 C23 H23 . . 108.3 ?
C23 C22 C20 . . 116.0(4) ?
C23 C22 H22A . . 108.3 ?
C20 C22 H22A . . 108.3 ?
C23 C22 H22B . . 108.3 ?
C20 C22 H22B . . 108.3 ?
H22A C22 H22B . . 107.4 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C22 C20 C21 . . 109.2(5) ?
C22 C20 C17 . . 108.4(4) ?
C21 C20 C17 . . 112.8(4) ?
C22 C20 H20 . . 108.8 ?
C21 C20 H20 . . 108.8 ?
C17 C20 H20 . . 108.8 ?
O1A C1A C2A . . 108.8(5) ?
O1A C1A C10A . . 108.0(4) ?
C2A C1A C10A . . 114.2(8) ?
O1A C1A H1A . . 108.6 ?
C2A C1A H1A . . 108.6 ?
C10A C1A H1A . . 108.6 ?
C26A O1A C1A . . 118.9(6) ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O8 C28 O7 . . 124.2(5) ?
O8 C28 C29 . . 124.7(5) ?
O7 C28 C29 . . 111.1(5) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O2 C26 O1 . . 124.1(6) ?
O2 C26 C27 . . 124.8(6) ?
O1 C26 C27 . . 111.1(5) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C25 C24 C23 . . 111.6(4) ?
C25 C24 C16 . . 113.8(4) ?
C23 C24 C16 . . 106.9(4) ?
C25 C24 H24 . . 108.1 ?
C23 C24 H24 . . 108.1 ?
C16 C24 H24 . . 108.1 ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
O3A C2A C3A . . 59.5(8) ?
O3A C2A C1A . . 114.6(6) ?
C3A C2A C1A . . 122.9(8) ?
O3A C2A H2A . . 115.8 ?
C3A C2A H2A . . 115.8 ?
C1A C2A H2A . . 115.8 ?
O3A C3A C2A . . 59.9(8) ?
O3A C3A C4A . . 116.5(7) ?
C2A C3A C4A . . 119.3(6) ?
O3A C3A H3A . . 116.4 ?
C2A C3A H3A . . 116.4 ?
C4A C3A H3A . . 116.4 ?
C3A O3A C2A . . 60.7(7) ?
O4A C5A C6A . . 102.2(5) ?
O4A C5A C4A . . 110.1(5) ?
C6A C5A C4A . . 110.1(6) ?
O4A C5A C10A . . 110.7(5) ?
C6A C5A C10A . . 112.5(4) ?
C4A C5A C10A . . 110.9(5) ?
C6A O5A H5A . . 109.5 ?
C3A C4A C5A . . 113.9(8) ?
C3A C4A H4AA . . 108.8 ?
C5A C4A H4AA . . 108.8 ?
C3A C4A H4AB . . 108.8 ?
C5A C4A H4AB . . 108.8 ?
H4AA C4A H4AB . . 107.7 ?
C5A O4A H4A1 . . 109.5 ?
O5A C6A C7A . . 111.3(5) ?
O5A C6A C5A . . 110.5(4) ?
C7A C6A C5A . . 108.9(4) ?
O5A C6A H6A . . 108.7 ?
C7A C6A H6A . . 108.7 ?
C5A C6A H6A . . 108.7 ?
O6A C7A C8A . . 124.4(4) ?
O6A C7A C6A . . 121.7(5) ?
C8A C7A C6A . . 113.8(5) ?
C28A O7A C12A . . 117.9(5) ?
C14A C8A C7A . . 113.7(4) ?
C14A C8A C9A . . 109.8(4) ?
C7A C8A C9A . . 105.3(3) ?
C14A C8A H8A . . 109.3 ?
C7A C8A H8A . . 109.3 ?
C9A C8A H8A . . 109.3 ?
C11A C9A C10A . . 112.9(4) ?
C11A C9A C8A . . 112.6(4) ?
C10A C9A C8A . . 111.8(4) ?
C11A C9A H9A . . 106.3 ?
C10A C9A H9A . . 106.3 ?
C8A C9A H9A . . 106.3 ?
C1A C10A C19A . . 105.2(5) ?
C1A C10A C9A . . 110.6(5) ?
C19A C10A C9A . . 111.5(4) ?
C1A C10A C5A . . 109.3(5) ?
C19A C10A C5A . . 110.5(5) ?
C9A C10A C5A . . 109.6(4) ?
C23A O10A H10A . . 109.5 ?
C12A C11A C9A . . 113.9(4) ?
C12A C11A H11C . . 108.8 ?
C9A C11A H11C . . 108.8 ?
C12A C11A H11D . . 108.8 ?
C9A C11A H11D . . 108.8 ?
H11C C11A H11D . . 107.7 ?
O7A C12A C11A . . 110.0(4) ?
O7A C12A C13A . . 107.7(4) ?
C11A C12A C13A . . 111.9(4) ?
O7A C12A H12A . . 109.1 ?
C11A C12A H12A . . 109.1 ?
C13A C12A H12A . . 109.1 ?
C12A C13A C17A . . 117.2(4) ?
C12A C13A C18A . . 108.2(4) ?
C17A C13A C18A . . 110.5(4) ?
C12A C13A C14A . . 108.5(3) ?
C17A C13A C14A . . 99.2(3) ?
C18A C13A C14A . . 113.2(4) ?
C8A C14A C15A . . 120.8(4) ?
C8A C14A C13A . . 114.3(4) ?
C15A C14A C13A . . 102.4(3) ?
C8A C14A H14A . . 106.1 ?
C15A C14A H14A . . 106.1 ?
C13A C14A H14A . . 106.1 ?
O9A C15A C14A . . 126.3(4) ?
O9A C15A C16A . . 126.5(4) ?
C14A C15A C16A . . 107.0(4) ?
C15A C16A C24A . . 120.6(4) ?
C15A C16A C17A . . 104.3(4) ?
C24A C16A C17A . . 112.1(4) ?
C15A C16A H16A . . 106.4 ?
C24A C16A H16A . . 106.4 ?
C17A C16A H16A . . 106.4 ?
C20A C17A C16A . . 109.5(4) ?
C20A C17A C13A . . 123.0(4) ?
C16A C17A C13A . . 104.0(3) ?
C20A C17A H17A . . 106.4 ?
C16A C17A H17A . . 106.4 ?
C13A C17A H17A . . 106.4 ?
C13A C18A H18D . . 109.5 ?
C13A C18A H18E . . 109.5 ?
H18D C18A H18E . . 109.5 ?
C13A C18A H18F . . 109.5 ?
H18D C18A H18F . . 109.5 ?
H18E C18A H18F . . 109.5 ?
C10A C19A H19D . . 109.5 ?
C10A C19A H19E . . 109.5 ?
H19D C19A H19E . . 109.5 ?
C10A C19A H19F . . 109.5 ?
H19D C19A H19F . . 109.5 ?
H19E C19A H19F . . 109.5 ?
C17A C20A C21A . . 115.0(5) ?
C17A C20A C22A . . 105.6(4) ?
C21A C20A C22A . . 110.8(5) ?
C17A C20A H20A . . 108.4 ?
C21A C20A H20A . . 108.4 ?
C22A C20A H20A . . 108.4 ?
C20A C21A H21D . . 109.5 ?
C20A C21A H21E . . 109.5 ?
H21D C21A H21E . . 109.5 ?
C20A C21A H21F . . 109.5 ?
H21D C21A H21F . . 109.5 ?
H21E C21A H21F . . 109.5 ?
C23A C22A C20A . . 114.2(4) ?
C23A C22A H22C . . 108.7 ?
C20A C22A H22C . . 108.7 ?
C23A C22A H22D . . 108.7 ?
C20A C22A H22D . . 108.7 ?
H22C C22A H22D . . 107.6 ?
O10A C23A C22A . . 109.4(4) ?
O10A C23A C24A . . 107.6(4) ?
C22A C23A C24A . . 114.8(4) ?
O10A C23A H23A . . 108.3 ?
C22A C23A H23A . . 108.3 ?
C24A C23A H23A . . 108.3 ?
C25A C24A C16A . . 113.3(4) ?
C25A C24A C23A . . 111.4(4) ?
C16A C24A C23A . . 106.4(4) ?
C25A C24A H24A . . 108.5 ?
C16A C24A H24A . . 108.5 ?
C23A C24A H24A . . 108.5 ?
C24A C25A H25D . . 109.5 ?
C24A C25A H25E . . 109.5 ?
H25D C25A H25E . . 109.5 ?
C24A C25A H25F . . 109.5 ?
H25D C25A H25F . . 109.5 ?
H25E C25A H25F . . 109.5 ?
C26A C27A H27D . . 109.5 ?
C26A C27A H27E . . 109.5 ?
H27D C27A H27E . . 109.5 ?
C26A C27A H27F . . 109.5 ?
H27D C27A H27F . . 109.5 ?
H27E C27A H27F . . 109.5 ?
O8A C28A O7A . . 124.8(7) ?
O8A C28A C29A . . 124.5(7) ?
O7A C28A C29A . . 110.7(7) ?
C28A C29A H29D . . 109.5 ?
C28A C29A H29E . . 109.5 ?
H29D C29A H29E . . 109.5 ?
C28A C29A H29F . . 109.5 ?
H29D C29A H29F . . 109.5 ?
H29E C29A H29F . . 109.5 ?
O2A C26A O1A . . 124.5(11) ?
O2A C26A C27A . . 125.1(11) ?
O1A C26A C27A . . 110.3(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C26 . 1.316(7) ?
O1 C1 . 1.453(5) ?
C1 C2 . 1.491(7) ?
C1 C10 . 1.552(6) ?
C1 H1 . 0.98 ?
O2 C26 . 1.168(8) ?
C2 O3 . 1.435(8) ?
C2 C3 . 1.452(10) ?
C2 H2 . 0.98 ?
O3 C3 . 1.415(9) ?
C3 C4 . 1.497(9) ?
C3 H3 . 0.98 ?
O4 C5 . 1.423(5) ?
O4 H4 . 0.82 ?
C4 C5 . 1.529(6) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
O5 C6 . 1.397(6) ?
O5 H5 . 0.82 ?
C5 C6 . 1.553(6) ?
C5 C10 . 1.565(6) ?
O6 C7 . 1.204(5) ?
C6 C7 . 1.516(5) ?
C6 H6 . 0.98 ?
O7 C28 . 1.330(6) ?
O7 C12 . 1.446(5) ?
C7 C8 . 1.516(6) ?
O8 C28 . 1.193(7) ?
C8 C14 . 1.516(5) ?
C8 C9 . 1.553(5) ?
C8 H8 . 0.98 ?
C9 C11 . 1.541(6) ?
C9 C10 . 1.554(5) ?
C9 H9 . 0.98 ?
O9 C15 . 1.197(6) ?
O10 C23 . 1.428(6) ?
O10 H10 . 0.82 ?
C10 C19 . 1.547(6) ?
C11 C12 . 1.527(6) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C13 . 1.523(6) ?
C12 H12 . 0.98 ?
C13 C18 . 1.547(5) ?
C13 C14 . 1.552(6) ?
C13 C17 . 1.552(6) ?
C14 C15 . 1.515(6) ?
C14 H14 . 0.98 ?
C15 C16 . 1.510(6) ?
C16 C24 . 1.527(6) ?
C16 C17 . 1.534(6) ?
C16 H16 . 0.98 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C17 C20 . 1.531(6) ?
C17 H17 . 0.98 ?
C23 C22 . 1.513(9) ?
C23 C24 . 1.516(7) ?
C23 H23 . 0.98 ?
C22 C20 . 1.513(8) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C21 C20 . 1.525(9) ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C20 H20 . 0.98 ?
C1A O1A . 1.460(8) ?
C1A C2A . 1.520(11) ?
C1A C10A . 1.537(9) ?
C1A H1A . 0.98 ?
O1A C26A . 1.324(11) ?
C19 H19A . 0.96 ?
C19 H19B . 0.96 ?
C19 H19C . 0.96 ?
C28 C29 . 1.503(8) ?
C27 C26 . 1.502(10) ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C25 C24 . 1.513(7) ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C24 H24 . 0.98 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
C2A O3A . 1.422(12) ?
C2A C3A . 1.434(18) ?
C2A H2A . 0.98 ?
O2A C26A . 1.165(12) ?
C3A O3A . 1.417(15) ?
C3A C4A . 1.504(16) ?
C3A H3A . 0.98 ?
C5A O4A . 1.429(6) ?
C5A C6A . 1.531(9) ?
C5A C4A . 1.536(7) ?
C5A C10A . 1.553(9) ?
O5A C6A . 1.412(8) ?
O5A H5A . 0.82 ?
C4A H4AA . 0.97 ?
C4A H4AB . 0.97 ?
O4A H4A1 . 0.82 ?
C6A C7A . 1.524(6) ?
C6A H6A . 0.98 ?
O6A C7A . 1.201(7) ?
C7A C8A . 1.512(7) ?
O7A C28A . 1.331(8) ?
O7A C12A . 1.449(6) ?
C8A C14A . 1.511(5) ?
C8A C9A . 1.565(7) ?
C8A H8A . 0.98 ?
O8A C28A . 1.197(11) ?
C9A C11A . 1.545(8) ?
C9A C10A . 1.549(6) ?
C9A H9A . 0.98 ?
O9A C15A . 1.208(6) ?
C10A C19A . 1.543(7) ?
O10A C23A . 1.441(6) ?
O10A H10A . 0.82 ?
C11A C12A . 1.528(7) ?
C11A H11C . 0.97 ?
C11A H11D . 0.97 ?
C12A C13A . 1.530(7) ?
C12A H12A . 0.98 ?
C13A C17A . 1.538(6) ?
C13A C18A . 1.546(6) ?
C13A C14A . 1.549(6) ?
C14A C15A . 1.522(7) ?
C14A H14A . 0.98 ?
C15A C16A . 1.527(6) ?
C16A C24A . 1.533(6) ?
C16A C17A . 1.534(7) ?
C16A H16A . 0.98 ?
C17A C20A . 1.523(6) ?
C17A H17A . 0.98 ?
C18A H18D . 0.96 ?
C18A H18E . 0.96 ?
C18A H18F . 0.96 ?
C19A H19D . 0.96 ?
C19A H19E . 0.96 ?
C19A H19F . 0.96 ?
C20A C21A . 1.523(10) ?
C20A C22A . 1.531(7) ?
C20A H20A . 0.98 ?
C21A H21D . 0.96 ?
C21A H21E . 0.96 ?
C21A H21F . 0.96 ?
C22A C23A . 1.521(9) ?
C22A H22C . 0.97 ?
C22A H22D . 0.97 ?
C23A C24A . 1.534(7) ?
C23A H23A . 0.98 ?
C24A C25A . 1.509(8) ?
C24A H24A . 0.98 ?
C25A H25D . 0.96 ?
C25A H25E . 0.96 ?
C25A H25F . 0.96 ?
C27A C26A . 1.518(17) ?
C27A H27D . 0.96 ?
C27A H27E . 0.96 ?
C27A H27F . 0.96 ?
C28A C29A . 1.515(12) ?
C29A H29D . 0.96 ?
C29A H29E . 0.96 ?
C29A H29F . 0.96 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C26 O1 C1 C2 . . . . 75.5(7) ?
C26 O1 C1 C10 . . . . -158.9(6) ?
O1 C1 C2 O3 . . . . 37.0(7) ?
C10 C1 C2 O3 . . . . -85.4(6) ?
O1 C1 C2 C3 . . . . 104.6(6) ?
C10 C1 C2 C3 . . . . -17.8(8) ?
C1 C2 O3 C3 . . . . 112.3(6) ?
C2 O3 C3 C4 . . . . -112.8(6) ?
C1 C2 C3 O3 . . . . -103.3(6) ?
O3 C2 C3 C4 . . . . 105.9(7) ?
C1 C2 C3 C4 . . . . 2.6(10) ?
O3 C3 C4 C5 . . . . 52.8(8) ?
C2 C3 C4 C5 . . . . -17.6(9) ?
C3 C4 C5 O4 . . . . -76.1(6) ?
C3 C4 C5 C6 . . . . 169.5(5) ?
C3 C4 C5 C10 . . . . 46.7(6) ?
O4 C5 C6 O5 . . . . -62.3(4) ?
C4 C5 C6 O5 . . . . 56.7(5) ?
C10 C5 C6 O5 . . . . 179.4(3) ?
O4 C5 C6 C7 . . . . 62.6(4) ?
C4 C5 C6 C7 . . . . -178.4(4) ?
C10 C5 C6 C7 . . . . -55.8(4) ?
O5 C6 C7 O6 . . . . 12.6(6) ?
C5 C6 C7 O6 . . . . -112.0(5) ?
O5 C6 C7 C8 . . . . -173.4(3) ?
C5 C6 C7 C8 . . . . 62.0(4) ?
O6 C7 C8 C14 . . . . -10.6(6) ?
C6 C7 C8 C14 . . . . 175.6(3) ?
O6 C7 C8 C9 . . . . 109.7(4) ?
C6 C7 C8 C9 . . . . -64.0(4) ?
C14 C8 C9 C11 . . . . -48.3(4) ?
C7 C8 C9 C11 . . . . -171.2(3) ?
C14 C8 C9 C10 . . . . -176.3(3) ?
C7 C8 C9 C10 . . . . 60.8(4) ?
O1 C1 C10 C19 . . . . 164.3(4) ?
C2 C1 C10 C19 . . . . -72.4(5) ?
O1 C1 C10 C9 . . . . 43.8(5) ?
C2 C1 C10 C9 . . . . 167.0(4) ?
O1 C1 C10 C5 . . . . -77.0(4) ?
C2 C1 C10 C5 . . . . 46.3(5) ?
C11 C9 C10 C19 . . . . -62.6(4) ?
C8 C9 C10 C19 . . . . 64.8(4) ?
C11 C9 C10 C1 . . . . 53.7(5) ?
C8 C9 C10 C1 . . . . -178.9(3) ?
C11 C9 C10 C5 . . . . 174.6(3) ?
C8 C9 C10 C5 . . . . -58.0(4) ?
O4 C5 C10 C19 . . . . 176.9(3) ?
C4 C5 C10 C19 . . . . 53.5(5) ?
C6 C5 C10 C19 . . . . -68.3(4) ?
O4 C5 C10 C1 . . . . 61.9(4) ?
C4 C5 C10 C1 . . . . -61.5(5) ?
C6 C5 C10 C1 . . . . 176.7(3) ?
O4 C5 C10 C9 . . . . -59.6(4) ?
C4 C5 C10 C9 . . . . 177.0(4) ?
C6 C5 C10 C9 . . . . 55.2(4) ?
C8 C9 C11 C12 . . . . 47.7(4) ?
C10 C9 C11 C12 . . . . 174.1(3) ?
C28 O7 C12 C13 . . . . -146.2(4) ?
C28 O7 C12 C11 . . . . 91.3(5) ?
C9 C11 C12 O7 . . . . 69.3(4) ?
C9 C11 C12 C13 . . . . -50.6(5) ?
O7 C12 C13 C18 . . . . 169.6(3) ?
C11 C12 C13 C18 . . . . -69.0(4) ?
O7 C12 C13 C14 . . . . -68.3(4) ?
C11 C12 C13 C14 . . . . 53.0(4) ?
O7 C12 C13 C17 . . . . 42.7(5) ?
C11 C12 C13 C17 . . . . 164.1(3) ?
C7 C8 C14 C15 . . . . -64.1(5) ?
C9 C8 C14 C15 . . . . 177.4(3) ?
C7 C8 C14 C13 . . . . 174.5(3) ?
C9 C8 C14 C13 . . . . 56.1(4) ?
C12 C13 C14 C15 . . . . 171.0(3) ?
C18 C13 C14 C15 . . . . -69.9(4) ?
C17 C13 C14 C15 . . . . 47.0(3) ?
C12 C13 C14 C8 . . . . -58.8(4) ?
C18 C13 C14 C8 . . . . 60.3(4) ?
C17 C13 C14 C8 . . . . 177.2(3) ?
C8 C14 C15 O9 . . . . 17.2(7) ?
C13 C14 C15 O9 . . . . 144.9(5) ?
C8 C14 C15 C16 . . . . -156.5(3) ?
C13 C14 C15 C16 . . . . -28.8(4) ?
O9 C15 C16 C24 . . . . 56.1(6) ?
C14 C15 C16 C24 . . . . -130.3(4) ?
O9 C15 C16 C17 . . . . -175.2(5) ?
C14 C15 C16 C17 . . . . -1.6(4) ?
C15 C16 C17 C20 . . . . 165.0(4) ?
C24 C16 C17 C20 . . . . -61.3(5) ?
C15 C16 C17 C13 . . . . 31.4(4) ?
C24 C16 C17 C13 . . . . 165.0(3) ?
C12 C13 C17 C20 . . . . 70.5(5) ?
C18 C13 C17 C20 . . . . -54.8(6) ?
C14 C13 C17 C20 . . . . -172.9(4) ?
C12 C13 C17 C16 . . . . -164.7(3) ?
C18 C13 C17 C16 . . . . 70.1(4) ?
C14 C13 C17 C16 . . . . -48.1(3) ?
O10 C23 C22 C20 . . . . 177.3(4) ?
C24 C23 C22 C20 . . . . 53.8(6) ?
C23 C22 C20 C21 . . . . -174.7(4) ?
C23 C22 C20 C17 . . . . -51.4(6) ?
C16 C17 C20 C22 . . . . 53.3(5) ?
C13 C17 C20 C22 . . . . 174.3(4) ?
C16 C17 C20 C21 . . . . 174.4(5) ?
C13 C17 C20 C21 . . . . -64.6(6) ?
C2A C1A O1A C26A . . . . 81.2(11) ?
C10A C1A O1A C26A . . . . -154.3(9) ?
C12 O7 C28 O8 . . . . -8.5(9) ?
C12 O7 C28 C29 . . . . 170.3(5) ?
C1 O1 C26 O2 . . . . 0.4(14) ?
C1 O1 C26 C27 . . . . 178.6(7) ?
O10 C23 C24 C25 . . . . 59.3(5) ?
C22 C23 C24 C25 . . . . -179.4(4) ?
O10 C23 C24 C16 . . . . -175.7(4) ?
C22 C23 C24 C16 . . . . -54.4(5) ?
C15 C16 C24 C25 . . . . -51.2(6) ?
C17 C16 C24 C25 . . . . -176.5(4) ?
C15 C16 C24 C23 . . . . -174.8(4) ?
C17 C16 C24 C23 . . . . 59.9(4) ?
O1A C1A C2A O3A . . . . 36.5(12) ?
C10A C1A C2A O3A . . . . -84.2(10) ?
O1A C1A C2A C3A . . . . 104.8(10) ?
C10A C1A C2A C3A . . . . -15.9(10) ?
C1A C2A C3A O3A . . . . -101.2(8) ?
O3A C2A C3A C4A . . . . 105.4(9) ?
C1A C2A C3A C4A . . . . 4.2(14) ?
C4A C3A O3A C2A . . . . -110.1(7) ?
C1A C2A O3A C3A . . . . 115.1(10) ?
O3A C3A C4A C5A . . . . 46.9(10) ?
C2A C3A C4A C5A . . . . -21.8(12) ?
O4A C5A C4A C3A . . . . -72.1(8) ?
C6A C5A C4A C3A . . . . 176.0(6) ?
C10A C5A C4A C3A . . . . 50.8(8) ?
O4A C5A C6A O5A . . . . -57.5(5) ?
C4A C5A C6A O5A . . . . 59.5(6) ?
C10A C5A C6A O5A . . . . -176.2(4) ?
O4A C5A C6A C7A . . . . 65.0(5) ?
C4A C5A C6A C7A . . . . -177.9(5) ?
C10A C5A C6A C7A . . . . -53.7(6) ?
O5A C6A C7A O6A . . . . 7.4(7) ?
C5A C6A C7A O6A . . . . -114.7(6) ?
O5A C6A C7A C8A . . . . -177.4(4) ?
C5A C6A C7A C8A . . . . 60.5(5) ?
O6A C7A C8A C14A . . . . -7.6(7) ?
C6A C7A C8A C14A . . . . 177.4(4) ?
O6A C7A C8A C9A . . . . 112.6(5) ?
C6A C7A C8A C9A . . . . -62.4(5) ?
C14A C8A C9A C11A . . . . -49.0(5) ?
C7A C8A C9A C11A . . . . -171.7(4) ?
C14A C8A C9A C10A . . . . -177.3(4) ?
C7A C8A C9A C10A . . . . 59.9(5) ?
O1A C1A C10A C19A . . . . 163.6(6) ?
C2A C1A C10A C19A . . . . -75.2(7) ?
O1A C1A C10A C9A . . . . 43.1(7) ?
C2A C1A C10A C9A . . . . 164.2(5) ?
O1A C1A C10A C5A . . . . -77.7(7) ?
C2A C1A C10A C5A . . . . 43.5(6) ?
C11A C9A C10A C1A . . . . 54.5(6) ?
C8A C9A C10A C1A . . . . -177.3(4) ?
C11A C9A C10A C19A . . . . -62.2(7) ?
C8A C9A C10A C19A . . . . 66.0(7) ?
C11A C9A C10A C5A . . . . 175.0(4) ?
C8A C9A C10A C5A . . . . -56.8(5) ?
O4A C5A C10A C1A . . . . 60.9(5) ?
C6A C5A C10A C1A . . . . 174.5(4) ?
C4A C5A C10A C1A . . . . -61.7(7) ?
O4A C5A C10A C19A . . . . 176.2(4) ?
C6A C5A C10A C19A . . . . -70.2(5) ?
C4A C5A C10A C19A . . . . 53.7(7) ?
O4A C5A C10A C9A . . . . -60.4(6) ?
C6A C5A C10A C9A . . . . 53.2(6) ?
C4A C5A C10A C9A . . . . 177.0(5) ?
C10A C9A C11A C12A . . . . 176.4(4) ?
C8A C9A C11A C12A . . . . 48.6(5) ?
C28A O7A C12A C11A . . . . 90.0(7) ?
C28A O7A C12A C13A . . . . -147.8(7) ?
C9A C11A C12A O7A . . . . 67.1(5) ?
C9A C11A C12A C13A . . . . -52.5(5) ?
O7A C12A C13A C17A . . . . 45.6(5) ?
C11A C12A C13A C17A . . . . 166.5(4) ?
O7A C12A C13A C18A . . . . 171.3(4) ?
C11A C12A C13A C18A . . . . -67.7(5) ?
O7A C12A C13A C14A . . . . -65.5(4) ?
C11A C12A C13A C14A . . . . 55.4(5) ?
C7A C8A C14A C15A . . . . -63.6(5) ?
C9A C8A C14A C15A . . . . 178.8(4) ?
C7A C8A C14A C13A . . . . 173.5(3) ?
C9A C8A C14A C13A . . . . 55.8(5) ?
C12A C13A C14A C8A . . . . -59.4(5) ?
C17A C13A C14A C8A . . . . 177.8(3) ?
C18A C13A C14A C8A . . . . 60.7(5) ?
C12A C13A C14A C15A . . . . 168.2(3) ?
C17A C13A C14A C15A . . . . 45.4(4) ?
C18A C13A C14A C15A . . . . -71.7(4) ?
C8A C14A C15A O9A . . . . 16.8(7) ?
C13A C14A C15A O9A . . . . 145.2(5) ?
C8A C14A C15A C16A . . . . -157.7(4) ?
C13A C14A C15A C16A . . . . -29.3(4) ?
O9A C15A C16A C24A . . . . 59.6(7) ?
C14A C15A C16A C24A . . . . -125.9(4) ?
O9A C15A C16A C17A . . . . -173.5(5) ?
C14A C15A C16A C17A . . . . 1.0(4) ?
C15A C16A C17A C20A . . . . 161.2(4) ?
C24A C16A C17A C20A . . . . -66.8(5) ?
C15A C16A C17A C13A . . . . 28.1(4) ?
C24A C16A C17A C13A . . . . 160.1(3) ?
C12A C13A C17A C20A . . . . 73.3(6) ?
C18A C13A C17A C20A . . . . -51.3(6) ?
C14A C13A C17A C20A . . . . -170.3(5) ?
C12A C13A C17A C16A . . . . -161.9(4) ?
C18A C13A C17A C16A . . . . 73.6(5) ?
C14A C13A C17A C16A . . . . -45.5(4) ?
C16A C17A C20A C21A . . . . -175.9(5) ?
C13A C17A C20A C21A . . . . -53.5(7) ?
C16A C17A C20A C22A . . . . 61.7(5) ?
C13A C17A C20A C22A . . . . -175.9(5) ?
C17A C20A C22A C23A . . . . -55.7(6) ?
C21A C20A C22A C23A . . . . 179.2(5) ?
C20A C22A C23A O10A . . . . 173.6(4) ?
C20A C22A C23A C24A . . . . 52.5(6) ?
C15A C16A C24A C25A . . . . -57.3(6) ?
C17A C16A C24A C25A . . . . 179.5(4) ?
C15A C16A C24A C23A . . . . 180.0(4) ?
C17A C16A C24A C23A . . . . 56.8(5) ?
O10A C23A C24A C25A . . . . 64.4(6) ?
C22A C23A C24A C25A . . . . -173.5(4) ?
O10A C23A C24A C16A . . . . -171.6(4) ?
C22A C23A C24A C16A . . . . -49.6(5) ?
C12A O7A C28A O8A . . . . -9.2(15) ?
C12A O7A C28A C29A . . . . 170.3(9) ?
C1A O1A C26A O2A . . . . 2.(2) ?
C1A O1A C26A C27A . . . . 180.0(11) ?
