#------------------------------------------------------------------------------
#$Date: 2022-05-12 01:12:39 +0300 (Thu, 12 May 2022) $
#$Revision: 275347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566957.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_1566957
loop_
_publ_author_name
'Zhao, Gaoyuan'
'Mukherjee, Upasana'
'Zhou, Lin'
'Wu, Yue'
'Yao, Wang'
'Mauro, Jaclyn N.'
'Liu, Peng'
'Ngai, Ming-Yu'
_publ_section_title
;
 C2-ketonylation of carbohydrates via excited-state palladium-catalyzed
 1,2-spin-center shift
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01042A
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H38 O10'
_chemical_formula_weight         678.70
_chemical_name_systematic
(2R,3S,4R,5S,6R)-6-((benzoyloxy)methyl)-3-(3,3-dimethyl-2-oxobutyl)tetrahydro-2H-pyran-2,4,5-triyl
_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-2017/1
_audit_update_record
;
2022-01-15 deposited with the CCDC.	2022-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.644(2)
_cell_angle_beta                 101.994(2)
_cell_angle_gamma                104.537(2)
_cell_formula_units_Z            4
_cell_length_a                   13.5907(8)
_cell_length_b                   15.0346(9)
_cell_length_c                   18.9632(12)
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.19
_cell_volume                     3598.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            105687
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.427
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 7762 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1801
_refine_ls_number_reflns         35654
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                20893
_reflns_number_total             35654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01042a2.cif
_cod_data_source_block           Per-Bz-C2-deoxypivaloylmethyl-a-Glu
_cod_database_code               1566957
_shelx_shelxl_version_number     2017/1
_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   0.982
_shelx_estimated_absorpt_t_max   0.989
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 0.72679(15) 0.03666(14) 0.77846(11) 0.0405(5) Uani 1 1 d . . . . .
O2 O 0.6460(2) 0.1292(2) 0.58041(14) 0.0710(8) Uani 1 1 d . . . . .
O3 O 0.87109(14) 0.15147(14) 0.76820(11) 0.0416(5) Uani 1 1 d . . . . .
O4 O 0.91556(16) 0.03494(17) 0.70723(13) 0.0524(6) Uani 1 1 d . . . . .
O5 O 0.64223(14) 0.28242(14) 0.81366(12) 0.0406(5) Uani 1 1 d . . . . .
O6 O 0.77088(18) 0.40162(16) 0.80208(15) 0.0622(7) Uani 1 1 d . . . . .
O7 O 0.68269(14) 0.18722(14) 0.92914(11) 0.0387(5) Uani 1 1 d . . . . .
O8 O 0.50745(16) 0.15672(18) 0.91006(13) 0.0593(7) Uani 1 1 d . . . . .
O9 O 0.58466(16) -0.04034(15) 0.86525(13) 0.0519(6) Uani 1 1 d . . . . .
O10 O 0.5976(2) -0.18434(18) 0.83352(16) 0.0749(8) Uani 1 1 d . . . . .
C1 C 0.7619(2) 0.1024(2) 0.73650(17) 0.0403(8) Uani 1 1 d . . . . .
H1A H 0.753292 0.069331 0.685882 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7023(2) 0.1763(2) 0.73331(17) 0.0403(7) Uani 1 1 d . . . . .
H2A H 0.736119 0.225236 0.708739 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7086(2) 0.2209(2) 0.81190(17) 0.0371(7) Uani 1 1 d . . . . .
H3A H 0.782195 0.256618 0.836926 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6702(2) 0.1466(2) 0.85311(16) 0.0353(7) Uani 1 1 d . . . . .
H4A H 0.595210 0.113560 0.829973 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7342(2) 0.0764(2) 0.85286(17) 0.0378(7) Uani 1 1 d . . . . .
H5A H 0.808612 0.109771 0.877514 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5876(2) 0.1304(2) 0.68907(17) 0.0470(8) Uani 1 1 d . . . . .
H6A H 0.557772 0.075851 0.709094 0.056 Uiso 1 1 calc R U . . .
H6B H 0.547224 0.175052 0.695667 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5751(3) 0.0993(2) 0.60815(19) 0.0503(9) Uani 1 1 d . . . . .
C8 C 0.4727(3) 0.0275(3) 0.5637(2) 0.0619(10) Uani 1 1 d . . . . .
C9 C 0.3782(3) 0.0525(3) 0.5827(2) 0.0760(13) Uani 1 1 d . . . . .
H9A H 0.383394 0.055047 0.634763 0.114 Uiso 1 1 calc R U . . .
H9B H 0.376698 0.113049 0.570926 0.114 Uiso 1 1 calc R U . . .
H9C H 0.314299 0.005244 0.554496 0.114 Uiso 1 1 calc R U . . .
C10 C 0.4778(4) -0.0669(3) 0.5833(3) 0.115(2) Uani 1 1 d . . . . .
H10A H 0.538266 -0.081910 0.570959 0.172 Uiso 1 1 calc R U . . .
H10B H 0.484025 -0.063444 0.635565 0.172 Uiso 1 1 calc R U . . .
H10C H 0.414299 -0.115157 0.555863 0.172 Uiso 1 1 calc R U . . .
C11 C 0.4667(3) 0.0230(3) 0.4818(2) 0.0868(15) Uani 1 1 d . . . . .
H11A H 0.527450 0.007027 0.470813 0.130 Uiso 1 1 calc R U . . .
H11B H 0.403205 -0.024403 0.453168 0.130 Uiso 1 1 calc R U . . .
H11C H 0.465604 0.083402 0.469598 0.130 Uiso 1 1 calc R U . . .
C12 C 0.6848(2) 0.3728(2) 0.81128(18) 0.0423(8) Uani 1 1 d . . . . .
C13 C 0.6142(2) 0.4313(2) 0.82326(19) 0.0427(8) Uani 1 1 d . . . . .
C14 C 0.6505(3) 0.5263(2) 0.8252(2) 0.0604(10) Uani 1 1 d . . . . .
H14A H 0.716077 0.551028 0.815729 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5914(3) 0.5854(3) 0.8410(3) 0.0708(12) Uani 1 1 d . . . . .
H15A H 0.615962 0.649794 0.841266 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4966(3) 0.5495(3) 0.8563(3) 0.0743(12) Uani 1 1 d . . . . .
H16A H 0.456455 0.589375 0.867608 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4607(3) 0.4560(3) 0.8550(3) 0.0772(13) Uani 1 1 d . . . . .
H17A H 0.395973 0.431954 0.865978 0.093 Uiso 1 1 calc R U . . .
C18 C 0.5183(3) 0.3959(2) 0.8379(2) 0.0614(11) Uani 1 1 d . . . . .
H18A H 0.492196 0.331339 0.836207 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5930(2) 0.1844(2) 0.95136(18) 0.0389(7) Uani 1 1 d . . . . .
C20 C 0.6160(2) 0.21907(19) 1.03152(16) 0.0346(7) Uani 1 1 d . . . . .
C21 C 0.5319(2) 0.2088(2) 1.06319(19) 0.0476(8) Uani 1 1 d . . . . .
H21A H 0.463004 0.181941 1.033824 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5494(3) 0.2380(3) 1.1380(2) 0.0618(10) Uani 1 1 d . . . . .
H22A H 0.492338 0.230165 1.159693 0.074 Uiso 1 1 calc R U . . .
C23 C 0.6501(3) 0.2785(3) 1.1810(2) 0.0604(10) Uani 1 1 d . . . . .
H23A H 0.661656 0.298481 1.231900 0.073 Uiso 1 1 calc R U . . .
C24 C 0.7337(3) 0.2899(2) 1.14963(19) 0.0495(9) Uani 1 1 d . . . . .
H24A H 0.802313 0.318194 1.179078 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7173(2) 0.2601(2) 1.07517(17) 0.0397(7) Uani 1 1 d . . . . .
H25A H 0.774741 0.267518 1.053907 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6968(2) -0.0025(2) 0.8910(2) 0.0503(9) Uani 1 1 d . . . . .
H26A H 0.730381 -0.051633 0.880841 0.060 Uiso 1 1 calc R U . . .
H26B H 0.716121 0.020722 0.944247 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5443(3) -0.1316(2) 0.83750(19) 0.0497(9) Uani 1 1 d . . . . .
C28 C 0.4289(3) -0.1585(2) 0.81232(19) 0.0527(9) Uani 1 1 d . . . . .
C29 C 0.3732(3) -0.0945(3) 0.8206(2) 0.0660(11) Uani 1 1 d . . . . .
H29A H 0.408939 -0.031810 0.843128 0.079 Uiso 1 1 calc R U . . .
C30 C 0.2641(3) -0.1223(4) 0.7959(3) 0.0878(14) Uani 1 1 d . . . . .
H30A H 0.225971 -0.078694 0.801175 0.105 Uiso 1 1 calc R U . . .
C31 C 0.2129(4) -0.2148(4) 0.7634(3) 0.0961(17) Uani 1 1 d . . . . .
H31A H 0.139299 -0.234490 0.746808 0.115 Uiso 1 1 calc R U . . .
C32 C 0.2687(5) -0.2777(4) 0.7553(3) 0.0963(17) Uani 1 1 d . . . . .
H32A H 0.233281 -0.340476 0.732978 0.116 Uiso 1 1 calc R U . . .
C33 C 0.3758(4) -0.2499(3) 0.7795(2) 0.0748(13) Uani 1 1 d . . . . .
H33A H 0.413467 -0.293851 0.773710 0.090 Uiso 1 1 calc R U . . .
C34 C 0.9416(2) 0.1066(2) 0.75152(18) 0.0393(7) Uani 1 1 d . . . . .
C35 C 1.0502(2) 0.1553(2) 0.79490(18) 0.0410(8) Uani 1 1 d . . . . .
C36 C 1.0786(3) 0.2448(2) 0.8356(2) 0.0607(10) Uani 1 1 d . . . . .
H36A H 1.028231 0.277582 0.836361 0.073 Uiso 1 1 calc R U . . .
C37 C 1.1821(3) 0.2865(3) 0.8756(3) 0.0814(13) Uani 1 1 d . . . . .
H37A H 1.202065 0.347957 0.902754 0.098 Uiso 1 1 calc R U . . .
C38 C 1.2553(3) 0.2378(3) 0.8753(3) 0.0799(14) Uani 1 1 d . . . . .
H38A H 1.325056 0.265845 0.902838 0.096 Uiso 1 1 calc R U . . .
C39 C 1.2273(3) 0.1493(3) 0.8355(2) 0.0685(12) Uani 1 1 d . . . . .
H39A H 1.277202 0.115836 0.836021 0.082 Uiso 1 1 calc R U . . .
C40 C 1.1252(3) 0.1087(3) 0.7941(2) 0.0543(9) Uani 1 1 d . . . . .
H40A H 1.106759 0.048422 0.765018 0.065 Uiso 1 1 calc R U . . .
O1A O 0.23425(16) 0.26291(15) 0.54330(12) 0.0465(5) Uani 1 1 d . . . . .
O2A O 0.37930(16) 0.37624(16) 0.53152(12) 0.0495(6) Uani 1 1 d . . . . .
O3A O 0.4285(2) 0.2503(2) 0.49262(16) 0.0729(8) Uani 1 1 d . . . . .
O4A O 0.1621(2) 0.3510(2) 0.33491(14) 0.0821(9) Uani 1 1 d . . . . .
O5A O 0.14891(15) 0.51084(15) 0.55783(12) 0.0458(6) Uani 1 1 d . . . . .
O6A O 0.28901(19) 0.62936(17) 0.56247(17) 0.0730(8) Uani 1 1 d . . . . .
O7A O 0.17557(14) 0.42383(14) 0.67943(11) 0.0392(5) Uani 1 1 d . . . . .
O8A O -0.00035(16) 0.39427(18) 0.65175(13) 0.0621(7) Uani 1 1 d . . . . .
O9A O 0.08018(16) 0.19179(15) 0.61896(13) 0.0520(6) Uani 1 1 d . . . . .
O10A O 0.09600(19) 0.04628(16) 0.59818(13) 0.0588(6) Uani 1 1 d . . . . .
C1A C 0.2710(2) 0.3241(2) 0.49809(18) 0.0466(8) Uani 1 1 d . . . . .
H1AA H 0.265927 0.286929 0.449616 0.056 Uiso 1 1 calc R U . . .
C2A C 0.2104(2) 0.3954(2) 0.48704(18) 0.0472(8) Uani 1 1 d . . . . .
H2AA H 0.245977 0.441229 0.460762 0.057 Uiso 1 1 calc R U . . .
C3A C 0.2133(2) 0.4469(2) 0.56297(18) 0.0412(8) Uani 1 1 d . . . . .
H3AA H 0.286654 0.482079 0.589148 0.049 Uiso 1 1 calc R U . . .
C4A C 0.1689(2) 0.3769(2) 0.60658(16) 0.0369(7) Uani 1 1 d . . . . .
H4AA H 0.094829 0.342900 0.581370 0.044 Uiso 1 1 calc R U . . .
C5A C 0.2338(2) 0.3076(2) 0.61497(17) 0.0417(8) Uani 1 1 d . . . . .
H5AA H 0.306791 0.341990 0.642558 0.050 Uiso 1 1 calc R U . . .
C6A C 0.0980(2) 0.3470(3) 0.44084(18) 0.0529(9) Uani 1 1 d . . . . .
H6AA H 0.068451 0.292059 0.460516 0.064 Uiso 1 1 calc R U . . .
H6AB H 0.055315 0.390122 0.445882 0.064 Uiso 1 1 calc R U . . .
C7A C 0.0897(3) 0.3162(3) 0.36050(19) 0.0581(10) Uani 1 1 d . . . . .
C8A C -0.0092(3) 0.2428(3) 0.3142(2) 0.0651(11) Uani 1 1 d . . . . .
C9A C -0.0049(4) 0.1478(3) 0.3340(3) 0.0959(16) Uani 1 1 d . . . . .
H9AA H -0.067398 0.099428 0.305092 0.144 Uiso 1 1 calc R U . . .
H9AB H 0.056854 0.133470 0.323466 0.144 Uiso 1 1 calc R U . . .
H9AC H -0.001594 0.150645 0.385843 0.144 Uiso 1 1 calc R U . . .
C10A C -0.1070(3) 0.2654(3) 0.3299(2) 0.0687(11) Uani 1 1 d . . . . .
H10D H -0.169249 0.217800 0.299831 0.103 Uiso 1 1 calc R U . . .
H10E H -0.105216 0.266837 0.381410 0.103 Uiso 1 1 calc R U . . .
H10F H -0.108478 0.326103 0.318312 0.103 Uiso 1 1 calc R U . . .
C11A C -0.0115(3) 0.2388(3) 0.2324(2) 0.0869(14) Uani 1 1 d . . . . .
H11D H -0.074596 0.191944 0.202616 0.130 Uiso 1 1 calc R U . . .
H11E H -0.011148 0.299563 0.220281 0.130 Uiso 1 1 calc R U . . .
H11F H 0.049773 0.222523 0.222792 0.130 Uiso 1 1 calc R U . . .
C12A C 0.1984(3) 0.6019(2) 0.56243(18) 0.0467(8) Uani 1 1 d . . . . .
C13A C 0.1280(2) 0.6619(2) 0.56864(19) 0.0464(8) Uani 1 1 d . . . . .
C14A C 0.1682(3) 0.7569(3) 0.5715(2) 0.0621(10) Uani 1 1 d . . . . .
H14B H 0.236605 0.780549 0.566100 0.074 Uiso 1 1 calc R U . . .
C15A C 0.1085(3) 0.8176(3) 0.5823(2) 0.0727(12) Uani 1 1 d . . . . .
H15B H 0.136097 0.881925 0.583876 0.087 Uiso 1 1 calc R U . . .
C16A C 0.0088(3) 0.7834(3) 0.5908(2) 0.0716(12) Uani 1 1 d . . . . .
H16B H -0.031618 0.824382 0.598617 0.086 Uiso 1 1 calc R U . . .
C17A C -0.0316(3) 0.6891(3) 0.5878(3) 0.0712(12) Uani 1 1 d . . . . .
H17B H -0.099986 0.665895 0.593247 0.085 Uiso 1 1 calc R U . . .
C18A C 0.0272(2) 0.6278(3) 0.5769(2) 0.0549(9) Uani 1 1 d . . . . .
H18B H -0.001072 0.563495 0.575083 0.066 Uiso 1 1 calc R U . . .
C19A C 0.0836(2) 0.4261(2) 0.69604(17) 0.0380(7) Uani 1 1 d . . . . .
C20A C 0.0990(2) 0.4712(2) 0.77301(16) 0.0352(7) Uani 1 1 d . . . . .
C21A C 0.1983(2) 0.5141(2) 0.81910(18) 0.0437(8) Uani 1 1 d . . . . .
H21B H 0.258195 0.515517 0.801342 0.052 Uiso 1 1 calc R U . . .
C22A C 0.2091(3) 0.5547(2) 0.8910(2) 0.0572(10) Uani 1 1 d . . . . .
H22B H 0.276381 0.584446 0.922113 0.069 Uiso 1 1 calc R U . . .
C23A C 0.1211(3) 0.5517(3) 0.9171(2) 0.0677(11) Uani 1 1 d . . . . .
H23B H 0.128422 0.578452 0.966331 0.081 Uiso 1 1 calc R U . . .
C24A C 0.0225(3) 0.5095(3) 0.8713(2) 0.0616(10) Uani 1 1 d . . . . .
H24B H -0.037255 0.507753 0.889216 0.074 Uiso 1 1 calc R U . . .
C25A C 0.0112(2) 0.4698(2) 0.79929(18) 0.0458(8) Uani 1 1 d . . . . .
H25B H -0.056268 0.441776 0.767988 0.055 Uiso 1 1 calc R U . . .
C26A C 0.1905(2) 0.2312(2) 0.65368(19) 0.0487(8) Uani 1 1 d . . . . .
H26C H 0.226792 0.182740 0.650041 0.058 Uiso 1 1 calc R U . . .
H26D H 0.200887 0.257053 0.705812 0.058 Uiso 1 1 calc R U . . .
C27A C 0.0442(3) 0.0996(2) 0.58852(18) 0.0463(8) Uani 1 1 d . . . . .
C28A C -0.0637(3) 0.0749(2) 0.54055(18) 0.0455(8) Uani 1 1 d . . . . .
C29A C -0.1138(3) -0.0176(3) 0.5092(2) 0.0596(10) Uani 1 1 d . . . . .
H29B H -0.080680 -0.063567 0.520700 0.071 Uiso 1 1 calc R U . . .
C30A C -0.2112(3) -0.0437(3) 0.4615(2) 0.0723(11) Uani 1 1 d . . . . .
H30B H -0.244983 -0.107478 0.441331 0.087 Uiso 1 1 calc R U . . .
C31A C -0.2595(3) 0.0220(3) 0.4429(2) 0.0703(12) Uani 1 1 d . . . . .
H31B H -0.325640 0.003822 0.409116 0.084 Uiso 1 1 calc R U . . .
C32A C -0.2114(3) 0.1153(3) 0.4738(2) 0.0734(12) Uani 1 1 d . . . . .
H32B H -0.244660 0.160724 0.461064 0.088 Uiso 1 1 calc R U . . .
C33A C -0.1138(3) 0.1421(3) 0.5239(2) 0.0607(10) Uani 1 1 d . . . . .
H33B H -0.081905 0.205386 0.546294 0.073 Uiso 1 1 calc R U . . .
C34A C 0.4522(3) 0.3289(3) 0.5260(2) 0.0529(9) Uani 1 1 d . . . . .
C35A C 0.5595(3) 0.3862(3) 0.5668(2) 0.0527(9) Uani 1 1 d . . . . .
C36A C 0.5816(3) 0.4785(3) 0.6014(2) 0.0642(10) Uani 1 1 d . . . . .
H36B H 0.527346 0.507087 0.599698 0.077 Uiso 1 1 calc R U . . .
C37A C 0.6839(3) 0.5289(3) 0.6386(3) 0.0835(13) Uani 1 1 d . . . . .
H37B H 0.699253 0.592076 0.661187 0.100 Uiso 1 1 calc R U . . .
C38A C 0.7628(3) 0.4860(4) 0.6423(3) 0.0865(15) Uani 1 1 d . . . . .
H38B H 0.831884 0.519856 0.668142 0.104 Uiso 1 1 calc R U . . .
C39A C 0.7415(3) 0.3949(4) 0.6089(3) 0.0831(15) Uani 1 1 d . . . . .
H39B H 0.795898 0.366203 0.612329 0.100 Uiso 1 1 calc R U . . .
C40A C 0.6409(3) 0.3445(3) 0.5702(2) 0.0631(11) Uani 1 1 d . . . . .
H40B H 0.627002 0.282176 0.546062 0.076 Uiso 1 1 calc R U . . .
O1B O 0.78723(15) 0.47861(15) 0.31774(12) 0.0458(5) Uani 1 1 d . . . . .
O2B O 0.92038(15) 0.59234(15) 0.29308(12) 0.0472(6) Uani 1 1 d . . . . .
O3B O 0.97763(19) 0.4743(2) 0.24903(18) 0.0866(10) Uani 1 1 d . . . . .
O4B O 0.60610(17) 0.64969(17) 0.13721(13) 0.0577(6) Uani 1 1 d . . . . .
O5B O 0.65967(14) 0.70121(13) 0.30345(11) 0.0371(5) Uani 1 1 d . . . . .
O6B O 0.77483(16) 0.81314(16) 0.27019(14) 0.0582(7) Uani 1 1 d . . . . .
O7B O 0.70857(14) 0.64507(14) 0.43688(11) 0.0400(5) Uani 1 1 d . . . . .
O8B O 0.53211(16) 0.59291(16) 0.41224(13) 0.0571(7) Uani 1 1 d . . . . .
O9B O 0.6448(2) 0.41257(18) 0.40447(15) 0.0628(7) Uani 1 1 d . . . . .
O10B O 0.6799(2) 0.27505(19) 0.38765(16) 0.0820(9) Uani 1 1 d . . . . .
C1B C 0.8146(2) 0.5326(2) 0.26525(18) 0.0423(8) Uani 1 1 d . . . . .
H1BA H 0.811179 0.489337 0.220048 0.051 Uiso 1 1 calc R U . . .
C2B C 0.7420(2) 0.5922(2) 0.24524(17) 0.0394(7) Uani 1 1 d . . . . .
H2BA H 0.772162 0.635154 0.214909 0.047 Uiso 1 1 calc R U . . .
C3B C 0.7375(2) 0.6510(2) 0.31617(17) 0.0380(7) Uani 1 1 d . . . . .
H3BA H 0.807312 0.696247 0.339393 0.046 Uiso 1 1 calc R U . . .
C4B C 0.7066(2) 0.5887(2) 0.36879(16) 0.0378(7) Uani 1 1 d . . . . .
H4BA H 0.635010 0.545835 0.346878 0.045 Uiso 1 1 calc R U . . .
C5B C 0.7839(3) 0.5318(2) 0.38551(18) 0.0457(8) Uani 1 1 d . . . . .
H5BA H 0.854577 0.574911 0.409880 0.055 Uiso 1 1 calc R U . . .
C6B C 0.9969(2) 0.5510(3) 0.2842(2) 0.0534(9) Uani 1 1 d . . . . .
C7B C 1.1034(2) 0.6128(3) 0.32332(19) 0.0494(9) Uani 1 1 d . . . . .
C8B C 1.1859(3) 0.5740(3) 0.3248(2) 0.0642(10) Uani 1 1 d . . . . .
H8BA H 1.174311 0.512879 0.299143 0.077 Uiso 1 1 calc R U . . .
C9B C 1.2869(3) 0.6273(4) 0.3652(3) 0.0758(13) Uani 1 1 d . . . . .
H9BA H 1.343441 0.601321 0.367795 0.091 Uiso 1 1 calc R U . . .
C10B C 1.3032(3) 0.7161(3) 0.4005(2) 0.0744(12) Uani 1 1 d . . . . .
H10G H 1.371307 0.751270 0.427533 0.089 Uiso 1 1 calc R U . . .
C11B C 1.2226(3) 0.7554(3) 0.3975(2) 0.0734(12) Uani 1 1 d . . . . .
H11G H 1.235321 0.817425 0.421769 0.088 Uiso 1 1 calc R U . . .
C12B C 1.1218(3) 0.7034(3) 0.3585(2) 0.0599(10) Uani 1 1 d . . . . .
H12A H 1.066052 0.730321 0.356080 0.072 Uiso 1 1 calc R U . . .
C13B C 0.6359(2) 0.5288(2) 0.19966(17) 0.0409(7) Uani 1 1 d . . . . .
H13A H 0.647533 0.479014 0.166306 0.049 Uiso 1 1 calc R U . . .
H13B H 0.597528 0.498970 0.232770 0.049 Uiso 1 1 calc R U . . .
C14B C 0.5672(2) 0.5771(2) 0.15438(17) 0.0405(8) Uani 1 1 d . . . . .
C15B C 0.4486(2) 0.5300(2) 0.12974(19) 0.0479(8) Uani 1 1 d . . . . .
C16B C 0.4045(3) 0.5392(3) 0.1976(2) 0.0760(12) Uani 1 1 d . . . . .
H16C H 0.418925 0.605019 0.218565 0.114 Uiso 1 1 calc R U . . .
H16D H 0.329284 0.509872 0.183383 0.114 Uiso 1 1 calc R U . . .
H16E H 0.437515 0.508662 0.233697 0.114 Uiso 1 1 calc R U . . .
C17B C 0.3990(3) 0.5808(3) 0.0752(2) 0.0826(13) Uani 1 1 d . . . . .
H17C H 0.413381 0.645970 0.098048 0.124 Uiso 1 1 calc R U . . .
H17D H 0.428007 0.577310 0.032625 0.124 Uiso 1 1 calc R U . . .
H17E H 0.323646 0.551824 0.059846 0.124 Uiso 1 1 calc R U . . .
C18B C 0.4275(3) 0.4280(3) 0.0956(3) 0.111(2) Uani 1 1 d . . . . .
H18C H 0.459903 0.396637 0.131367 0.167 Uiso 1 1 calc R U . . .
H18D H 0.352312 0.398183 0.080377 0.167 Uiso 1 1 calc R U . . .
H18E H 0.456674 0.423669 0.053156 0.167 Uiso 1 1 calc R U . . .
C19B C 0.6902(2) 0.7836(2) 0.28202(18) 0.0398(7) Uani 1 1 d . . . . .
C20B C 0.6098(2) 0.8346(2) 0.27753(16) 0.0356(7) Uani 1 1 d . . . . .
C21B C 0.5230(2) 0.8086(2) 0.30636(17) 0.0416(8) Uani 1 1 d . . . . .
H21C H 0.511286 0.754458 0.326888 0.050 Uiso 1 1 calc R U . . .
C22B C 0.4541(2) 0.8623(2) 0.30478(19) 0.0477(8) Uani 1 1 d . . . . .
H22C H 0.395876 0.845412 0.324789 0.057 Uiso 1 1 calc R U . . .
C23B C 0.4710(3) 0.9410(2) 0.2737(2) 0.0530(9) Uani 1 1 d . . . . .
H23C H 0.423902 0.977435 0.272695 0.064 Uiso 1 1 calc R U . . .
C24B C 0.5548(3) 0.9666(2) 0.2445(2) 0.0573(10) Uani 1 1 d . . . . .
H24C H 0.565075 1.019947 0.223051 0.069 Uiso 1 1 calc R U . . .
C25B C 0.6248(3) 0.9139(2) 0.24661(19) 0.0496(9) Uani 1 1 d . . . . .
H25C H 0.683063 0.931873 0.226881 0.059 Uiso 1 1 calc R U . . .
C26B C 0.6141(2) 0.6404(2) 0.45268(17) 0.0390(7) Uani 1 1 d . . . . .
C27B C 0.6256(2) 0.6998(2) 0.52437(16) 0.0356(7) Uani 1 1 d . . . . .
C28B C 0.7197(2) 0.7665(2) 0.56178(18) 0.0447(8) Uani 1 1 d . . . . .
H28A H 0.777609 0.775721 0.540908 0.054 Uiso 1 1 calc R U . . .
C29B C 0.7285(3) 0.8188(3) 0.6291(2) 0.0614(10) Uani 1 1 d . . . . .
H29C H 0.791864 0.864408 0.653948 0.074 Uiso 1 1 calc R U . . .
C30B C 0.6440(3) 0.8042(3) 0.6600(2) 0.0669(11) Uani 1 1 d . . . . .
H30C H 0.650247 0.838928 0.706531 0.080 Uiso 1 1 calc R U . . .
C31B C 0.5504(3) 0.7388(3) 0.6229(2) 0.0603(10) Uani 1 1 d . . . . .
H31C H 0.492942 0.729463 0.644162 0.072 Uiso 1 1 calc R U . . .
C32B C 0.5403(2) 0.6872(2) 0.55479(18) 0.0441(8) Uani 1 1 d . . . . .
H32C H 0.475750 0.643591 0.529168 0.053 Uiso 1 1 calc R U . . .
C33B C 0.7527(3) 0.4631(3) 0.4336(2) 0.0642(11) Uani 1 1 d . . . . .
H33C H 0.795829 0.419744 0.434859 0.077 Uiso 1 1 calc R U . . .
H33D H 0.763828 0.496647 0.483894 0.077 Uiso 1 1 calc R U . . .
C34B C 0.6178(3) 0.3192(3) 0.3781(2) 0.0599(10) Uani 1 1 d . . . . .
C35B C 0.5081(3) 0.2844(3) 0.3342(2) 0.0594(10) Uani 1 1 d . . . . .
C36B C 0.4712(4) 0.1912(3) 0.2982(3) 0.0729(12) Uani 1 1 d . . . . .
H36C H 0.514428 0.151511 0.305071 0.087 Uiso 1 1 calc R U . . .
C37B C 0.3712(4) 0.1567(3) 0.2523(3) 0.0864(14) Uani 1 1 d . . . . .
H37C H 0.347308 0.094100 0.226924 0.104 Uiso 1 1 calc R U . . .
C38B C 0.3069(4) 0.2134(4) 0.2438(3) 0.0968(16) Uani 1 1 d . . . . .
H38C H 0.238260 0.189078 0.213582 0.116 Uiso 1 1 calc R U . . .
C39B C 0.3417(4) 0.3050(4) 0.2790(3) 0.0966(17) Uani 1 1 d . . . . .
H39C H 0.297478 0.343829 0.271814 0.116 Uiso 1 1 calc R U . . .
C40B C 0.4425(3) 0.3415(3) 0.3254(3) 0.0757(13) Uani 1 1 d . . . . .
H40C H 0.465645 0.404217 0.350496 0.091 Uiso 1 1 calc R U . . .
O1C O 0.25858(15) 0.73922(14) 0.04558(11) 0.0398(5) Uani 1 1 d . . . . .
O2C O 0.40017(14) 0.85253(14) 0.02834(11) 0.0422(5) Uani 1 1 d . . . . .
O3C O 0.44864(16) 0.73753(16) -0.03130(13) 0.0528(6) Uani 1 1 d . . . . .
O4C O 0.09817(18) 0.94357(18) -0.11008(14) 0.0635(7) Uani 1 1 d . . . . .
O5C O 0.15937(14) 0.97947(13) 0.05469(11) 0.0383(5) Uani 1 1 d . . . . .
O6C O 0.29236(18) 1.09612(18) 0.04604(19) 0.0847(10) Uani 1 1 d . . . . .
O7C O 0.19296(14) 0.89801(14) 0.17973(11) 0.0366(5) Uani 1 1 d . . . . .
O8C O 0.01609(16) 0.86264(17) 0.14784(13) 0.0566(7) Uani 1 1 d . . . . .
O9C O 0.11051(16) 0.67458(15) 0.13564(13) 0.0505(6) Uani 1 1 d . . . . .
O10C O 0.1186(2) 0.52942(17) 0.09838(16) 0.0702(7) Uani 1 1 d . . . . .
C1C C 0.2918(2) 0.7992(2) -0.00161(17) 0.0400(8) Uani 1 1 d . . . . .
H1CA H 0.285302 0.760235 -0.049683 0.048 Uiso 1 1 calc R U . . .
C2C C 0.2266(2) 0.8669(2) -0.01408(16) 0.0379(7) Uani 1 1 d . . . . .
H2CA H 0.259677 0.912718 -0.041393 0.046 Uiso 1 1 calc R U . . .
C3C C 0.2274(2) 0.9199(2) 0.06133(16) 0.0340(7) Uani 1 1 d . . . . .
H3CA H 0.299971 0.958378 0.086632 0.041 Uiso 1 1 calc R U . . .
C4C C 0.1889(2) 0.8510(2) 0.10715(16) 0.0334(7) Uani 1 1 d . . . . .
H4CA H 0.115844 0.813259 0.082478 0.040 Uiso 1 1 calc R U . . .
C5C C 0.2592(2) 0.7862(2) 0.11681(16) 0.0377(7) Uani 1 1 d . . . . .
H5CA H 0.331824 0.824170 0.142467 0.045 Uiso 1 1 calc R U . . .
C6C C 0.4724(2) 0.8131(2) 0.00888(17) 0.0392(7) Uani 1 1 d . . . . .
C7C C 0.5810(2) 0.8720(2) 0.04300(16) 0.0376(7) Uani 1 1 d . . . . .
C8C C 0.6058(2) 0.9670(2) 0.06894(18) 0.0447(8) Uani 1 1 d . . . . .
H8CA H 0.552534 0.997061 0.064133 0.054 Uiso 1 1 calc R U . . .
C9C C 0.7084(3) 1.0180(3) 0.1019(2) 0.0565(10) Uani 1 1 d . . . . .
H9CA H 0.725365 1.083000 0.118807 0.068 Uiso 1 1 calc R U . . .
C10C C 0.7861(3) 0.9740(3) 0.1102(2) 0.0587(10) Uani 1 1 d . . . . .
H10H H 0.855681 1.008737 0.134023 0.070 Uiso 1 1 calc R U . . .
C11C C 0.7627(3) 0.8794(3) 0.0840(2) 0.0584(10) Uani 1 1 d . . . . .
H11H H 0.816229 0.849650 0.089158 0.070 Uiso 1 1 calc R U . . .
C12C C 0.6602(2) 0.8285(2) 0.05004(19) 0.0493(8) Uani 1 1 d . . . . .
H12B H 0.643937 0.763952 0.031573 0.059 Uiso 1 1 calc R U . . .
C13C C 0.1169(2) 0.8109(2) -0.06136(17) 0.0439(8) Uani 1 1 d . . . . .
H13C H 0.124238 0.761843 -0.097761 0.053 Uiso 1 1 calc R U . . .
H13D H 0.076693 0.779753 -0.029688 0.053 Uiso 1 1 calc R U . . .
C14C C 0.0550(2) 0.8670(2) -0.10101(17) 0.0428(8) Uani 1 1 d . . . . .
C15C C -0.0633(2) 0.8233(2) -0.13231(18) 0.0482(8) Uani 1 1 d . . . . .
C16C C -0.1070(3) 0.8895(3) -0.1736(3) 0.0865(14) Uani 1 1 d . . . . .
H16F H -0.093838 0.948523 -0.140393 0.130 Uiso 1 1 calc R U . . .
H16G H -0.073138 0.900391 -0.213244 0.130 Uiso 1 1 calc R U . . .
H16H H -0.181999 0.862312 -0.193843 0.130 Uiso 1 1 calc R U . . .
C17C C -0.0836(3) 0.7312(3) -0.1839(3) 0.0888(15) Uani 1 1 d . . . . .
H17F H -0.055355 0.688752 -0.157099 0.133 Uiso 1 1 calc R U . . .
H17G H -0.158583 0.703893 -0.204101 0.133 Uiso 1 1 calc R U . . .
H17H H -0.049722 0.741972 -0.223502 0.133 Uiso 1 1 calc R U . . .
C18C C -0.1148(3) 0.8083(4) -0.0689(2) 0.0902(15) Uani 1 1 d . . . . .
H18F H -0.086851 0.765711 -0.042164 0.135 Uiso 1 1 calc R U . . .
H18G H -0.100171 0.867931 -0.036039 0.135 Uiso 1 1 calc R U . . .
H18H H -0.190111 0.781885 -0.088188 0.135 Uiso 1 1 calc R U . . .
C19C C 0.2027(2) 1.0677(2) 0.0488(2) 0.0486(9) Uani 1 1 d . . . . .
C20C C 0.1283(2) 1.1252(2) 0.04498(19) 0.0454(8) Uani 1 1 d . . . . .
C21C C 0.1677(3) 1.2191(3) 0.0466(3) 0.0926(17) Uani 1 1 d . . . . .
H21D H 0.238978 1.244221 0.048067 0.111 Uiso 1 1 calc R U . . .
C22C C 0.1030(4) 1.2769(3) 0.0459(4) 0.111(2) Uani 1 1 d . . . . .
H22D H 0.130630 1.341495 0.048434 0.134 Uiso 1 1 calc R U . . .
C23C C -0.0006(3) 1.2402(3) 0.0417(3) 0.0740(13) Uani 1 1 d . . . . .
H23D H -0.044614 1.279529 0.041323 0.089 Uiso 1 1 calc R U . . .
C24C C -0.0405(3) 1.1475(3) 0.0381(2) 0.0575(10) Uani 1 1 d . . . . .
H24D H -0.112718 1.122388 0.033762 0.069 Uiso 1 1 calc R U . . .
C25C C 0.0237(2) 1.0893(2) 0.04082(18) 0.0447(8) Uani 1 1 d . . . . .
H25D H -0.004330 1.025093 0.039783 0.054 Uiso 1 1 calc R U . . .
C26C C 0.0976(2) 0.8939(2) 0.19413(18) 0.0401(8) Uani 1 1 d . . . . .
C27C C 0.1073(2) 0.9304(2) 0.27232(17) 0.0384(7) Uani 1 1 d . . . . .
C28C C 0.1992(2) 0.9887(2) 0.31940(18) 0.0468(8) Uani 1 1 d . . . . .
H28B H 0.260169 1.006191 0.302436 0.056 Uiso 1 1 calc R U . . .
C29C C 0.2014(3) 1.0212(3) 0.3915(2) 0.0617(10) Uani 1 1 d . . . . .
H29D H 0.262934 1.063358 0.422967 0.074 Uiso 1 1 calc R U . . .
C30C C 0.1130(3) 0.9916(3) 0.4174(2) 0.0739(12) Uani 1 1 d . . . . .
H30D H 0.115165 1.011621 0.466976 0.089 Uiso 1 1 calc R U . . .
C31C C 0.0223(4) 0.9330(3) 0.3703(3) 0.0807(13) Uani 1 1 d . . . . .
H31D H -0.037753 0.912784 0.387838 0.097 Uiso 1 1 calc R U . . .
C32C C 0.0183(3) 0.9035(2) 0.2977(2) 0.0594(10) Uani 1 1 d . . . . .
H32D H -0.044880 0.865077 0.265433 0.071 Uiso 1 1 calc R U . . .
C33C C 0.2226(2) 0.7118(2) 0.15961(19) 0.0476(8) Uani 1 1 d . . . . .
H33E H 0.255361 0.661484 0.151692 0.057 Uiso 1 1 calc R U . . .
H33F H 0.243398 0.739044 0.212268 0.057 Uiso 1 1 calc R U . . .
C34C C 0.0677(3) 0.5838(2) 0.10364(19) 0.0473(8) Uani 1 1 d . . . . .
C35C C -0.0479(2) 0.5623(2) 0.07483(18) 0.0437(8) Uani 1 1 d . . . . .
C36C C -0.1018(3) 0.4753(2) 0.0307(2) 0.0629(10) Uani 1 1 d . . . . .
H36D H -0.065414 0.431473 0.020712 0.075 Uiso 1 1 calc R U . . .
C37C C -0.2086(4) 0.4528(3) 0.0015(2) 0.0745(12) Uani 1 1 d . . . . .
H37D H -0.245056 0.393683 -0.028362 0.089 Uiso 1 1 calc R U . . .
C38C C -0.2615(3) 0.5166(3) 0.0160(2) 0.0717(12) Uani 1 1 d . . . . .
H38D H -0.334430 0.501027 -0.003838 0.086 Uiso 1 1 calc R U . . .
C39C C -0.2086(3) 0.6040(3) 0.0597(2) 0.0657(11) Uani 1 1 d . . . . .
H39D H -0.245073 0.647785 0.069358 0.079 Uiso 1 1 calc R U . . .
C40C C -0.1013(3) 0.6261(2) 0.0891(2) 0.0539(9) Uani 1 1 d . . . . .
H40D H -0.064854 0.685134 0.118930 0.065 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 0.0033 0.0016 '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 0.0106 0.0060 '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 C5 114.3(2) . . ?
C34 O3 C1 116.3(2) . . ?
C12 O5 C3 117.3(2) . . ?
C19 O7 C4 116.8(2) . . ?
C27 O9 C26 118.7(3) . . ?
O1 C1 O3 109.9(2) . . ?
O1 C1 C2 112.6(2) . . ?
O3 C1 C2 107.1(2) . . ?
O1 C1 H1A 109.1 . . ?
O3 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C3 C2 C1 108.3(2) . . ?
C3 C2 C6 111.5(2) . . ?
C1 C2 C6 109.7(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C6 C2 H2A 109.1 . . ?
O5 C3 C4 106.4(2) . . ?
O5 C3 C2 111.7(2) . . ?
C4 C3 C2 110.0(2) . . ?
O5 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
O7 C4 C3 110.6(2) . . ?
O7 C4 C5 107.1(2) . . ?
C3 C4 C5 110.4(2) . . ?
O7 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
O1 C5 C26 108.0(2) . . ?
O1 C5 C4 109.0(2) . . ?
C26 C5 C4 113.0(2) . . ?
O1 C5 H5A 108.9 . . ?
C26 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C7 C6 C2 114.0(3) . . ?
C7 C6 H6A 108.7 . . ?
C2 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 C6 120.1(3) . . ?
O2 C7 C8 121.8(3) . . ?
C6 C7 C8 118.0(3) . . ?
C9 C8 C11 110.7(3) . . ?
C9 C8 C7 111.1(3) . . ?
C11 C8 C7 108.9(3) . . ?
C9 C8 C10 110.3(4) . . ?
C11 C8 C10 109.4(4) . . ?
C7 C8 C10 106.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 O5 122.9(3) . . ?
O6 C12 C13 124.9(3) . . ?
O5 C12 C13 112.2(3) . . ?
C18 C13 C14 119.2(3) . . ?
C18 C13 C12 122.7(3) . . ?
C14 C13 C12 118.0(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
O8 C19 O7 123.0(3) . . ?
O8 C19 C20 125.6(3) . . ?
O7 C19 C20 111.4(2) . . ?
C21 C20 C25 119.6(3) . . ?
C21 C20 C19 117.6(3) . . ?
C25 C20 C19 122.8(3) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25A 120.0 . . ?
C20 C25 H25A 120.0 . . ?
O9 C26 C5 109.6(3) . . ?
O9 C26 H26A 109.8 . . ?
C5 C26 H26A 109.8 . . ?
O9 C26 H26B 109.8 . . ?
C5 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O10 C27 O9 122.9(3) . . ?
O10 C27 C28 125.3(3) . . ?
O9 C27 C28 111.8(3) . . ?
C33 C28 C29 119.4(4) . . ?
C33 C28 C27 118.8(4) . . ?
C29 C28 C27 121.9(3) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 120.6(5) . . ?
C32 C33 H33A 119.7 . . ?
C28 C33 H33A 119.7 . . ?
O4 C34 O3 122.4(3) . . ?
O4 C34 C35 125.1(3) . . ?
O3 C34 C35 112.5(3) . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 C34 122.5(3) . . ?
C40 C35 C34 118.2(3) . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C35 C40 C39 120.8(4) . . ?
C35 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C1A O1A C5A 115.3(2) . . ?
C34A O2A C1A 116.2(3) . . ?
C12A O5A C3A 117.2(2) . . ?
C19A O7A C4A 116.9(2) . . ?
C27A O9A C26A 118.5(3) . . ?
O1A C1A O2A 109.6(3) . . ?
O1A C1A C2A 113.0(3) . . ?
O2A C1A C2A 106.8(3) . . ?
O1A C1A H1AA 109.1 . . ?
O2A C1A H1AA 109.1 . . ?
C2A C1A H1AA 109.1 . . ?
C1A C2A C3A 107.8(3) . . ?
C1A C2A C6A 110.4(3) . . ?
C3A C2A C6A 112.2(2) . . ?
C1A C2A H2AA 108.8 . . ?
C3A C2A H2AA 108.8 . . ?
C6A C2A H2AA 108.8 . . ?
O5A C3A C4A 106.8(2) . . ?
O5A C3A C2A 111.6(3) . . ?
C4A C3A C2A 109.5(3) . . ?
O5A C3A H3AA 109.6 . . ?
C4A C3A H3AA 109.6 . . ?
C2A C3A H3AA 109.6 . . ?
O7A C4A C3A 110.2(2) . . ?
O7A C4A C5A 107.1(2) . . ?
C3A C4A C5A 109.7(2) . . ?
O7A C4A H4AA 109.9 . . ?
C3A C4A H4AA 109.9 . . ?
C5A C4A H4AA 109.9 . . ?
O1A C5A C26A 107.1(3) . . ?
O1A C5A C4A 109.0(2) . . ?
C26A C5A C4A 113.2(2) . . ?
O1A C5A H5AA 109.2 . . ?
C26A C5A H5AA 109.2 . . ?
C4A C5A H5AA 109.2 . . ?
C7A C6A C2A 114.1(3) . . ?
C7A C6A H6AA 108.7 . . ?
C2A C6A H6AA 108.7 . . ?
C7A C6A H6AB 108.7 . . ?
C2A C6A H6AB 108.7 . . ?
H6AA C6A H6AB 107.6 . . ?
O4A C7A C6A 119.1(4) . . ?
O4A C7A C8A 122.4(3) . . ?
C6A C7A C8A 118.5(3) . . ?
C7A C8A C10A 110.7(3) . . ?
C7A C8A C9A 107.7(3) . . ?
C10A C8A C9A 109.8(4) . . ?
C7A C8A C11A 109.2(4) . . ?
C10A C8A C11A 110.1(3) . . ?
C9A C8A C11A 109.3(3) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O6A C12A O5A 122.8(3) . . ?
O6A C12A C13A 125.2(3) . . ?
O5A C12A C13A 112.0(3) . . ?
C14A C13A C18A 119.3(3) . . ?
C14A C13A C12A 117.9(3) . . ?
C18A C13A C12A 122.7(3) . . ?
C13A C14A C15A 120.5(4) . . ?
C13A C14A H14B 119.7 . . ?
C15A C14A H14B 119.7 . . ?
C16A C15A C14A 119.9(4) . . ?
C16A C15A H15B 120.1 . . ?
C14A C15A H15B 120.1 . . ?
C15A C16A C17A 119.8(4) . . ?
C15A C16A H16B 120.1 . . ?
C17A C16A H16B 120.1 . . ?
C16A C17A C18A 120.9(4) . . ?
C16A C17A H17B 119.6 . . ?
C18A C17A H17B 119.6 . . ?
C17A C18A C13A 119.6(3) . . ?
C17A C18A H18B 120.2 . . ?
C13A C18A H18B 120.2 . . ?
O8A C19A O7A 122.7(3) . . ?
O8A C19A C20A 124.9(3) . . ?
O7A C19A C20A 112.4(2) . . ?
C25A C20A C21A 119.8(3) . . ?
C25A C20A C19A 118.3(3) . . ?
C21A C20A C19A 121.9(3) . . ?
C22A C21A C20A 120.0(3) . . ?
C22A C21A H21B 120.0 . . ?
C20A C21A H21B 120.0 . . ?
C21A C22A C23A 119.9(3) . . ?
C21A C22A H22B 120.1 . . ?
C23A C22A H22B 120.1 . . ?
C24A C23A C22A 120.1(3) . . ?
C24A C23A H23B 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C23A C24A C25A 120.3(3) . . ?
C23A C24A H24B 119.9 . . ?
C25A C24A H24B 119.9 . . ?
C24A C25A C20A 120.0(3) . . ?
C24A C25A H25B 120.0 . . ?
C20A C25A H25B 120.0 . . ?
O9A C26A C5A 107.9(3) . . ?
O9A C26A H26C 110.1 . . ?
C5A C26A H26C 110.1 . . ?
O9A C26A H26D 110.1 . . ?
C5A C26A H26D 110.1 . . ?
H26C C26A H26D 108.4 . . ?
O10A C27A O9A 123.0(3) . . ?
O10A C27A C28A 125.3(3) . . ?
O9A C27A C28A 111.6(3) . . ?
C29A C28A C33A 119.0(3) . . ?
C29A C28A C27A 118.5(3) . . ?
C33A C28A C27A 122.4(3) . . ?
C30A C29A C28A 121.0(4) . . ?
C30A C29A H29B 119.5 . . ?
C28A C29A H29B 119.5 . . ?
C31A C30A C29A 120.4(4) . . ?
C31A C30A H30B 119.8 . . ?
C29A C30A H30B 119.8 . . ?
C30A C31A C32A 119.9(4) . . ?
C30A C31A H31B 120.0 . . ?
C32A C31A H31B 120.0 . . ?
C31A C32A C33A 120.0(4) . . ?
C31A C32A H32B 120.0 . . ?
C33A C32A H32B 120.0 . . ?
C28A C33A C32A 119.7(4) . . ?
C28A C33A H33B 120.2 . . ?
C32A C33A H33B 120.2 . . ?
O3A C34A O2A 122.2(3) . . ?
O3A C34A C35A 126.0(3) . . ?
O2A C34A C35A 111.8(3) . . ?
C36A C35A C40A 119.3(4) . . ?
C36A C35A C34A 122.7(3) . . ?
C40A C35A C34A 118.0(4) . . ?
C35A C36A C37A 120.1(4) . . ?
C35A C36A H36B 119.9 . . ?
C37A C36A H36B 119.9 . . ?
C38A C37A C36A 119.7(5) . . ?
C38A C37A H37B 120.2 . . ?
C36A C37A H37B 120.2 . . ?
C39A C38A C37A 120.6(4) . . ?
C39A C38A H38B 119.7 . . ?
C37A C38A H38B 119.7 . . ?
C38A C39A C40A 120.5(4) . . ?
C38A C39A H39B 119.8 . . ?
C40A C39A H39B 119.8 . . ?
C39A C40A C35A 119.8(4) . . ?
C39A C40A H40B 120.1 . . ?
C35A C40A H40B 120.1 . . ?
C1B O1B C5B 114.8(2) . . ?
C6B O2B C1B 115.3(2) . . ?
C19B O5B C3B 116.0(2) . . ?
C26B O7B C4B 116.9(2) . . ?
C34B O9B C33B 119.4(3) . . ?
O1B C1B O2B 109.5(2) . . ?
O1B C1B C2B 113.1(2) . . ?
O2B C1B C2B 109.0(3) . . ?
O1B C1B H1BA 108.4 . . ?
O2B C1B H1BA 108.4 . . ?
C2B C1B H1BA 108.4 . . ?
C1B C2B C13B 108.9(2) . . ?
C1B C2B C3B 108.4(2) . . ?
C13B C2B C3B 114.1(2) . . ?
C1B C2B H2BA 108.4 . . ?
C13B C2B H2BA 108.4 . . ?
C3B C2B H2BA 108.4 . . ?
O5B C3B C4B 106.1(2) . . ?
O5B C3B C2B 112.3(2) . . ?
C4B C3B C2B 110.3(2) . . ?
O5B C3B H3BA 109.4 . . ?
C4B C3B H3BA 109.4 . . ?
C2B C3B H3BA 109.4 . . ?
O7B C4B C3B 109.8(2) . . ?
O7B C4B C5B 108.0(2) . . ?
C3B C4B C5B 110.3(2) . . ?
O7B C4B H4BA 109.6 . . ?
C3B C4B H4BA 109.6 . . ?
C5B C4B H4BA 109.6 . . ?
O1B C5B C33B 107.2(3) . . ?
O1B C5B C4B 109.0(2) . . ?
C33B C5B C4B 112.7(3) . . ?
O1B C5B H5BA 109.3 . . ?
C33B C5B H5BA 109.3 . . ?
C4B C5B H5BA 109.3 . . ?
O3B C6B O2B 122.4(3) . . ?
O3B C6B C7B 125.6(3) . . ?
O2B C6B C7B 112.0(3) . . ?
C12B C7B C8B 120.0(3) . . ?
C12B C7B C6B 123.1(3) . . ?
C8B C7B C6B 116.8(3) . . ?
C7B C8B C9B 119.1(4) . . ?
C7B C8B H8BA 120.5 . . ?
C9B C8B H8BA 120.5 . . ?
C10B C9B C8B 120.0(4) . . ?
C10B C9B H9BA 120.0 . . ?
C8B C9B H9BA 120.0 . . ?
C9B C10B C11B 121.1(4) . . ?
C9B C10B H10G 119.4 . . ?
C11B C10B H10G 119.4 . . ?
C10B C11B C12B 119.7(4) . . ?
C10B C11B H11G 120.1 . . ?
C12B C11B H11G 120.1 . . ?
C7B C12B C11B 120.0(4) . . ?
C7B C12B H12A 120.0 . . ?
C11B C12B H12A 120.0 . . ?
C14B C13B C2B 115.2(3) . . ?
C14B C13B H13A 108.5 . . ?
C2B C13B H13A 108.5 . . ?
C14B C13B H13B 108.5 . . ?
C2B C13B H13B 108.5 . . ?
H13A C13B H13B 107.5 . . ?
O4B C14B C13B 120.4(3) . . ?
O4B C14B C15B 121.3(3) . . ?
C13B C14B C15B 118.3(3) . . ?
C18B C15B C17B 110.7(3) . . ?
C18B C15B C14B 109.7(3) . . ?
C17B C15B C14B 109.0(3) . . ?
C18B C15B C16B 110.8(4) . . ?
C17B C15B C16B 108.6(3) . . ?
C14B C15B C16B 107.8(3) . . ?
C15B C16B H16C 109.5 . . ?
C15B C16B H16D 109.5 . . ?
H16C C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16C C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C17B H17C 109.5 . . ?
C15B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17C C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C18B H18C 109.5 . . ?
C15B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
H18C C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
O6B C19B O5B 123.4(3) . . ?
O6B C19B C20B 124.1(3) . . ?
O5B C19B C20B 112.4(2) . . ?
C25B C20B C21B 119.1(3) . . ?
C25B C20B C19B 118.3(3) . . ?
C21B C20B C19B 122.5(3) . . ?
C22B C21B C20B 119.9(3) . . ?
C22B C21B H21C 120.0 . . ?
C20B C21B H21C 120.0 . . ?
C21B C22B C23B 119.7(3) . . ?
C21B C22B H22C 120.1 . . ?
C23B C22B H22C 120.1 . . ?
C24B C23B C22B 120.9(3) . . ?
C24B C23B H23C 119.5 . . ?
C22B C23B H23C 119.5 . . ?
C23B C24B C25B 119.7(3) . . ?
C23B C24B H24C 120.1 . . ?
C25B C24B H24C 120.1 . . ?
C24B C25B C20B 120.5(3) . . ?
C24B C25B H25C 119.7 . . ?
C20B C25B H25C 119.7 . . ?
O8B C26B O7B 122.8(3) . . ?
O8B C26B C27B 125.0(3) . . ?
O7B C26B C27B 112.2(2) . . ?
C32B C27B C28B 119.7(3) . . ?
C32B C27B C26B 118.5(3) . . ?
C28B C27B C26B 121.8(3) . . ?
C29B C28B C27B 120.3(3) . . ?
C29B C28B H28A 119.9 . . ?
C27B C28B H28A 119.9 . . ?
C28B C29B C30B 119.7(3) . . ?
C28B C29B H29C 120.1 . . ?
C30B C29B H29C 120.1 . . ?
C31B C30B C29B 120.2(3) . . ?
C31B C30B H30C 119.9 . . ?
C29B C30B H30C 119.9 . . ?
C30B C31B C32B 120.5(3) . . ?
C30B C31B H31C 119.7 . . ?
C32B C31B H31C 119.7 . . ?
C31B C32B C27B 119.5(3) . . ?
C31B C32B H32C 120.2 . . ?
C27B C32B H32C 120.2 . . ?
O9B C33B C5B 108.7(3) . . ?
O9B C33B H33C 109.9 . . ?
C5B C33B H33C 109.9 . . ?
O9B C33B H33D 109.9 . . ?
C5B C33B H33D 109.9 . . ?
H33C C33B H33D 108.3 . . ?
O10B C34B O9B 122.0(4) . . ?
O10B C34B C35B 126.8(4) . . ?
O9B C34B C35B 111.1(3) . . ?
C40B C35B C36B 119.3(4) . . ?
C40B C35B C34B 122.7(4) . . ?
C36B C35B C34B 118.0(4) . . ?
C37B C36B C35B 120.3(4) . . ?
C37B C36B H36C 119.9 . . ?
C35B C36B H36C 119.9 . . ?
C38B C37B C36B 120.1(5) . . ?
C38B C37B H37C 120.0 . . ?
C36B C37B H37C 120.0 . . ?
C37B C38B C39B 120.4(5) . . ?
C37B C38B H38C 119.8 . . ?
C39B C38B H38C 119.8 . . ?
C38B C39B C40B 120.5(5) . . ?
C38B C39B H39C 119.8 . . ?
C40B C39B H39C 119.8 . . ?
C35B C40B C39B 119.4(4) . . ?
C35B C40B H40C 120.3 . . ?
C39B C40B H40C 120.3 . . ?
C1C O1C C5C 114.9(2) . . ?
C6C O2C C1C 116.3(2) . . ?
C19C O5C C3C 116.6(2) . . ?
C26C O7C C4C 115.3(2) . . ?
C34C O9C C33C 119.5(3) . . ?
O1C C1C O2C 110.2(2) . . ?
O1C C1C C2C 112.5(2) . . ?
O2C C1C C2C 108.5(2) . . ?
O1C C1C H1CA 108.5 . . ?
O2C C1C H1CA 108.5 . . ?
C2C C1C H1CA 108.5 . . ?
C1C C2C C13C 108.1(2) . . ?
C1C C2C C3C 108.3(2) . . ?
C13C C2C C3C 114.3(2) . . ?
C1C C2C H2CA 108.7 . . ?
C13C C2C H2CA 108.7 . . ?
C3C C2C H2CA 108.7 . . ?
O5C C3C C4C 107.3(2) . . ?
O5C C3C C2C 111.8(2) . . ?
C4C C3C C2C 109.6(2) . . ?
O5C C3C H3CA 109.3 . . ?
C4C C3C H3CA 109.3 . . ?
C2C C3C H3CA 109.3 . . ?
O7C C4C C3C 111.3(2) . . ?
O7C C4C C5C 107.2(2) . . ?
C3C C4C C5C 109.7(2) . . ?
O7C C4C H4CA 109.5 . . ?
C3C C4C H4CA 109.5 . . ?
C5C C4C H4CA 109.5 . . ?
O1C C5C C33C 107.5(2) . . ?
O1C C5C C4C 108.9(2) . . ?
C33C C5C C4C 112.9(2) . . ?
O1C C5C H5CA 109.1 . . ?
C33C C5C H5CA 109.1 . . ?
C4C C5C H5CA 109.1 . . ?
O3C C6C O2C 122.7(3) . . ?
O3C C6C C7C 124.9(3) . . ?
O2C C6C C7C 112.4(3) . . ?
C8C C7C C12C 119.5(3) . . ?
C8C C7C C6C 122.7(3) . . ?
C12C C7C C6C 117.8(3) . . ?
C7C C8C C9C 120.1(3) . . ?
C7C C8C H8CA 120.0 . . ?
C9C C8C H8CA 120.0 . . ?
C10C C9C C8C 120.1(3) . . ?
C10C C9C H9CA 120.0 . . ?
C8C C9C H9CA 120.0 . . ?
C9C C10C C11C 120.5(3) . . ?
C9C C10C H10H 119.8 . . ?
C11C C10C H10H 119.8 . . ?
C10C C11C C12C 119.5(3) . . ?
C10C C11C H11H 120.3 . . ?
C12C C11C H11H 120.3 . . ?
C11C C12C C7C 120.4(3) . . ?
C11C C12C H12B 119.8 . . ?
C7C C12C H12B 119.8 . . ?
C14C C13C C2C 115.3(3) . . ?
C14C C13C H13C 108.5 . . ?
C2C C13C H13C 108.5 . . ?
C14C C13C H13D 108.5 . . ?
C2C C13C H13D 108.5 . . ?
H13C C13C H13D 107.5 . . ?
O4C C14C C13C 120.7(3) . . ?
O4C C14C C15C 120.8(3) . . ?
C13C C14C C15C 118.4(3) . . ?
C16C C15C C17C 109.7(3) . . ?
C16C C15C C18C 109.3(3) . . ?
C17C C15C C18C 110.6(3) . . ?
C16C C15C C14C 108.9(3) . . ?
C17C C15C C14C 109.5(3) . . ?
C18C C15C C14C 108.9(3) . . ?
C15C C16C H16F 109.5 . . ?
C15C C16C H16G 109.5 . . ?
H16F C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16F C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C15C C17C H17F 109.5 . . ?
C15C C17C H17G 109.5 . . ?
H17F C17C H17G 109.5 . . ?
C15C C17C H17H 109.5 . . ?
H17F C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C15C C18C H18F 109.5 . . ?
C15C C18C H18G 109.5 . . ?
H18F C18C H18G 109.5 . . ?
C15C C18C H18H 109.5 . . ?
H18F C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
O6C C19C O5C 122.8(3) . . ?
O6C C19C C20C 124.1(3) . . ?
O5C C19C C20C 113.1(3) . . ?
C25C C20C C21C 119.1(3) . . ?
C25C C20C C19C 123.3(3) . . ?
C21C C20C C19C 117.6(3) . . ?
C20C C21C C22C 120.3(4) . . ?
C20C C21C H21D 119.9 . . ?
C22C C21C H21D 119.9 . . ?
C23C C22C C21C 119.9(4) . . ?
C23C C22C H22D 120.1 . . ?
C21C C22C H22D 120.1 . . ?
C24C C23C C22C 120.2(4) . . ?
C24C C23C H23D 119.9 . . ?
C22C C23C H23D 119.9 . . ?
C23C C24C C25C 120.6(3) . . ?
C23C C24C H24D 119.7 . . ?
C25C C24C H24D 119.7 . . ?
C20C C25C C24C 119.9(3) . . ?
C20C C25C H25D 120.1 . . ?
C24C C25C H25D 120.1 . . ?
O8C C26C O7C 122.9(3) . . ?
O8C C26C C27C 124.9(3) . . ?
O7C C26C C27C 112.2(2) . . ?
C28C C27C C32C 119.9(3) . . ?
C28C C27C C26C 123.4(3) . . ?
C32C C27C C26C 116.7(3) . . ?
C27C C28C C29C 119.9(3) . . ?
C27C C28C H28B 120.1 . . ?
C29C C28C H28B 120.1 . . ?
C28C C29C C30C 120.0(4) . . ?
C28C C29C H29D 120.0 . . ?
C30C C29C H29D 120.0 . . ?
C31C C30C C29C 119.6(4) . . ?
C31C C30C H30D 120.2 . . ?
C29C C30C H30D 120.2 . . ?
C30C C31C C32C 120.7(4) . . ?
C30C C31C H31D 119.7 . . ?
C32C C31C H31D 119.7 . . ?
C31C C32C C27C 119.8(4) . . ?
C31C C32C H32D 120.1 . . ?
C27C C32C H32D 120.1 . . ?
O9C C33C C5C 109.4(2) . . ?
O9C C33C H33E 109.8 . . ?
C5C C33C H33E 109.8 . . ?
O9C C33C H33F 109.8 . . ?
C5C C33C H33F 109.8 . . ?
H33E C33C H33F 108.2 . . ?
O10C C34C O9C 123.1(3) . . ?
O10C C34C C35C 126.0(3) . . ?
O9C C34C C35C 110.9(3) . . ?
C40C C35C C36C 119.7(3) . . ?
C40C C35C C34C 122.3(3) . . ?
C36C C35C C34C 118.0(3) . . ?
C37C C36C C35C 120.2(4) . . ?
C37C C36C H36D 119.9 . . ?
C35C C36C H36D 119.9 . . ?
C38C C37C C36C 119.9(4) . . ?
C38C C37C H37D 120.1 . . ?
C36C C37C H37D 120.1 . . ?
C37C C38C C39C 120.6(4) . . ?
C37C C38C H38D 119.7 . . ?
C39C C38C H38D 119.7 . . ?
C38C C39C C40C 119.3(4) . . ?
C38C C39C H39D 120.3 . . ?
C40C C39C H39D 120.3 . . ?
C35C C40C C39C 120.4(3) . . ?
C35C C40C H40D 119.8 . . ?
C39C C40C H40D 119.8 . . ?
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 1.403(4) . ?
O1 C5 1.430(3) . ?
O2 C7 1.209(4) . ?
O3 C34 1.366(3) . ?
O3 C1 1.439(3) . ?
O4 C34 1.198(4) . ?
O5 C12 1.348(4) . ?
O5 C3 1.446(3) . ?
O6 C12 1.198(3) . ?
O7 C19 1.363(3) . ?
O7 C4 1.447(3) . ?
O8 C19 1.196(3) . ?
O9 C27 1.331(4) . ?
O9 C26 1.437(4) . ?
O10 C27 1.205(4) . ?
C1 C2 1.531(4) . ?
C1 H1A 0.9900 . ?
C2 C3 1.526(4) . ?
C2 C6 1.540(4) . ?
C2 H2A 0.9900 . ?
C3 C4 1.497(4) . ?
C3 H3A 0.9900 . ?
C4 C5 1.526(4) . ?
C4 H4A 0.9900 . ?
C5 C26 1.506(4) . ?
C5 H5A 0.9900 . ?
C6 C7 1.504(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.526(5) . ?
C8 C9 1.522(5) . ?
C8 C11 1.529(6) . ?
C8 C10 1.529(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.486(4) . ?
C13 C18 1.378(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9400 . ?
C15 C16 1.372(5) . ?
C15 H15A 0.9400 . ?
C16 C17 1.363(5) . ?
C16 H16A 0.9400 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9400 . ?
C18 H18A 0.9400 . ?
C19 C20 1.480(4) . ?
C20 C21 1.383(4) . ?
C20 C25 1.387(4) . ?
C21 C22 1.380(5) . ?
C21 H21A 0.9400 . ?
C22 C23 1.377(5) . ?
C22 H22A 0.9400 . ?
C23 C24 1.372(5) . ?
C23 H23A 0.9400 . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9400 . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.474(5) . ?
C28 C33 1.373(5) . ?
C28 C29 1.377(5) . ?
C29 C30 1.392(5) . ?
C29 H29A 0.9400 . ?
C30 C31 1.380(7) . ?
C30 H30A 0.9400 . ?
C31 C32 1.365(7) . ?
C31 H31A 0.9400 . ?
C32 C33 1.368(6) . ?
C32 H32A 0.9400 . ?
C33 H33A 0.9400 . ?
C34 C35 1.478(4) . ?
C35 C36 1.376(5) . ?
C35 C40 1.376(4) . ?
C36 C37 1.391(5) . ?
C36 H36A 0.9400 . ?
C37 C38 1.376(6) . ?
C37 H37A 0.9400 . ?
C38 C39 1.357(6) . ?
C38 H38A 0.9400 . ?
C39 C40 1.381(5) . ?
C39 H39A 0.9400 . ?
C40 H40A 0.9400 . ?
O1A C1A 1.410(4) . ?
O1A C5A 1.435(4) . ?
O2A C34A 1.371(4) . ?
O2A C1A 1.444(4) . ?
O3A C34A 1.193(4) . ?
O4A C7A 1.218(4) . ?
O5A C12A 1.348(4) . ?
O5A C3A 1.453(4) . ?
O6A C12A 1.197(4) . ?
O7A C19A 1.358(3) . ?
O7A C4A 1.439(3) . ?
O8A C19A 1.207(3) . ?
O9A C27A 1.350(4) . ?
O9A C26A 1.440(4) . ?
O10A C27A 1.200(4) . ?
C1A C2A 1.517(4) . ?
C1A H1AA 0.9900 . ?
C2A C3A 1.529(4) . ?
C2A C6A 1.533(4) . ?
C2A H2AA 0.9900 . ?
C3A C4A 1.508(4) . ?
C3A H3AA 0.9900 . ?
C4A C5A 1.529(4) . ?
C4A H4AA 0.9900 . ?
C5A C26A 1.505(4) . ?
C5A H5AA 0.9900 . ?
C6A C7A 1.504(5) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C7A C8A 1.517(5) . ?
C8A C10A 1.528(5) . ?
C8A C9A 1.534(6) . ?
C8A C11A 1.538(5) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A H9AC 0.9700 . ?
C10A H10D 0.9700 . ?
C10A H10E 0.9700 . ?
C10A H10F 0.9700 . ?
C11A H11D 0.9700 . ?
C11A H11E 0.9700 . ?
C11A H11F 0.9700 . ?
C12A C13A 1.481(5) . ?
C13A C14A 1.385(5) . ?
C13A C18A 1.386(4) . ?
C14A C15A 1.387(5) . ?
C14A H14B 0.9400 . ?
C15A C16A 1.373(5) . ?
C15A H15B 0.9400 . ?
C16A C17A 1.375(5) . ?
C16A H16B 0.9400 . ?
C17A C18A 1.384(5) . ?
C17A H17B 0.9400 . ?
C18A H18B 0.9400 . ?
C19A C20A 1.474(4) . ?
C20A C25A 1.382(4) . ?
C20A C21A 1.387(4) . ?
C21A C22A 1.380(5) . ?
C21A H21B 0.9400 . ?
C22A C23A 1.380(5) . ?
C22A H22B 0.9400 . ?
C23A C24A 1.377(5) . ?
C23A H23B 0.9400 . ?
C24A C25A 1.376(5) . ?
C24A H24B 0.9400 . ?
C25A H25B 0.9400 . ?
C26A H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C27A C28A 1.483(5) . ?
C28A C29A 1.374(5) . ?
C28A C33A 1.387(5) . ?
C29A C30A 1.369(5) . ?
C29A H29B 0.9400 . ?
C30A C31A 1.362(6) . ?
C30A H30B 0.9400 . ?
C31A C32A 1.378(5) . ?
C31A H31B 0.9400 . ?
C32A C33A 1.389(5) . ?
C32A H32B 0.9400 . ?
C33A H33B 0.9400 . ?
C34A C35A 1.480(5) . ?
C35A C36A 1.383(5) . ?
C35A C40A 1.397(5) . ?
C36A C37A 1.387(5) . ?
C36A H36B 0.9400 . ?
C37A C38A 1.379(6) . ?
C37A H37B 0.9400 . ?
C38A C39A 1.362(6) . ?
C38A H38B 0.9400 . ?
C39A C40A 1.378(6) . ?
C39A H39B 0.9400 . ?
C40A H40B 0.9400 . ?
O1B C1B 1.416(4) . ?
O1B C5B 1.436(4) . ?
O2B C6B 1.365(4) . ?
O2B C1B 1.437(3) . ?
O3B C6B 1.190(4) . ?
O4B C14B 1.205(4) . ?
O5B C19B 1.348(4) . ?
O5B C3B 1.445(3) . ?
O6B C19B 1.203(3) . ?
O7B C26B 1.366(3) . ?
O7B C4B 1.438(3) . ?
O8B C26B 1.199(3) . ?
O9B C34B 1.354(4) . ?
O9B C33B 1.423(4) . ?
O10B C34B 1.198(4) . ?
C1B C2B 1.517(4) . ?
C1B H1BA 0.9900 . ?
C2B C13B 1.519(4) . ?
C2B C3B 1.530(4) . ?
C2B H2BA 0.9900 . ?
C3B C4B 1.508(4) . ?
C3B H3BA 0.9900 . ?
C4B C5B 1.523(4) . ?
C4B H4BA 0.9900 . ?
C5B C33B 1.506(5) . ?
C5B H5BA 0.9900 . ?
C6B C7B 1.484(5) . ?
C7B C12B 1.372(5) . ?
C7B C8B 1.385(5) . ?
C8B C9B 1.400(5) . ?
C8B H8BA 0.9400 . ?
C9B C10B 1.353(6) . ?
C9B H9BA 0.9400 . ?
C10B C11B 1.365(6) . ?
C10B H10G 0.9400 . ?
C11B C12B 1.386(5) . ?
C11B H11G 0.9400 . ?
C12B H12A 0.9400 . ?
C13B C14B 1.520(4) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C14B C15B 1.531(4) . ?
C15B C18B 1.514(5) . ?
C15B C17B 1.514(5) . ?
C15B C16B 1.532(5) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B H16E 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C19B C20B 1.481(4) . ?
C20B C25B 1.386(4) . ?
C20B C21B 1.391(4) . ?
C21B C22B 1.381(4) . ?
C21B H21C 0.9400 . ?
C22B C23B 1.380(5) . ?
C22B H22C 0.9400 . ?
C23B C24B 1.361(5) . ?
C23B H23C 0.9400 . ?
C24B C25B 1.380(5) . ?
C24B H24C 0.9400 . ?
C25B H25C 0.9400 . ?
C26B C27B 1.479(4) . ?
C27B C32B 1.383(4) . ?
C27B C28B 1.391(4) . ?
C28B C29B 1.373(5) . ?
C28B H28A 0.9400 . ?
C29B C30B 1.378(5) . ?
C29B H29C 0.9400 . ?
C30B C31B 1.377(5) . ?
C30B H30C 0.9400 . ?
C31B C32B 1.376(5) . ?
C31B H31C 0.9400 . ?
C32B H32C 0.9400 . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34B C35B 1.471(6) . ?
C35B C40B 1.386(5) . ?
C35B C36B 1.390(5) . ?
C36B C37B 1.381(6) . ?
C36B H36C 0.9400 . ?
C37B C38B 1.366(6) . ?
C37B H37C 0.9400 . ?
C38B C39B 1.366(7) . ?
C38B H38C 0.9400 . ?
C39B C40B 1.394(6) . ?
C39B H39C 0.9400 . ?
C40B H40C 0.9400 . ?
O1C C1C 1.412(4) . ?
O1C C5C 1.436(3) . ?
O2C C6C 1.355(3) . ?
O2C C1C 1.440(3) . ?
O3C C6C 1.208(4) . ?
O4C C14C 1.206(4) . ?
O5C C19C 1.340(4) . ?
O5C C3C 1.439(3) . ?
O6C C19C 1.201(4) . ?
O7C C26C 1.367(3) . ?
O7C C4C 1.445(3) . ?
O8C C26C 1.201(3) . ?
O9C C34C 1.343(4) . ?
O9C C33C 1.434(4) . ?
O10C C34C 1.203(4) . ?
C1C C2C 1.520(4) . ?
C1C H1CA 0.9900 . ?
C2C C13C 1.533(4) . ?
C2C C3C 1.538(4) . ?
C2C H2CA 0.9900 . ?
C3C C4C 1.503(4) . ?
C3C H3CA 0.9900 . ?
C4C C5C 1.528(4) . ?
C4C H4CA 0.9900 . ?
C5C C33C 1.513(4) . ?
C5C H5CA 0.9900 . ?
C6C C7C 1.475(4) . ?
C7C C8C 1.377(4) . ?
C7C C12C 1.386(4) . ?
C8C C9C 1.378(4) . ?
C8C H8CA 0.9400 . ?
C9C C10C 1.373(5) . ?
C9C H9CA 0.9400 . ?
C10C C11C 1.374(5) . ?
C10C H10H 0.9400 . ?
C11C C12C 1.379(5) . ?
C11C H11H 0.9400 . ?
C12C H12B 0.9400 . ?
C13C C14C 1.499(4) . ?
C13C H13C 0.9800 . ?
C13C H13D 0.9800 . ?
C14C C15C 1.529(4) . ?
C15C C16C 1.506(5) . ?
C15C C17C 1.512(5) . ?
C15C C18C 1.526(5) . ?
C16C H16F 0.9700 . ?
C16C H16G 0.9700 . ?
C16C H16H 0.9700 . ?
C17C H17F 0.9700 . ?
C17C H17G 0.9700 . ?
C17C H17H 0.9700 . ?
C18C H18F 0.9700 . ?
C18C H18G 0.9700 . ?
C18C H18H 0.9700 . ?
C19C C20C 1.482(4) . ?
C20C C25C 1.369(4) . ?
C20C C21C 1.373(5) . ?
C21C C22C 1.383(6) . ?
C21C H21D 0.9400 . ?
C22C C23C 1.358(5) . ?
C22C H22D 0.9400 . ?
C23C C24C 1.349(5) . ?
C23C H23D 0.9400 . ?
C24C C25C 1.382(4) . ?
C24C H24D 0.9400 . ?
C25C H25D 0.9400 . ?
C26C C27C 1.477(4) . ?
C27C C28C 1.380(4) . ?
C27C C32C 1.381(4) . ?
C28C C29C 1.380(5) . ?
C28C H28B 0.9400 . ?
C29C C30C 1.385(5) . ?
C29C H29D 0.9400 . ?
C30C C31C 1.372(6) . ?
C30C H30D 0.9400 . ?
C31C C32C 1.374(6) . ?
C31C H31D 0.9400 . ?
C32C H32D 0.9400 . ?
C33C H33E 0.9800 . ?
C33C H33F 0.9800 . ?
C34C C35C 1.488(5) . ?
C35C C40C 1.372(5) . ?
C35C C36C 1.386(5) . ?
C36C C37C 1.377(6) . ?
C36C H36D 0.9400 . ?
C37C C38C 1.369(6) . ?
C37C H37D 0.9400 . ?
C38C C39C 1.385(5) . ?
C38C H38D 0.9400 . ?
C39C C40C 1.384(5) . ?
C39C H39D 0.9400 . ?
C40C H40D 0.9400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A O2 0.99 2.62 3.178(4) 115.8 . yes
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
C5 O1 C1 O3 61.2(3) . . . . ?
C5 O1 C1 C2 -58.1(3) . . . . ?
C34 O3 C1 O1 81.3(3) . . . . ?
C34 O3 C1 C2 -156.1(2) . . . . ?
O1 C1 C2 C3 54.1(3) . . . . ?
O3 C1 C2 C3 -66.8(3) . . . . ?
O1 C1 C2 C6 -67.9(3) . . . . ?
O3 C1 C2 C6 171.2(2) . . . . ?
C12 O5 C3 C4 150.8(3) . . . . ?
C12 O5 C3 C2 -89.1(3) . . . . ?
C1 C2 C3 O5 -172.2(2) . . . . ?
C6 C2 C3 O5 -51.3(3) . . . . ?
C1 C2 C3 C4 -54.2(3) . . . . ?
C6 C2 C3 C4 66.6(3) . . . . ?
C19 O7 C4 C3 112.5(3) . . . . ?
C19 O7 C4 C5 -127.2(3) . . . . ?
O5 C3 C4 O7 -62.9(3) . . . . ?
C2 C3 C4 O7 176.0(2) . . . . ?
O5 C3 C4 C5 178.7(2) . . . . ?
C2 C3 C4 C5 57.6(3) . . . . ?
C1 O1 C5 C26 -178.5(2) . . . . ?
C1 O1 C5 C4 58.3(3) . . . . ?
O7 C4 C5 O1 -178.1(2) . . . . ?
C3 C4 C5 O1 -57.6(3) . . . . ?
O7 C4 C5 C26 61.8(3) . . . . ?
C3 C4 C5 C26 -177.8(3) . . . . ?
C3 C2 C6 C7 170.4(3) . . . . ?
C1 C2 C6 C7 -69.6(4) . . . . ?
C2 C6 C7 O2 -16.7(5) . . . . ?
C2 C6 C7 C8 161.4(3) . . . . ?
O2 C7 C8 C9 -136.7(4) . . . . ?
C6 C7 C8 C9 45.2(4) . . . . ?
O2 C7 C8 C11 -14.6(5) . . . . ?
C6 C7 C8 C11 167.4(3) . . . . ?
O2 C7 C8 C10 103.2(5) . . . . ?
C6 C7 C8 C10 -74.8(4) . . . . ?
C3 O5 C12 O6 6.0(5) . . . . ?
C3 O5 C12 C13 -172.5(3) . . . . ?
O6 C12 C13 C18 -176.1(4) . . . . ?
O5 C12 C13 C18 2.4(5) . . . . ?
O6 C12 C13 C14 -1.1(5) . . . . ?
O5 C12 C13 C14 177.3(3) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C15 -175.7(4) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C14 C13 C18 C17 -0.7(6) . . . . ?
C12 C13 C18 C17 174.2(4) . . . . ?
C16 C17 C18 C13 1.3(7) . . . . ?
C4 O7 C19 O8 -5.7(4) . . . . ?
C4 O7 C19 C20 174.1(2) . . . . ?
O8 C19 C20 C21 8.0(5) . . . . ?
O7 C19 C20 C21 -171.7(3) . . . . ?
O8 C19 C20 C25 -172.5(3) . . . . ?
O7 C19 C20 C25 7.7(4) . . . . ?
C25 C20 C21 C22 -1.0(5) . . . . ?
C19 C20 C21 C22 178.5(3) . . . . ?
C20 C21 C22 C23 0.9(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
C19 C20 C25 C24 -179.2(3) . . . . ?
C27 O9 C26 C5 124.6(3) . . . . ?
O1 C5 C26 O9 -72.6(3) . . . . ?
C4 C5 C26 O9 48.0(3) . . . . ?
C26 O9 C27 O10 0.7(5) . . . . ?
C26 O9 C27 C28 -178.8(3) . . . . ?
O10 C27 C28 C33 -2.0(5) . . . . ?
O9 C27 C28 C33 177.4(3) . . . . ?
O10 C27 C28 C29 178.1(4) . . . . ?
O9 C27 C28 C29 -2.4(5) . . . . ?
C33 C28 C29 C30 -0.2(6) . . . . ?
C27 C28 C29 C30 179.7(4) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C28 0.0(7) . . . . ?
C29 C28 C33 C32 0.0(6) . . . . ?
C27 C28 C33 C32 -179.9(4) . . . . ?
C1 O3 C34 O4 7.4(4) . . . . ?
C1 O3 C34 C35 -171.5(2) . . . . ?
O4 C34 C35 C36 168.7(3) . . . . ?
O3 C34 C35 C36 -12.5(4) . . . . ?
O4 C34 C35 C40 -11.2(5) . . . . ?
O3 C34 C35 C40 167.6(3) . . . . ?
C40 C35 C36 C37 -0.4(6) . . . . ?
C34 C35 C36 C37 179.6(3) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C36 C35 C40 C39 2.2(5) . . . . ?
C34 C35 C40 C39 -177.8(3) . . . . ?
C38 C39 C40 C35 -2.6(6) . . . . ?
C5A O1A C1A O2A 62.5(3) . . . . ?
C5A O1A C1A C2A -56.5(3) . . . . ?
C34A O2A C1A O1A 76.6(3) . . . . ?
C34A O2A C1A C2A -160.6(3) . . . . ?
O1A C1A C2A C3A 54.5(3) . . . . ?
O2A C1A C2A C3A -66.0(3) . . . . ?
O1A C1A C2A C6A -68.4(3) . . . . ?
O2A C1A C2A C6A 171.1(2) . . . . ?
C12A O5A C3A C4A 142.0(3) . . . . ?
C12A O5A C3A C2A -98.3(3) . . . . ?
C1A C2A C3A O5A -174.7(2) . . . . ?
C6A C2A C3A O5A -53.0(4) . . . . ?
C1A C2A C3A C4A -56.7(3) . . . . ?
C6A C2A C3A C4A 65.0(3) . . . . ?
C19A O7A C4A C3A 111.5(3) . . . . ?
C19A O7A C4A C5A -129.2(3) . . . . ?
O5A C3A C4A O7A -61.7(3) . . . . ?
C2A C3A C4A O7A 177.3(2) . . . . ?
O5A C3A C4A C5A -179.4(2) . . . . ?
C2A C3A C4A C5A 59.6(3) . . . . ?
C1A O1A C5A C26A 179.0(2) . . . . ?
C1A O1A C5A C4A 56.2(3) . . . . ?
O7A C4A C5A O1A -176.7(2) . . . . ?
C3A C4A C5A O1A -57.1(3) . . . . ?
O7A C4A C5A C26A 64.2(3) . . . . ?
C3A C4A C5A C26A -176.2(3) . . . . ?
C1A C2A C6A C7A -74.1(4) . . . . ?
C3A C2A C6A C7A 165.6(3) . . . . ?
C2A C6A C7A O4A -18.8(5) . . . . ?
C2A C6A C7A C8A 161.3(3) . . . . ?
O4A C7A C8A C10A -134.1(4) . . . . ?
C6A C7A C8A C10A 45.8(5) . . . . ?
O4A C7A C8A C9A 105.9(4) . . . . ?
C6A C7A C8A C9A -74.3(4) . . . . ?
O4A C7A C8A C11A -12.7(5) . . . . ?
C6A C7A C8A C11A 167.2(3) . . . . ?
C3A O5A C12A O6A 8.2(5) . . . . ?
C3A O5A C12A C13A -170.7(3) . . . . ?
O6A C12A C13A C14A 3.0(5) . . . . ?
O5A C12A C13A C14A -178.1(3) . . . . ?
O6A C12A C13A C18A -172.3(4) . . . . ?
O5A C12A C13A C18A 6.7(5) . . . . ?
C18A C13A C14A C15A -0.2(6) . . . . ?
C12A C13A C14A C15A -175.6(4) . . . . ?
C13A C14A C15A C16A 0.5(6) . . . . ?
C14A C15A C16A C17A -0.6(7) . . . . ?
C15A C16A C17A C18A 0.5(7) . . . . ?
C16A C17A C18A C13A -0.2(6) . . . . ?
C14A C13A C18A C17A 0.0(5) . . . . ?
C12A C13A C18A C17A 175.3(4) . . . . ?
C4A O7A C19A O8A -3.1(4) . . . . ?
C4A O7A C19A C20A 176.9(2) . . . . ?
O8A C19A C20A C25A 6.4(5) . . . . ?
O7A C19A C20A C25A -173.6(3) . . . . ?
O8A C19A C20A C21A -173.8(3) . . . . ?
O7A C19A C20A C21A 6.1(4) . . . . ?
C25A C20A C21A C22A 0.4(5) . . . . ?
C19A C20A C21A C22A -179.4(3) . . . . ?
C20A C21A C22A C23A 0.7(5) . . . . ?
C21A C22A C23A C24A -1.0(6) . . . . ?
C22A C23A C24A C25A 0.3(6) . . . . ?
C23A C24A C25A C20A 0.8(6) . . . . ?
C21A C20A C25A C24A -1.1(5) . . . . ?
C19A C20A C25A C24A 178.6(3) . . . . ?
C27A O9A C26A C5A 120.5(3) . . . . ?
O1A C5A C26A O9A -70.4(3) . . . . ?
C4A C5A C26A O9A 49.7(3) . . . . ?
C26A O9A C27A O10A 11.3(5) . . . . ?
C26A O9A C27A C28A -166.6(3) . . . . ?
O10A C27A C28A C29A 6.2(5) . . . . ?
O9A C27A C28A C29A -175.9(3) . . . . ?
O10A C27A C28A C33A -171.0(3) . . . . ?
O9A C27A C28A C33A 6.8(4) . . . . ?
C33A C28A C29A C30A 0.8(5) . . . . ?
C27A C28A C29A C30A -176.6(3) . . . . ?
C28A C29A C30A C31A 1.4(6) . . . . ?
C29A C30A C31A C32A -1.7(6) . . . . ?
C30A C31A C32A C33A -0.1(6) . . . . ?
C29A C28A C33A C32A -2.5(5) . . . . ?
C27A C28A C33A C32A 174.7(3) . . . . ?
C31A C32A C33A C28A 2.2(6) . . . . ?
C1A O2A C34A O3A 3.3(5) . . . . ?
C1A O2A C34A C35A -175.6(3) . . . . ?
O3A C34A C35A C36A 176.9(4) . . . . ?
O2A C34A C35A C36A -4.3(5) . . . . ?
O3A C34A C35A C40A -3.2(5) . . . . ?
O2A C34A C35A C40A 175.6(3) . . . . ?
C40A C35A C36A C37A 0.4(6) . . . . ?
C34A C35A C36A C37A -179.7(4) . . . . ?
C35A C36A C37A C38A -1.5(6) . . . . ?
C36A C37A C38A C39A 0.9(7) . . . . ?
C37A C38A C39A C40A 0.7(7) . . . . ?
C38A C39A C40A C35A -1.8(6) . . . . ?
C36A C35A C40A C39A 1.2(5) . . . . ?
C34A C35A C40A C39A -178.7(3) . . . . ?
C5B O1B C1B O2B 64.7(3) . . . . ?
C5B O1B C1B C2B -57.1(3) . . . . ?
C6B O2B C1B O1B 82.4(3) . . . . ?
C6B O2B C1B C2B -153.4(3) . . . . ?
O1B C1B C2B C13B -71.2(3) . . . . ?
O2B C1B C2B C13B 166.7(2) . . . . ?
O1B C1B C2B C3B 53.5(3) . . . . ?
O2B C1B C2B C3B -68.6(3) . . . . ?
C19B O5B C3B C4B 155.8(2) . . . . ?
C19B O5B C3B C2B -83.7(3) . . . . ?
C1B C2B C3B O5B -172.5(2) . . . . ?
C13B C2B C3B O5B -51.0(3) . . . . ?
C1B C2B C3B C4B -54.4(3) . . . . ?
C13B C2B C3B C4B 67.1(3) . . . . ?
C26B O7B C4B C3B 111.0(3) . . . . ?
C26B O7B C4B C5B -128.8(3) . . . . ?
O5B C3B C4B O7B -61.5(3) . . . . ?
C2B C3B C4B O7B 176.6(2) . . . . ?
O5B C3B C4B C5B 179.6(2) . . . . ?
C2B C3B C4B C5B 57.8(3) . . . . ?
C1B O1B C5B C33B 179.4(2) . . . . ?
C1B O1B C5B C4B 57.2(3) . . . . ?
O7B C4B C5B O1B -177.0(2) . . . . ?
C3B C4B C5B O1B -57.0(3) . . . . ?
O7B C4B C5B C33B 64.1(3) . . . . ?
C3B C4B C5B C33B -175.9(3) . . . . ?
C1B O2B C6B O3B 7.9(5) . . . . ?
C1B O2B C6B C7B -172.0(3) . . . . ?
O3B C6B C7B C12B 174.8(4) . . . . ?
O2B C6B C7B C12B -5.3(5) . . . . ?
O3B C6B C7B C8B -6.8(6) . . . . ?
O2B C6B C7B C8B 173.1(3) . . . . ?
C12B C7B C8B C9B 2.7(6) . . . . ?
C6B C7B C8B C9B -175.7(4) . . . . ?
C7B C8B C9B C10B -1.7(6) . . . . ?
C8B C9B C10B C11B -0.1(7) . . . . ?
C9B C10B C11B C12B 0.8(7) . . . . ?
C8B C7B C12B C11B -2.0(6) . . . . ?
C6B C7B C12B C11B 176.3(4) . . . . ?
C10B C11B C12B C7B 0.3(6) . . . . ?
C1B C2B C13B C14B -160.5(3) . . . . ?
C3B C2B C13B C14B 78.3(3) . . . . ?
C2B C13B C14B O4B 23.3(4) . . . . ?
C2B C13B C14B C15B -158.3(3) . . . . ?
O4B C14B C15B C18B 129.5(4) . . . . ?
C13B C14B C15B C18B -48.9(4) . . . . ?
O4B C14B C15B C17B 8.1(5) . . . . ?
C13B C14B C15B C17B -170.3(3) . . . . ?
O4B C14B C15B C16B -109.7(4) . . . . ?
C13B C14B C15B C16B 71.9(4) . . . . ?
C3B O5B C19B O6B 3.6(4) . . . . ?
C3B O5B C19B C20B -174.2(2) . . . . ?
O6B C19B C20B C25B 10.9(5) . . . . ?
O5B C19B C20B C25B -171.3(3) . . . . ?
O6B C19B C20B C21B -165.8(3) . . . . ?
O5B C19B C20B C21B 12.0(4) . . . . ?
C25B C20B C21B C22B -0.9(4) . . . . ?
C19B C20B C21B C22B 175.8(3) . . . . ?
C20B C21B C22B C23B 0.8(5) . . . . ?
C21B C22B C23B C24B 0.0(5) . . . . ?
C22B C23B C24B C25B -0.7(5) . . . . ?
C23B C24B C25B C20B 0.6(5) . . . . ?
C21B C20B C25B C24B 0.2(5) . . . . ?
C19B C20B C25B C24B -176.7(3) . . . . ?
C4B O7B C26B O8B -0.8(4) . . . . ?
C4B O7B C26B C27B 179.0(2) . . . . ?
O8B C26B C27B C32B 13.4(5) . . . . ?
O7B C26B C27B C32B -166.4(3) . . . . ?
O8B C26B C27B C28B -167.4(3) . . . . ?
O7B C26B C27B C28B 12.8(4) . . . . ?
C32B C27B C28B C29B 0.8(5) . . . . ?
C26B C27B C28B C29B -178.4(3) . . . . ?
C27B C28B C29B C30B 0.9(6) . . . . ?
C28B C29B C30B C31B -1.4(6) . . . . ?
C29B C30B C31B C32B 0.3(6) . . . . ?
C30B C31B C32B C27B 1.4(5) . . . . ?
C28B C27B C32B C31B -1.9(5) . . . . ?
C26B C27B C32B C31B 177.3(3) . . . . ?
C34B O9B C33B C5B 115.0(3) . . . . ?
O1B C5B C33B O9B -71.6(3) . . . . ?
C4B C5B C33B O9B 48.3(4) . . . . ?
C33B O9B C34B O10B 10.7(5) . . . . ?
C33B O9B C34B C35B -165.7(3) . . . . ?
O10B C34B C35B C40B -178.9(4) . . . . ?
O9B C34B C35B C40B -2.8(5) . . . . ?
O10B C34B C35B C36B -1.5(6) . . . . ?
O9B C34B C35B C36B 174.7(3) . . . . ?
C40B C35B C36B C37B 2.0(6) . . . . ?
C34B C35B C36B C37B -175.6(4) . . . . ?
C35B C36B C37B C38B -1.9(7) . . . . ?
C36B C37B C38B C39B 1.7(7) . . . . ?
C37B C38B C39B C40B -1.5(8) . . . . ?
C36B C35B C40B C39B -1.8(6) . . . . ?
C34B C35B C40B C39B 175.7(4) . . . . ?
C38B C39B C40B C35B 1.6(7) . . . . ?
C5C O1C C1C O2C 64.0(3) . . . . ?
C5C O1C C1C C2C -57.3(3) . . . . ?
C6C O2C C1C O1C 89.4(3) . . . . ?
C6C O2C C1C C2C -147.0(3) . . . . ?
O1C C1C C2C C13C -70.3(3) . . . . ?
O2C C1C C2C C13C 167.5(2) . . . . ?
O1C C1C C2C C3C 54.0(3) . . . . ?
O2C C1C C2C C3C -68.2(3) . . . . ?
C19C O5C C3C C4C 148.9(3) . . . . ?
C19C O5C C3C C2C -90.8(3) . . . . ?
C1C C2C C3C O5C -174.6(2) . . . . ?
C13C C2C C3C O5C -54.1(3) . . . . ?
C1C C2C C3C C4C -55.7(3) . . . . ?
C13C C2C C3C C4C 64.9(3) . . . . ?
C26C O7C C4C C3C 111.1(3) . . . . ?
C26C O7C C4C C5C -128.9(3) . . . . ?
O5C C3C C4C O7C -60.9(3) . . . . ?
C2C C3C C4C O7C 177.4(2) . . . . ?
O5C C3C C4C C5C -179.4(2) . . . . ?
C2C C3C C4C C5C 58.9(3) . . . . ?
C1C O1C C5C C33C -179.5(2) . . . . ?
C1C O1C C5C C4C 57.8(3) . . . . ?
O7C C4C C5C O1C -179.1(2) . . . . ?
C3C C4C C5C O1C -58.1(3) . . . . ?
O7C C4C C5C C33C 61.6(3) . . . . ?
C3C C4C C5C C33C -177.4(2) . . . . ?
C1C O2C C6C O3C 0.0(4) . . . . ?
C1C O2C C6C C7C -179.1(2) . . . . ?
O3C C6C C7C C8C 159.4(3) . . . . ?
O2C C6C C7C C8C -21.5(4) . . . . ?
O3C C6C C7C C12C -21.9(5) . . . . ?
O2C C6C C7C C12C 157.2(3) . . . . ?
C12C C7C C8C C9C -0.3(5) . . . . ?
C6C C7C C8C C9C 178.4(3) . . . . ?
C7C C8C C9C C10C -1.2(5) . . . . ?
C8C C9C C10C C11C 1.8(5) . . . . ?
C9C C10C C11C C12C -0.9(6) . . . . ?
C10C C11C C12C C7C -0.6(5) . . . . ?
C8C C7C C12C C11C 1.2(5) . . . . ?
C6C C7C C12C C11C -177.6(3) . . . . ?
C1C C2C C13C C14C -159.3(3) . . . . ?
C3C C2C C13C C14C 80.1(3) . . . . ?
C2C C13C C14C O4C 18.3(4) . . . . ?
C2C C13C C14C C15C -164.1(3) . . . . ?
O4C C14C C15C C16C 1.3(5) . . . . ?
C13C C14C C15C C16C -176.3(3) . . . . ?
O4C C14C C15C C17C 121.2(4) . . . . ?
C13C C14C C15C C17C -56.4(4) . . . . ?
O4C C14C C15C C18C -117.8(4) . . . . ?
C13C C14C C15C C18C 64.6(4) . . . . ?
C3C O5C C19C O6C 3.0(5) . . . . ?
C3C O5C C19C C20C -177.9(3) . . . . ?
O6C C19C C20C C25C 173.3(4) . . . . ?
O5C C19C C20C C25C -5.9(5) . . . . ?
O6C C19C C20C C21C -7.5(6) . . . . ?
O5C C19C C20C C21C 173.4(4) . . . . ?
C25C C20C C21C C22C 1.7(7) . . . . ?
C19C C20C C21C C22C -177.6(5) . . . . ?
C20C C21C C22C C23C -1.8(9) . . . . ?
C21C C22C C23C C24C 0.0(9) . . . . ?
C22C C23C C24C C25C 1.9(7) . . . . ?
C21C C20C C25C C24C 0.1(6) . . . . ?
C19C C20C C25C C24C 179.4(3) . . . . ?
C23C C24C C25C C20C -1.9(6) . . . . ?
C4C O7C C26C O8C -7.8(4) . . . . ?
C4C O7C C26C C27C 171.2(2) . . . . ?
O8C C26C C27C C28C -161.2(3) . . . . ?
O7C C26C C27C C28C 19.8(4) . . . . ?
O8C C26C C27C C32C 18.7(5) . . . . ?
O7C C26C C27C C32C -160.3(3) . . . . ?
C32C C27C C28C C29C -1.1(5) . . . . ?
C26C C27C C28C C29C 178.8(3) . . . . ?
C27C C28C C29C C30C 3.2(5) . . . . ?
C28C C29C C30C C31C -2.6(6) . . . . ?
C29C C30C C31C C32C -0.1(7) . . . . ?
C30C C31C C32C C27C 2.2(6) . . . . ?
C28C C27C C32C C31C -1.6(5) . . . . ?
C26C C27C C32C C31C 178.5(4) . . . . ?
C34C O9C C33C C5C 116.7(3) . . . . ?
O1C C5C C33C O9C -78.0(3) . . . . ?
C4C C5C C33C O9C 42.2(3) . . . . ?
C33C O9C C34C O10C 5.4(5) . . . . ?
C33C O9C C34C C35C -173.1(3) . . . . ?
O10C C34C C35C C40C 173.8(4) . . . . ?
O9C C34C C35C C40C -7.8(4) . . . . ?
O10C C34C C35C C36C -7.8(5) . . . . ?
O9C C34C C35C C36C 170.6(3) . . . . ?
C40C C35C C36C C37C -0.2(5) . . . . ?
C34C C35C C36C C37C -178.7(3) . . . . ?
C35C C36C C37C C38C 0.1(6) . . . . ?
C36C C37C C38C C39C 0.2(6) . . . . ?
C37C C38C C39C C40C -0.4(6) . . . . ?
C36C C35C C40C C39C 0.1(5) . . . . ?
C34C C35C C40C C39C 178.4(3) . . . . ?
C38C C39C C40C C35C 0.2(6) . . . . ?
