#------------------------------------------------------------------------------
#$Date: 2022-08-23 01:11:20 +0300 (Tue, 23 Aug 2022) $
#$Revision: 277347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567521.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_1567521
loop_
_publ_author_name
'Tang, Jia'
'Matsuda, Yudai'
_publ_section_title
;
 Discovery of branching meroterpenoid biosynthetic pathways in Aspergillus
 insuetus: involvement of two terpene cyclases with distinct cyclization
 modes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02994D
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C26.75 H41 O6.75'
_chemical_formula_weight         470.59
_chemical_name_common            'insuetusin B6'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.2110(10)
_cell_angle_beta                 99.4940(10)
_cell_angle_gamma                98.3750(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0860(2)
_cell_length_b                   15.2512(3)
_cell_length_c                   17.1263(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.67
_cell_measurement_theta_min      2.93
_cell_volume                     2567.88(9)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103496
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.701
_diffrn_reflns_theta_min         2.932
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 8768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         20178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0360
_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)+(0.0503P)²+0.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                19289
_reflns_number_total             20178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02994d2.cif
_cod_data_source_block           1_a_CCDC5
_cod_database_code               1567521
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.10438(19) 1.10629(11) 0.09590(11) 0.0373(4) Uani 1 1 d . . . . .
O2 O -0.36749(18) 0.76675(13) 0.11693(12) 0.0411(4) Uani 1 1 d . . . . .
H2 H -0.452437 0.756094 0.113226 0.062 Uiso 1 1 calc R U . . .
O3 O -0.11208(16) 0.69858(11) 0.33774(10) 0.0299(3) Uani 1 1 d . . . . .
O4 O 0.1100(2) 0.47135(14) 0.44753(14) 0.0499(5) Uani 1 1 d . . . . .
O5 O 0.3529(3) 0.47792(15) 0.35090(12) 0.0528(5) Uani 1 1 d . . . . .
O6 O 0.43332(18) 0.53345(13) 0.47418(11) 0.0374(4) Uani 1 1 d . . . . .
C1 C 0.0599(2) 0.92338(15) 0.16513(14) 0.0269(4) Uani 1 1 d . . . . .
H1A H 0.079827 0.954642 0.217957 0.032 Uiso 1 1 calc R U . . .
H1B H 0.141858 0.898087 0.157009 0.032 Uiso 1 1 calc R U . . .
C2 C 0.0302(2) 0.99040(16) 0.10156(14) 0.0301(5) Uani 1 1 d . . . . .
H2A H 0.107057 1.039873 0.108318 0.036 Uiso 1 1 calc R U . . .
H2B H 0.024342 0.961127 0.048697 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0994(2) 1.02775(15) 0.10421(13) 0.0288(5) Uani 1 1 d . . . . .
C4 C -0.2265(2) 0.96151(15) 0.10954(13) 0.0272(4) Uani 1 1 d . . . . .
C5 C -0.1885(2) 0.89064(15) 0.17111(13) 0.0256(4) Uani 1 1 d . . . . .
H5 H -0.161099 0.926344 0.222389 0.031 Uiso 1 1 calc R U . . .
C6 C -0.3114(2) 0.82434(16) 0.18549(15) 0.0318(5) Uani 1 1 d . . . . .
H6 H -0.383318 0.859347 0.196425 0.038 Uiso 1 1 calc R U . . .
C7 C -0.2730(2) 0.77168(17) 0.25877(16) 0.0325(5) Uani 1 1 d . . . . .
H7A H -0.255402 0.812291 0.306427 0.039 Uiso 1 1 calc R U . . .
H7B H -0.351107 0.725887 0.263845 0.039 Uiso 1 1 calc R U . . .
C8 C -0.1487(2) 0.72676(15) 0.25624(13) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.0024(2) 0.66000(15) 0.35317(13) 0.0265(4) Uani 1 1 d . . . . .
C10 C -0.0069(2) 0.58298(16) 0.39042(14) 0.0288(5) Uani 1 1 d . . . . .
C11 C 0.1148(3) 0.54247(16) 0.41623(14) 0.0317(5) Uani 1 1 d . . . . .
C12 C 0.2507(2) 0.59419(16) 0.40400(14) 0.0287(5) Uani 1 1 d . . . . .
H12 H 0.284587 0.636794 0.450631 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2377(2) 0.64806(16) 0.32940(13) 0.0289(5) Uani 1 1 d . . . . .
H13 H 0.202045 0.605384 0.283003 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1317(2) 0.71222(15) 0.33288(13) 0.0265(4) Uani 1 1 d . . . . .
C15 C 0.1008(2) 0.75254(16) 0.25083(13) 0.0270(4) Uani 1 1 d . . . . .
H15A H 0.178367 0.797895 0.244089 0.032 Uiso 1 1 calc R U . . .
H15B H 0.091003 0.705295 0.208846 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0295(2) 0.79534(15) 0.24089(13) 0.0242(4) Uani 1 1 d . . . . .
H16 H -0.014559 0.841032 0.285455 0.029 Uiso 1 1 calc R U . . .
C17 C -0.0596(2) 0.84703(14) 0.16370(13) 0.0239(4) Uani 1 1 d . . . . .
C18 C -0.3349(3) 1.01086(17) 0.13590(16) 0.0342(5) Uani 1 1 d . . . . .
H18A H -0.308008 1.029353 0.192128 0.051 Uiso 1 1 calc R U . . .
H18B H -0.422350 0.971463 0.127975 0.051 Uiso 1 1 calc R U . . .
H18C H -0.343540 1.063294 0.104440 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2807(3) 0.92648(17) 0.02309(14) 0.0331(5) Uani 1 1 d . . . . .
H19A H -0.309793 0.975050 -0.008772 0.050 Uiso 1 1 calc R U . . .
H19B H -0.358113 0.879248 0.022053 0.050 Uiso 1 1 calc R U . . .
H19C H -0.208445 0.902948 0.001210 0.050 Uiso 1 1 calc R U . . .
C20 C -0.1823(3) 0.64150(16) 0.20372(16) 0.0346(5) Uani 1 1 d . . . . .
H20A H -0.098785 0.616384 0.201670 0.052 Uiso 1 1 calc R U . . .
H20B H -0.222859 0.654837 0.150100 0.052 Uiso 1 1 calc R U . . .
H20C H -0.246777 0.598608 0.225731 0.052 Uiso 1 1 calc R U . . .
C21 C -0.1405(3) 0.53554(18) 0.40627(17) 0.0378(6) Uani 1 1 d . . . . .
H21A H -0.190837 0.578235 0.427475 0.057 Uiso 1 1 calc R U . . .
H21B H -0.124004 0.490181 0.444887 0.057 Uiso 1 1 calc R U . . .
H21C H -0.193877 0.507272 0.356775 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3495(3) 0.52835(17) 0.40478(14) 0.0321(5) Uani 1 1 d . . . . .
C23 C 0.5283(3) 0.4707(2) 0.4837(2) 0.0515(7) Uani 1 1 d . . . . .
H23A H 0.581069 0.475480 0.440316 0.077 Uiso 1 1 calc R U . . .
H23B H 0.478437 0.410441 0.482685 0.077 Uiso 1 1 calc R U . . .
H23C H 0.590055 0.483617 0.534419 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3769(3) 0.6950(2) 0.31777(17) 0.0399(6) Uani 1 1 d . . . . .
H24A H 0.417926 0.733705 0.364525 0.060 Uiso 1 1 calc R U . . .
H24B H 0.366471 0.730676 0.270839 0.060 Uiso 1 1 calc R U . . .
H24C H 0.435731 0.650755 0.310475 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1825(3) 0.78720(16) 0.39712(15) 0.0326(5) Uani 1 1 d . . . . .
H25A H 0.108414 0.820678 0.402555 0.049 Uiso 1 1 calc R U . . .
H25B H 0.258504 0.827007 0.381924 0.049 Uiso 1 1 calc R U . . .
H25C H 0.213042 0.761626 0.447768 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0708(2) 0.78797(16) 0.08832(13) 0.0293(5) Uani 1 1 d . . . . .
H26A H -0.000629 0.749310 0.096065 0.044 Uiso 1 1 calc R U . . .
H26B H -0.058194 0.825376 0.043509 0.044 Uiso 1 1 calc R U . . .
H26C H -0.160849 0.751561 0.077342 0.044 Uiso 1 1 calc R U . . .
O7 O 1.95503(19) 0.71290(12) 0.88773(12) 0.0420(4) Uani 1 1 d . . . . .
O8 O 1.5742(2) 0.41795(13) 0.89899(12) 0.0445(5) Uani 1 1 d . . . . .
H8 H 1.591049 0.365672 0.902175 0.067 Uiso 1 1 calc R U . . .
O9 O 1.27838(17) 0.46570(10) 0.68699(10) 0.0318(4) Uani 1 1 d . . . . .
O10 O 0.8148(2) 0.47734(15) 0.61006(16) 0.0560(6) Uani 1 1 d . . . . .
O11 O 0.7902(2) 0.66528(18) 0.68469(14) 0.0576(6) Uani 1 1 d . . . . .
O12 O 0.7848(2) 0.68421(15) 0.55516(13) 0.0497(5) Uani 1 1 d . . . . .
C27 C 1.5981(2) 0.70697(15) 0.83632(14) 0.0293(5) Uani 1 1 d . . . . .
H27A H 1.614809 0.714832 0.781355 0.035 Uiso 1 1 calc R U . . .
H27B H 1.530097 0.744935 0.845762 0.035 Uiso 1 1 calc R U . . .
C28 C 1.7302(3) 0.73696(16) 0.89372(15) 0.0340(5) Uani 1 1 d . . . . .
H28A H 1.765795 0.798717 0.883019 0.041 Uiso 1 1 calc R U . . .
H28B H 1.710457 0.736857 0.948468 0.041 Uiso 1 1 calc R U . . .
C29 C 1.8382(3) 0.67978(16) 0.88838(14) 0.0325(5) Uani 1 1 d . . . . .
C30 C 1.7962(3) 0.57939(16) 0.88958(15) 0.0323(5) Uani 1 1 d . . . . .
C31 C 1.6540(2) 0.55302(15) 0.83465(13) 0.0272(4) Uani 1 1 d . . . . .
H31 H 1.673924 0.568107 0.780814 0.033 Uiso 1 1 calc R U . . .
C32 C 1.6049(3) 0.45241(15) 0.82567(16) 0.0327(5) Uani 1 1 d . . . . .
H32 H 1.680831 0.423339 0.811318 0.039 Uiso 1 1 calc R U . . .
C33 C 1.4833(2) 0.43033(15) 0.75841(16) 0.0323(5) Uani 1 1 d . . . . .
H33A H 1.514567 0.442689 0.707353 0.039 Uiso 1 1 calc R U . . .
H33B H 1.448641 0.366111 0.757696 0.039 Uiso 1 1 calc R U . . .
C34 C 1.3674(2) 0.48201(15) 0.76507(14) 0.0287(5) Uani 1 1 d . . . . .
C35 C 1.1718(2) 0.51226(15) 0.67414(14) 0.0290(5) Uani 1 1 d . . . . .
C36 C 1.0465(3) 0.46719(17) 0.64848(17) 0.0363(5) Uani 1 1 d . . . . .
C37 C 0.9313(3) 0.51534(18) 0.62635(16) 0.0372(6) Uani 1 1 d . . . . .
C38 C 0.9631(2) 0.61501(16) 0.62068(14) 0.0313(5) Uani 1 1 d . . . . .
H38 H 0.989471 0.627096 0.567728 0.038 Uiso 1 1 calc R U . . .
C39 C 1.0817(2) 0.65734(16) 0.68469(14) 0.0305(5) Uani 1 1 d . . . . .
H39 H 1.052711 0.648110 0.737372 0.037 Uiso 1 1 calc R U . . .
C40 C 1.2094(2) 0.61212(15) 0.68422(13) 0.0254(4) Uani 1 1 d . . . . .
C41 C 1.3066(2) 0.63585(15) 0.76374(13) 0.0269(4) Uani 1 1 d . . . . .
H41A H 1.343673 0.699839 0.766547 0.032 Uiso 1 1 calc R U . . .
H41B H 1.255326 0.624399 0.807952 0.032 Uiso 1 1 calc R U . . .
C42 C 1.4242(2) 0.58164(14) 0.77304(13) 0.0247(4) Uani 1 1 d . . . . .
H42 H 1.468169 0.593676 0.725339 0.030 Uiso 1 1 calc R U . . .
C43 C 1.5398(2) 0.60898(15) 0.84524(13) 0.0267(4) Uani 1 1 d . . . . .
C44 C 1.9024(3) 0.53177(18) 0.85904(18) 0.0403(6) Uani 1 1 d . . . . .
H44A H 1.896232 0.538651 0.801852 0.060 Uiso 1 1 calc R U . . .
H44B H 1.885478 0.468578 0.869619 0.060 Uiso 1 1 calc R U . . .
H44C H 1.993492 0.557591 0.886114 0.060 Uiso 1 1 calc R U . . .
C45 C 1.8007(3) 0.56019(19) 0.97846(15) 0.0419(6) Uani 1 1 d . . . . .
H45A H 1.892807 0.579657 1.007522 0.063 Uiso 1 1 calc R U . . .
H45B H 1.775400 0.496378 0.983922 0.063 Uiso 1 1 calc R U . . .
H45C H 1.736583 0.592416 1.000101 0.063 Uiso 1 1 calc R U . . .
C46 C 1.2818(3) 0.44497(18) 0.82539(18) 0.0404(6) Uani 1 1 d . . . . .
H46A H 1.340485 0.443038 0.876795 0.061 Uiso 1 1 calc R U . . .
H46B H 1.236601 0.384887 0.807686 0.061 Uiso 1 1 calc R U . . .
H46C H 1.213185 0.483077 0.830598 0.061 Uiso 1 1 calc R U . . .
C47 C 1.0164(3) 0.36767(19) 0.6409(2) 0.0548(8) Uani 1 1 d . . . . .
H47A H 1.101946 0.343166 0.648120 0.082 Uiso 1 1 calc R U . . .
H47B H 0.964218 0.349146 0.588222 0.082 Uiso 1 1 calc R U . . .
H47C H 0.963338 0.345797 0.681470 0.082 Uiso 1 1 calc R U . . .
C48 C 0.8365(3) 0.65636(18) 0.62528(17) 0.0387(6) Uani 1 1 d . . . . .
C49 C 0.6659(4) 0.7274(3) 0.5548(3) 0.0724(11) Uani 1 1 d . . . . .
H49A H 0.638579 0.749218 0.501994 0.109 Uiso 1 1 calc R U . . .
H49B H 0.687356 0.777361 0.593956 0.109 Uiso 1 1 calc R U . . .
H49C H 0.591231 0.684836 0.568061 0.109 Uiso 1 1 calc R U . . .
C50 C 1.1101(3) 0.75728(18) 0.67467(18) 0.0416(6) Uani 1 1 d . . . . .
H50A H 1.127663 0.768379 0.620883 0.062 Uiso 1 1 calc R U . . .
H50B H 1.189792 0.783331 0.713208 0.062 Uiso 1 1 calc R U . . .
H50C H 1.031028 0.784229 0.683504 0.062 Uiso 1 1 calc R U . . .
C51 C 1.2810(3) 0.64215(16) 0.61452(14) 0.0303(5) Uani 1 1 d . . . . .
H51A H 1.340150 0.599320 0.603885 0.045 Uiso 1 1 calc R U . . .
H51B H 1.335698 0.700672 0.627988 0.045 Uiso 1 1 calc R U . . .
H51C H 1.212654 0.645567 0.567278 0.045 Uiso 1 1 calc R U . . .
C52 C 1.4878(3) 0.60095(19) 0.92470(15) 0.0367(5) Uani 1 1 d . . . . .
H52A H 1.395663 0.616300 0.918282 0.055 Uiso 1 1 calc R U . . .
H52B H 1.548255 0.641547 0.964775 0.055 Uiso 1 1 calc R U . . .
H52C H 1.486207 0.539903 0.941677 0.055 Uiso 1 1 calc R U . . .
O13 O 1.4683(2) 0.11729(15) 0.83957(15) 0.0525(5) Uani 1 1 d . . . . .
O14 O 1.01189(18) -0.09514(11) 0.89796(10) 0.0336(4) Uani 1 1 d . . . . .
H14 H 0.996982 -0.149880 0.904618 0.050 Uiso 1 1 calc R U . . .
O15 O 0.73111(17) -0.03937(11) 0.67909(10) 0.0312(3) Uani 1 1 d . . . . .
O16 O 0.3035(2) 0.02663(16) 0.57596(17) 0.0641(7) Uani 1 1 d . . . . .
O17 O 0.3210(2) 0.21962(17) 0.64687(14) 0.0531(5) Uani 1 1 d . . . . .
O18 O 0.3418(2) 0.23879(14) 0.52004(13) 0.0455(5) Uani 1 1 d . . . . .
C53 C 1.1330(3) 0.17196(17) 0.79128(16) 0.0348(5) Uani 1 1 d . . . . .
H53A H 1.141433 0.163160 0.734966 0.042 Uiso 1 1 calc R U . . .
H53B H 1.087436 0.224648 0.795788 0.042 Uiso 1 1 calc R U . . .
C54 C 1.2762(3) 0.19040(18) 0.84126(18) 0.0406(6) Uani 1 1 d . . . . .
H54A H 1.331110 0.238953 0.817976 0.049 Uiso 1 1 calc R U . . .
H54B H 1.269057 0.210769 0.895479 0.049 Uiso 1 1 calc R U . . .
C55 C 1.3485(3) 0.11057(18) 0.84629(16) 0.0368(5) Uani 1 1 d . . . . .
C56 C 1.2705(2) 0.02268(16) 0.86479(14) 0.0313(5) Uani 1 1 d . . . . .
C57 C 1.1237(2) 0.01072(15) 0.81387(13) 0.0272(4) Uani 1 1 d . . . . .
H57 H 1.142012 0.009195 0.758257 0.033 Uiso 1 1 calc R U . . .
C58 C 1.0403(2) -0.08087(15) 0.81954(14) 0.0287(5) Uani 1 1 d . . . . .
H58 H 1.097456 -0.126147 0.807559 0.034 Uiso 1 1 calc R U . . .
C59 C 0.9117(2) -0.09489(15) 0.75642(14) 0.0294(5) Uani 1 1 d . . . . .
H59A H 0.938349 -0.101384 0.703736 0.035 Uiso 1 1 calc R U . . .
H59B H 0.854938 -0.151040 0.765779 0.035 Uiso 1 1 calc R U . . .
C60 C 0.8267(2) -0.02043(15) 0.75494(13) 0.0265(4) Uani 1 1 d . . . . .
C61 C 0.6489(2) 0.02144(15) 0.65695(13) 0.0277(5) Uani 1 1 d . . . . .
C62 C 0.5167(3) -0.00933(17) 0.62848(15) 0.0341(5) Uani 1 1 d . . . . .
C63 C 0.4255(3) 0.05171(18) 0.59813(16) 0.0388(6) Uani 1 1 d . . . . .
C64 C 0.4841(3) 0.14789(17) 0.59151(15) 0.0333(5) Uani 1 1 d . . . . .
H64 H 0.517392 0.153560 0.539709 0.040 Uiso 1 1 calc R U . . .
C65 C 0.6050(2) 0.17837(16) 0.65775(15) 0.0298(5) Uani 1 1 d . . . . .
H65 H 0.570800 0.171460 0.709196 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7151(2) 0.11758(15) 0.65780(13) 0.0262(4) Uani 1 1 d . . . . .
C67 C 0.8265(2) 0.14086(15) 0.73228(14) 0.0272(4) Uani 1 1 d . . . . .
H67A H 0.883799 0.197523 0.724959 0.033 Uiso 1 1 calc R U . . .
H67B H 0.782498 0.149221 0.778931 0.033 Uiso 1 1 calc R U . . .
C68 C 0.9167(2) 0.06853(14) 0.74814(13) 0.0255(4) Uani 1 1 d . . . . .
H68 H 0.954975 0.061677 0.698471 0.031 Uiso 1 1 calc R U . . .
C69 C 1.0434(2) 0.09034(14) 0.81582(13) 0.0260(4) Uani 1 1 d . . . . .
C70 C 1.3461(3) -0.0529(2) 0.84401(19) 0.0425(6) Uani 1 1 d . . . . .
H70A H 1.342788 -0.057294 0.786530 0.064 Uiso 1 1 calc R U . . .
H70B H 1.302638 -0.108941 0.861643 0.064 Uiso 1 1 calc R U . . .
H70C H 1.441063 -0.040473 0.870604 0.064 Uiso 1 1 calc R U . . .
C71 C 1.2782(3) 0.02731(19) 0.95579(15) 0.0368(5) Uani 1 1 d . . . . .
H71A H 1.373299 0.032082 0.981704 0.055 Uiso 1 1 calc R U . . .
H71B H 1.225931 -0.026536 0.971948 0.055 Uiso 1 1 calc R U . . .
H71C H 1.240214 0.079329 0.971367 0.055 Uiso 1 1 calc R U . . .
C72 C 0.7387(3) -0.02542(17) 0.81881(15) 0.0325(5) Uani 1 1 d . . . . .
H72A H 0.674465 -0.080901 0.811090 0.049 Uiso 1 1 calc R U . . .
H72B H 0.688238 0.025026 0.815710 0.049 Uiso 1 1 calc R U . . .
H72C H 0.796417 -0.023606 0.870970 0.049 Uiso 1 1 calc R U . . .
C73 C 0.4577(3) -0.10588(18) 0.62732(19) 0.0447(7) Uani 1 1 d . . . . .
H73A H 0.450804 -0.132606 0.573982 0.067 Uiso 1 1 calc R U . . .
H73B H 0.367105 -0.111543 0.642015 0.067 Uiso 1 1 calc R U . . .
H73C H 0.516950 -0.136408 0.665216 0.067 Uiso 1 1 calc R U . . .
C74 C 0.3725(3) 0.20509(18) 0.59092(17) 0.0371(6) Uani 1 1 d . . . . .
C75 C 0.2355(4) 0.2940(2) 0.5128(3) 0.0620(9) Uani 1 1 d . . . . .
H75A H 0.222261 0.316807 0.459472 0.093 Uiso 1 1 calc R U . . .
H75B H 0.261764 0.343789 0.552105 0.093 Uiso 1 1 calc R U . . .
H75C H 0.150655 0.258762 0.522001 0.093 Uiso 1 1 calc R U . . .
C76 C 0.6582(3) 0.27669(17) 0.65235(18) 0.0391(6) Uani 1 1 d . . . . .
H76A H 0.693690 0.285857 0.602753 0.059 Uiso 1 1 calc R U . . .
H76B H 0.730990 0.295944 0.697343 0.059 Uiso 1 1 calc R U . . .
H76C H 0.583915 0.311356 0.653501 0.059 Uiso 1 1 calc R U . . .
C77 C 0.7825(3) 0.12664(17) 0.58287(14) 0.0318(5) Uani 1 1 d . . . . .
H77A H 0.846677 0.084070 0.583503 0.048 Uiso 1 1 calc R U . . .
H77B H 0.831310 0.187021 0.582201 0.048 Uiso 1 1 calc R U . . .
H77C H 0.712339 0.114567 0.535465 0.048 Uiso 1 1 calc R U . . .
C78 C 1.0029(3) 0.11182(17) 0.89591(14) 0.0327(5) Uani 1 1 d . . . . .
H78A H 0.925324 0.144486 0.887330 0.049 Uiso 1 1 calc R U . . .
H78B H 1.079845 0.148183 0.929875 0.049 Uiso 1 1 calc R U . . .
H78C H 0.977652 0.056505 0.921609 0.049 Uiso 1 1 calc R U . . .
O19 O -0.7729(2) 0.59078(13) 0.12978(13) 0.0453(5) Uani 1 1 d . . . . .
O20 O -0.86753(19) 0.22945(12) 0.08589(11) 0.0368(4) Uani 1 1 d . . . . .
H20 H -0.936104 0.190097 0.082138 0.055 Uiso 1 1 calc R U . . .
O21 O -0.58959(16) 0.16277(11) 0.29929(10) 0.0298(3) Uani 1 1 d . . . . .
O22 O -0.2587(2) -0.01618(13) 0.37702(15) 0.0490(5) Uani 1 1 d . . . . .
O23 O -0.03856(18) 0.07525(13) 0.28284(11) 0.0368(4) Uani 1 1 d . . . . .
O24 O 0.04317(18) 0.10029(13) 0.41217(10) 0.0370(4) Uani 1 1 d . . . . .
C79 C -0.5189(3) 0.45088(16) 0.17919(15) 0.0324(5) Uani 1 1 d . . . . .
H79A H -0.518788 0.466836 0.235535 0.039 Uiso 1 1 calc R U . . .
H79B H -0.423370 0.450435 0.172494 0.039 Uiso 1 1 calc R U . . .
C80 C -0.5767(3) 0.52209(18) 0.12783(16) 0.0374(6) Uani 1 1 d . . . . .
H80A H -0.527278 0.581119 0.148316 0.045 Uiso 1 1 calc R U . . .
H80B H -0.560262 0.512878 0.073036 0.045 Uiso 1 1 calc R U . . .
C81 C -0.7269(3) 0.52151(17) 0.12593(15) 0.0344(5) Uani 1 1 d . . . . .
C82 C -0.8201(3) 0.43263(17) 0.11381(14) 0.0325(5) Uani 1 1 d . . . . .
C83 C -0.7505(2) 0.36251(15) 0.16481(13) 0.0268(4) Uani 1 1 d . . . . .
H83 H -0.744851 0.386198 0.220344 0.032 Uiso 1 1 calc R U . . .
C84 C -0.8412(2) 0.27230(16) 0.16312(14) 0.0287(5) Uani 1 1 d . . . . .
H84 H -0.930478 0.283633 0.176134 0.034 Uiso 1 1 calc R U . . .
C85 C -0.7805(2) 0.21356(15) 0.22673(14) 0.0285(5) Uani 1 1 d . . . . .
H85A H -0.786568 0.238745 0.279552 0.034 Uiso 1 1 calc R U . . .
H85B H -0.835573 0.153776 0.219966 0.034 Uiso 1 1 calc R U . . .
C86 C -0.6330(2) 0.20458(15) 0.22421(14) 0.0273(4) Uani 1 1 d . . . . .
C87 C -0.4564(2) 0.15158(16) 0.31522(14) 0.0275(4) Uani 1 1 d . . . . .
C88 C -0.4284(2) 0.07114(16) 0.33879(15) 0.0319(5) Uani 1 1 d . . . . .
C89 C -0.2877(3) 0.05691(17) 0.36148(15) 0.0327(5) Uani 1 1 d . . . . .
C90 C -0.1750(2) 0.13675(16) 0.36520(14) 0.0279(5) Uani 1 1 d . . . . .
H90 H -0.154635 0.163989 0.420307 0.034 Uiso 1 1 calc R U . . .
C91 C -0.2123(2) 0.20803(15) 0.30748(14) 0.0271(4) Uani 1 1 d . . . . .
H91 H -0.218303 0.181886 0.252740 0.033 Uiso 1 1 calc R U . . .
C92 C -0.3533(2) 0.23397(15) 0.31329(13) 0.0256(4) Uani 1 1 d . . . . .
C93 C -0.3975(2) 0.28857(15) 0.24072(14) 0.0282(5) Uani 1 1 d . . . . .
H93A H -0.343468 0.348679 0.248123 0.034 Uiso 1 1 calc R U . . .
H93B H -0.377044 0.259887 0.192604 0.034 Uiso 1 1 calc R U . . .
C94 C -0.5488(2) 0.29700(15) 0.22800(13) 0.0253(4) Uani 1 1 d . . . . .
H94 H -0.563168 0.327134 0.277687 0.030 Uiso 1 1 calc R U . . .
C95 C -0.5990(2) 0.35683(15) 0.15914(13) 0.0262(4) Uani 1 1 d . . . . .
C96 C -0.9553(3) 0.44294(19) 0.14047(19) 0.0421(6) Uani 1 1 d . . . . .
H96A H -0.941149 0.450187 0.198385 0.063 Uiso 1 1 calc R U . . .
H96B H -1.022089 0.389972 0.122984 0.063 Uiso 1 1 calc R U . . .
H96C H -0.989073 0.495240 0.117053 0.063 Uiso 1 1 calc R U . . .
C97 C -0.8486(3) 0.4132(2) 0.02302(16) 0.0446(6) Uani 1 1 d . . . . .
H97A H -0.896412 0.459074 -0.002907 0.067 Uiso 1 1 calc R U . . .
H97B H -0.905068 0.355054 0.010737 0.067 Uiso 1 1 calc R U . . .
H97C H -0.762335 0.413134 0.003767 0.067 Uiso 1 1 calc R U . . .
C98 C -0.6185(3) 0.13968(17) 0.15839(16) 0.0354(5) Uani 1 1 d . . . . .
H98A H -0.521940 0.140644 0.155891 0.053 Uiso 1 1 calc R U . . .
H98B H -0.665516 0.156937 0.107607 0.053 Uiso 1 1 calc R U . . .
H98C H -0.658768 0.079722 0.169329 0.053 Uiso 1 1 calc R U . . .
C99 C -0.5367(3) -0.00786(19) 0.3409(2) 0.0475(7) Uani 1 1 d . . . . .
H99A H -0.547298 -0.018307 0.395929 0.071 Uiso 1 1 calc R U . . .
H99B H -0.510003 -0.060388 0.317438 0.071 Uiso 1 1 calc R U . . .
H99C H -0.623143 0.003817 0.310618 0.071 Uiso 1 1 calc R U . . .
C100 C -0.0510(2) 0.10065(16) 0.34794(14) 0.0289(5) Uani 1 1 d . . . . .
C101 C 0.1615(3) 0.0617(2) 0.39995(18) 0.0447(6) Uani 1 1 d . . . . .
H10A H 0.209570 0.097211 0.363348 0.067 Uiso 1 1 calc R U . . .
H10B H 0.132685 0.000930 0.377457 0.067 Uiso 1 1 calc R U . . .
H10C H 0.222195 0.060715 0.450778 0.067 Uiso 1 1 calc R U . . .
C102 C -0.0975(2) 0.28726(17) 0.31879(17) 0.0363(5) Uani 1 1 d . . . . .
H10D H -0.083200 0.311605 0.373460 0.054 Uiso 1 1 calc R U . . .
H10E H -0.122288 0.333053 0.282202 0.054 Uiso 1 1 calc R U . . .
H10F H -0.013663 0.267824 0.307945 0.054 Uiso 1 1 calc R U . . .
C103 C -0.3511(3) 0.28822(17) 0.39094(14) 0.0322(5) Uani 1 1 d . . . . .
H10G H -0.444464 0.294064 0.396945 0.048 Uiso 1 1 calc R U . . .
H10H H -0.298727 0.347282 0.388996 0.048 Uiso 1 1 calc R U . . .
H10I H -0.308897 0.257682 0.436078 0.048 Uiso 1 1 calc R U . . .
C104 C -0.5730(3) 0.32460(18) 0.07795(14) 0.0355(5) Uani 1 1 d . . . . .
H10J H -0.565635 0.374775 0.043306 0.053 Uiso 1 1 calc R U . . .
H10K H -0.648569 0.279250 0.053880 0.053 Uiso 1 1 calc R U . . .
H10L H -0.488117 0.299257 0.085024 0.053 Uiso 1 1 calc R U . . .
O25 O 1.6689(3) 0.25721(16) 0.89725(16) 0.0629(6) Uani 1 1 d . . . . .
H25 H 1.604159 0.219190 0.875096 0.094 Uiso 1 1 calc R U . . .
C105 C 1.7223(5) 0.2283(3) 0.9727(3) 0.0782(13) Uani 1 1 d . . . . .
H10M H 1.765727 0.175921 0.965861 0.117 Uiso 1 1 calc R U . . .
H10N H 1.648279 0.213252 1.002979 0.117 Uiso 1 1 calc R U . . .
H10O H 1.789541 0.275928 1.001443 0.117 Uiso 1 1 calc R U . . .
O26 O -0.6456(2) 0.75775(16) 0.10320(15) 0.0566(6) Uani 1 1 d . . . . .
H26 H -0.679312 0.706064 0.112264 0.085 Uiso 1 1 calc R U . . .
C106 C -0.7059(4) 0.7799(3) 0.0279(2) 0.0671(10) Uani 1 1 d . . . . .
H10P H -0.707423 0.731206 -0.010599 0.101 Uiso 1 1 calc R U . . .
H10Q H -0.653216 0.833935 0.012288 0.101 Uiso 1 1 calc R U . . .
H10R H -0.799106 0.790222 0.029443 0.101 Uiso 1 1 calc R U . . .
O27 O 0.0399(4) -0.0338(3) 0.5958(2) 0.1049(12) Uani 1 1 d . . . . .
H27 H 0.117942 -0.016680 0.585477 0.157 Uiso 1 1 calc R U . . .
C107 C -0.0406(5) -0.0822(3) 0.5301(3) 0.0753(11) Uani 1 1 d . . . . .
H10S H -0.036653 -0.047687 0.482682 0.113 Uiso 1 1 calc R U . . .
H10T H -0.134871 -0.094556 0.539010 0.113 Uiso 1 1 calc R U . . .
H10U H -0.006565 -0.138255 0.522604 0.113 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O2 H2 109.5 . . ?
C9 O3 C8 116.33(17) . . ?
C22 O6 C23 116.2(2) . . ?
C2 C1 C17 112.80(18) . . ?
C2 C1 H1A 109.0 . . ?
C17 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C17 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 113.58(19) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O1 C3 C2 121.0(2) . . ?
O1 C3 C4 121.7(2) . . ?
C2 C3 C4 117.04(19) . . ?
C3 C4 C18 109.48(19) . . ?
C3 C4 C19 104.45(19) . . ?
C18 C4 C19 107.0(2) . . ?
C3 C4 C5 109.32(18) . . ?
C18 C4 C5 109.79(19) . . ?
C19 C4 C5 116.50(19) . . ?
C6 C5 C17 113.94(18) . . ?
C6 C5 C4 113.62(18) . . ?
C17 C5 C4 117.08(18) . . ?
C6 C5 H5 103.3 . . ?
C17 C5 H5 103.3 . . ?
C4 C5 H5 103.3 . . ?
O2 C6 C7 111.6(2) . . ?
O2 C6 C5 111.8(2) . . ?
C7 C6 C5 110.53(19) . . ?
O2 C6 H6 107.6 . . ?
C7 C6 H6 107.6 . . ?
C5 C6 H6 107.6 . . ?
C8 C7 C6 113.5(2) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O3 C8 C7 104.10(18) . . ?
O3 C8 C20 105.71(18) . . ?
C7 C8 C20 112.2(2) . . ?
O3 C8 C16 106.65(17) . . ?
C7 C8 C16 109.82(18) . . ?
C20 C8 C16 117.3(2) . . ?
C10 C9 O3 117.2(2) . . ?
C10 C9 C14 126.1(2) . . ?
O3 C9 C14 116.49(19) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 C21 121.9(2) . . ?
C11 C10 C21 117.8(2) . . ?
O4 C11 C10 122.2(2) . . ?
O4 C11 C12 120.7(2) . . ?
C10 C11 C12 117.1(2) . . ?
C22 C12 C11 107.2(2) . . ?
C22 C12 C13 113.63(19) . . ?
C11 C12 C13 112.52(19) . . ?
C22 C12 H12 107.7 . . ?
C11 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C24 C13 C12 110.49(19) . . ?
C24 C13 C14 113.5(2) . . ?
C12 C13 C14 110.02(18) . . ?
C24 C13 H13 107.5 . . ?
C12 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C9 C14 C25 107.46(19) . . ?
C9 C14 C15 109.93(18) . . ?
C25 C14 C15 109.65(19) . . ?
C9 C14 C13 108.84(19) . . ?
C25 C14 C13 112.19(19) . . ?
C15 C14 C13 108.75(18) . . ?
C16 C15 C14 112.39(18) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C8 C16 C15 109.34(18) . . ?
C8 C16 C17 114.60(17) . . ?
C15 C16 C17 115.75(17) . . ?
C8 C16 H16 105.4 . . ?
C15 C16 H16 105.4 . . ?
C17 C16 H16 105.4 . . ?
C26 C17 C1 108.43(18) . . ?
C26 C17 C16 112.29(18) . . ?
C1 C17 C16 107.58(17) . . ?
C26 C17 C5 115.30(18) . . ?
C1 C17 C5 107.03(17) . . ?
C16 C17 C5 105.85(17) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 O6 123.9(2) . . ?
O5 C22 C12 125.2(2) . . ?
O6 C22 C12 110.9(2) . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 109.5 . . ?
C13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 O8 H8 109.5 . . ?
C35 O9 C34 116.10(17) . . ?
C48 O12 C49 115.0(3) . . ?
C28 C27 C43 112.38(19) . . ?
C28 C27 H27A 109.1 . . ?
C43 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C43 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 113.7(2) . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
O7 C29 C28 120.8(2) . . ?
O7 C29 C30 122.0(2) . . ?
C28 C29 C30 117.1(2) . . ?
C29 C30 C44 109.6(2) . . ?
C29 C30 C45 104.9(2) . . ?
C44 C30 C45 107.9(2) . . ?
C29 C30 C31 108.62(18) . . ?
C44 C30 C31 109.8(2) . . ?
C45 C30 C31 115.8(2) . . ?
C32 C31 C43 113.77(19) . . ?
C32 C31 C30 113.83(19) . . ?
C43 C31 C30 117.44(19) . . ?
C32 C31 H31 103.1 . . ?
C43 C31 H31 103.1 . . ?
C30 C31 H31 103.1 . . ?
O8 C32 C33 111.6(2) . . ?
O8 C32 C31 111.1(2) . . ?
C33 C32 C31 110.89(19) . . ?
O8 C32 H32 107.7 . . ?
C33 C32 H32 107.7 . . ?
C31 C32 H32 107.7 . . ?
C34 C33 C32 113.9(2) . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O9 C34 C46 106.0(2) . . ?
O9 C34 C33 104.02(18) . . ?
C46 C34 C33 112.5(2) . . ?
O9 C34 C42 107.03(17) . . ?
C46 C34 C42 117.6(2) . . ?
C33 C34 C42 108.59(19) . . ?
C36 C35 O9 118.3(2) . . ?
C36 C35 C40 126.2(2) . . ?
O9 C35 C40 115.35(19) . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 C47 123.3(2) . . ?
C37 C36 C47 116.7(2) . . ?
O10 C37 C36 122.0(2) . . ?
O10 C37 C38 120.6(2) . . ?
C36 C37 C38 117.3(2) . . ?
C37 C38 C48 109.6(2) . . ?
C37 C38 C39 112.5(2) . . ?
C48 C38 C39 110.7(2) . . ?
C37 C38 H38 108.0 . . ?
C48 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C50 C39 C38 109.8(2) . . ?
C50 C39 C40 112.5(2) . . ?
C38 C39 C40 111.47(19) . . ?
C50 C39 H39 107.6 . . ?
C38 C39 H39 107.6 . . ?
C40 C39 H39 107.6 . . ?
C35 C40 C51 106.73(18) . . ?
C35 C40 C41 109.04(18) . . ?
C51 C40 C41 110.42(19) . . ?
C35 C40 C39 111.11(19) . . ?
C51 C40 C39 110.84(19) . . ?
C41 C40 C39 108.67(18) . . ?
C42 C41 C40 111.51(18) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C34 109.67(18) . . ?
C41 C42 C43 116.16(18) . . ?
C34 C42 C43 114.51(18) . . ?
C41 C42 H42 105.1 . . ?
C34 C42 H42 105.1 . . ?
C43 C42 H42 105.1 . . ?
C52 C43 C27 108.74(19) . . ?
C52 C43 C42 112.3(2) . . ?
C27 C43 C42 106.97(17) . . ?
C52 C43 C31 115.71(19) . . ?
C27 C43 C31 106.84(18) . . ?
C42 C43 C31 105.81(17) . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C45 H45A 109.5 . . ?
C30 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C30 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C46 H46A 109.5 . . ?
C34 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C34 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C47 H47A 109.5 . . ?
C36 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C36 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O11 C48 O12 123.9(3) . . ?
O11 C48 C38 124.7(3) . . ?
O12 C48 C38 111.4(2) . . ?
O12 C49 H49A 109.5 . . ?
O12 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O12 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C39 C50 H50A 109.5 . . ?
C39 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C39 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C51 H51A 109.5 . . ?
C40 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C40 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C52 H52A 109.5 . . ?
C43 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C43 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 O14 H14 109.5 . . ?
C61 O15 C60 116.88(17) . . ?
C74 O18 C75 115.6(3) . . ?
C54 C53 C69 113.7(2) . . ?
C54 C53 H53A 108.8 . . ?
C69 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C69 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C55 C54 C53 113.1(2) . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O13 C55 C54 120.9(2) . . ?
O13 C55 C56 121.1(3) . . ?
C54 C55 C56 117.9(2) . . ?
C55 C56 C70 109.0(2) . . ?
C55 C56 C71 104.9(2) . . ?
C70 C56 C71 107.7(2) . . ?
C55 C56 C57 108.65(19) . . ?
C70 C56 C57 110.2(2) . . ?
C71 C56 C57 116.1(2) . . ?
C58 C57 C69 115.00(18) . . ?
C58 C57 C56 113.66(19) . . ?
C69 C57 C56 116.77(19) . . ?
C58 C57 H57 102.9 . . ?
C69 C57 H57 102.9 . . ?
C56 C57 H57 102.9 . . ?
O14 C58 C59 112.68(19) . . ?
O14 C58 C57 111.92(18) . . ?
C59 C58 C57 110.78(19) . . ?
O14 C58 H58 107.0 . . ?
C59 C58 H58 107.0 . . ?
C57 C58 H58 107.0 . . ?
C60 C59 C58 114.20(19) . . ?
C60 C59 H59A 108.7 . . ?
C58 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
O15 C60 C72 105.62(19) . . ?
O15 C60 C59 102.81(17) . . ?
C72 C60 C59 113.29(19) . . ?
O15 C60 C68 107.26(17) . . ?
C72 C60 C68 117.19(19) . . ?
C59 C60 C68 109.41(19) . . ?
O15 C61 C62 117.2(2) . . ?
O15 C61 C66 117.4(2) . . ?
C62 C61 C66 125.1(2) . . ?
C61 C62 C63 120.0(2) . . ?
C61 C62 C73 122.7(2) . . ?
C63 C62 C73 117.4(2) . . ?
O16 C63 C62 121.5(3) . . ?
O16 C63 C64 119.9(2) . . ?
C62 C63 C64 118.6(2) . . ?
C63 C64 C74 109.4(2) . . ?
C63 C64 C65 111.6(2) . . ?
C74 C64 C65 111.8(2) . . ?
C63 C64 H64 108.0 . . ?
C74 C64 H64 108.0 . . ?
C65 C64 H64 108.0 . . ?
C76 C65 C64 110.7(2) . . ?
C76 C65 C66 113.71(19) . . ?
C64 C65 C66 110.44(19) . . ?
C76 C65 H65 107.2 . . ?
C64 C65 H65 107.2 . . ?
C66 C65 H65 107.2 . . ?
C61 C66 C65 109.09(18) . . ?
C61 C66 C77 106.26(18) . . ?
C65 C66 C77 112.22(18) . . ?
C61 C66 C67 110.66(18) . . ?
C65 C66 C67 109.60(18) . . ?
C77 C66 C67 108.98(19) . . ?
C68 C67 C66 112.18(18) . . ?
C68 C67 H67A 109.2 . . ?
C66 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C67 C68 C60 109.10(18) . . ?
C67 C68 C69 116.37(18) . . ?
C60 C68 C69 114.49(18) . . ?
C67 C68 H68 105.3 . . ?
C60 C68 H68 105.3 . . ?
C69 C68 H68 105.3 . . ?
C78 C69 C53 109.1(2) . . ?
C78 C69 C57 115.64(18) . . ?
C53 C69 C57 107.01(19) . . ?
C78 C69 C68 112.12(19) . . ?
C53 C69 C68 106.76(18) . . ?
C57 C69 C68 105.72(17) . . ?
C56 C70 H70A 109.5 . . ?
C56 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C56 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C56 C71 H71A 109.5 . . ?
C56 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C56 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C72 H72A 109.5 . . ?
C60 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C60 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C73 H73A 109.5 . . ?
C62 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C62 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O17 C74 O18 124.3(3) . . ?
O17 C74 C64 124.6(2) . . ?
O18 C74 C64 111.1(2) . . ?
O18 C75 H75A 109.5 . . ?
O18 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O18 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C76 H76A 109.5 . . ?
C65 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C65 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C77 H77A 109.5 . . ?
C66 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C66 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C69 C78 H78A 109.5 . . ?
C69 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C69 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 O20 H20 109.5 . . ?
C87 O21 C86 116.16(17) . . ?
C100 O24 C101 115.2(2) . . ?
C80 C79 C95 113.7(2) . . ?
C80 C79 H79A 108.8 . . ?
C95 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C95 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C81 C80 C79 113.4(2) . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
O19 C81 C80 120.7(2) . . ?
O19 C81 C82 121.0(2) . . ?
C80 C81 C82 118.2(2) . . ?
C81 C82 C96 109.1(2) . . ?
C81 C82 C97 104.8(2) . . ?
C96 C82 C97 108.0(2) . . ?
C81 C82 C83 109.1(2) . . ?
C96 C82 C83 109.5(2) . . ?
C97 C82 C83 116.1(2) . . ?
C84 C83 C95 114.44(19) . . ?
C84 C83 C82 113.62(19) . . ?
C95 C83 C82 117.16(19) . . ?
C84 C83 H83 103.0 . . ?
C95 C83 H83 103.0 . . ?
C82 C83 H83 103.0 . . ?
O20 C84 C85 112.09(19) . . ?
O20 C84 C83 111.39(19) . . ?
C85 C84 C83 111.02(19) . . ?
O20 C84 H84 107.4 . . ?
C85 C84 H84 107.4 . . ?
C83 C84 H84 107.4 . . ?
C86 C85 C84 113.59(19) . . ?
C86 C85 H85A 108.8 . . ?
C84 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
C84 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
O21 C86 C85 103.40(17) . . ?
O21 C86 C98 105.88(18) . . ?
C85 C86 C98 112.6(2) . . ?
O21 C86 C94 107.42(17) . . ?
C85 C86 C94 109.34(18) . . ?
C98 C86 C94 117.06(19) . . ?
C88 C87 O21 117.5(2) . . ?
C88 C87 C92 126.0(2) . . ?
O21 C87 C92 116.08(19) . . ?
C87 C88 C89 120.0(2) . . ?
C87 C88 C99 123.3(2) . . ?
C89 C88 C99 116.7(2) . . ?
O22 C89 C88 121.6(2) . . ?
O22 C89 C90 120.0(2) . . ?
C88 C89 C90 118.4(2) . . ?
C100 C90 C91 110.95(19) . . ?
C100 C90 C89 106.42(19) . . ?
C91 C90 C89 113.42(19) . . ?
C100 C90 H90 108.6 . . ?
C91 C90 H90 108.6 . . ?
C89 C90 H90 108.6 . . ?
C90 C91 C102 109.72(19) . . ?
C90 C91 C92 112.16(18) . . ?
C102 C91 C92 113.43(19) . . ?
C90 C91 H91 107.1 . . ?
C102 C91 H91 107.1 . . ?
C92 C91 H91 107.1 . . ?
C87 C92 C103 105.50(18) . . ?
C87 C92 C91 110.27(18) . . ?
C103 C92 C91 112.02(19) . . ?
C87 C92 C93 110.51(18) . . ?
C103 C92 C93 110.03(19) . . ?
C91 C92 C93 108.51(18) . . ?
C94 C93 C92 113.07(18) . . ?
C94 C93 H93A 109.0 . . ?
C92 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 C86 109.42(18) . . ?
C93 C94 C95 115.98(18) . . ?
C86 C94 C95 113.95(18) . . ?
C93 C94 H94 105.5 . . ?
C86 C94 H94 105.5 . . ?
C95 C94 H94 105.5 . . ?
C104 C95 C79 108.44(19) . . ?
C104 C95 C83 115.68(19) . . ?
C79 C95 C83 106.84(18) . . ?
C104 C95 C94 112.79(19) . . ?
C79 C95 C94 107.02(18) . . ?
C83 C95 C94 105.60(17) . . ?
C82 C96 H96A 109.5 . . ?
C82 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C82 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C82 C97 H97A 109.5 . . ?
C82 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C82 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C86 C98 H98A 109.5 . . ?
C86 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C86 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C88 C99 H99A 109.5 . . ?
C88 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C88 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O23 C100 O24 123.8(2) . . ?
O23 C100 C90 123.5(2) . . ?
O24 C100 C90 112.7(2) . . ?
O24 C101 H10A 109.5 . . ?
O24 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
O24 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C91 C102 H10D 109.5 . . ?
C91 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C91 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C92 C103 H10G 109.5 . . ?
C92 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C92 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C95 C104 H10J 109.5 . . ?
C95 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C95 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C105 O25 H25 109.5 . . ?
O25 C105 H10M 109.5 . . ?
O25 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
O25 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C106 O26 H26 109.5 . . ?
O26 C106 H10P 109.5 . . ?
O26 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
O26 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C107 O27 H27 109.5 . . ?
O27 C107 H10S 109.5 . . ?
O27 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
O27 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.217(3) . ?
O2 C6 1.436(3) . ?
O2 H2 0.8400 . ?
O3 C9 1.361(3) . ?
O3 C8 1.473(3) . ?
O4 C11 1.218(3) . ?
O5 C22 1.197(3) . ?
O6 C22 1.334(3) . ?
O6 C23 1.443(3) . ?
C1 C2 1.533(3) . ?
C1 C17 1.545(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.506(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.529(3) . ?
C4 C18 1.534(3) . ?
C4 C19 1.546(3) . ?
C4 C5 1.569(3) . ?
C5 C6 1.538(3) . ?
C5 C17 1.566(3) . ?
C5 H5 1.0000 . ?
C6 C7 1.531(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.521(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C20 1.528(3) . ?
C8 C16 1.535(3) . ?
C9 C10 1.347(3) . ?
C9 C14 1.522(3) . ?
C10 C11 1.462(3) . ?
C10 C21 1.503(3) . ?
C11 C12 1.527(3) . ?
C12 C22 1.513(3) . ?
C12 C13 1.531(3) . ?
C12 H12 1.0000 . ?
C13 C24 1.526(3) . ?
C13 C14 1.558(3) . ?
C13 H13 1.0000 . ?
C14 C25 1.540(3) . ?
C14 C15 1.548(3) . ?
C15 C16 1.537(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.563(3) . ?
C16 H16 1.0000 . ?
C17 C26 1.537(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 C29 1.215(3) . ?
O8 C32 1.434(3) . ?
O8 H8 0.8400 . ?
O9 C35 1.364(3) . ?
O9 C34 1.477(3) . ?
O10 C37 1.217(3) . ?
O11 C48 1.201(4) . ?
O12 C48 1.332(3) . ?
O12 C49 1.449(4) . ?
C27 C28 1.524(3) . ?
C27 C43 1.545(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.504(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(3) . ?
C30 C44 1.531(4) . ?
C30 C45 1.551(4) . ?
C30 C31 1.573(3) . ?
C31 C32 1.538(3) . ?
C31 C43 1.561(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.530(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.520(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C46 1.519(3) . ?
C34 C42 1.539(3) . ?
C35 C36 1.346(3) . ?
C35 C40 1.514(3) . ?
C36 C37 1.466(4) . ?
C36 C47 1.502(4) . ?
C37 C38 1.516(4) . ?
C38 C48 1.516(4) . ?
C38 C39 1.537(3) . ?
C38 H38 1.0000 . ?
C39 C50 1.528(4) . ?
C39 C40 1.548(3) . ?
C39 H39 1.0000 . ?
C40 C51 1.538(3) . ?
C40 C41 1.544(3) . ?
C41 C42 1.531(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.557(3) . ?
C42 H42 1.0000 . ?
C43 C52 1.538(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O13 C55 1.222(3) . ?
O14 C58 1.433(3) . ?
O14 H14 0.8400 . ?
O15 C61 1.351(3) . ?
O15 C60 1.480(3) . ?
O16 C63 1.228(3) . ?
O17 C74 1.194(4) . ?
O18 C74 1.335(3) . ?
O18 C75 1.448(3) . ?
C53 C54 1.536(4) . ?
C53 C69 1.537(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.505(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.520(4) . ?
C56 C70 1.537(4) . ?
C56 C71 1.547(3) . ?
C56 C57 1.572(3) . ?
C57 C58 1.536(3) . ?
C57 C69 1.558(3) . ?
C57 H57 1.0000 . ?
C58 C59 1.531(3) . ?
C58 H58 1.0000 . ?
C59 C60 1.518(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C72 1.515(3) . ?
C60 C68 1.537(3) . ?
C61 C62 1.353(3) . ?
C61 C66 1.519(3) . ?
C62 C63 1.447(4) . ?
C62 C73 1.504(4) . ?
C63 C64 1.514(4) . ?
C64 C74 1.520(4) . ?
C64 C65 1.532(3) . ?
C64 H64 1.0000 . ?
C65 C76 1.527(3) . ?
C65 C66 1.547(3) . ?
C65 H65 1.0000 . ?
C66 C77 1.548(3) . ?
C66 C67 1.551(3) . ?
C67 C68 1.531(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.568(3) . ?
C68 H68 1.0000 . ?
C69 C78 1.536(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O19 C81 1.219(3) . ?
O20 C84 1.430(3) . ?
O20 H20 0.8400 . ?
O21 C87 1.362(3) . ?
O21 C86 1.477(3) . ?
O22 C89 1.217(3) . ?
O23 C100 1.205(3) . ?
O24 C100 1.330(3) . ?
O24 C101 1.448(3) . ?
C79 C80 1.532(3) . ?
C79 C95 1.542(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.509(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.522(4) . ?
C82 C96 1.536(4) . ?
C82 C97 1.548(4) . ?
C82 C83 1.567(3) . ?
C83 C84 1.534(3) . ?
C83 C95 1.562(3) . ?
C83 H83 1.0000 . ?
C84 C85 1.531(3) . ?
C84 H84 1.0000 . ?
C85 C86 1.521(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C98 1.523(3) . ?
C86 C94 1.530(3) . ?
C87 C88 1.354(3) . ?
C87 C92 1.515(3) . ?
C88 C89 1.457(3) . ?
C88 C99 1.509(4) . ?
C89 C90 1.533(3) . ?
C90 C100 1.507(3) . ?
C90 C91 1.531(3) . ?
C90 H90 1.0000 . ?
C91 C102 1.532(3) . ?
C91 C92 1.548(3) . ?
C91 H91 1.0000 . ?
C92 C103 1.547(3) . ?
C92 C93 1.551(3) . ?
C93 C94 1.530(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.569(3) . ?
C94 H94 1.0000 . ?
C95 C104 1.540(3) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
O25 C105 1.421(5) . ?
O25 H25 0.8400 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
O26 C106 1.402(4) . ?
O26 H26 0.8400 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
O27 C107 1.400(6) . ?
O27 H27 0.8400 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 C1 C2 C3 54.1(3) . . . . ?
C1 C2 C3 O1 137.8(2) . . . . ?
C1 C2 C3 C4 -48.1(3) . . . . ?
O1 C3 C4 C18 -22.4(3) . . . . ?
C2 C3 C4 C18 163.5(2) . . . . ?
O1 C3 C4 C19 92.0(3) . . . . ?
C2 C3 C4 C19 -82.2(2) . . . . ?
O1 C3 C4 C5 -142.7(2) . . . . ?
C2 C3 C4 C5 43.2(3) . . . . ?
C3 C4 C5 C6 175.93(19) . . . . ?
C18 C4 C5 C6 55.8(3) . . . . ?
C19 C4 C5 C6 -66.0(3) . . . . ?
C3 C4 C5 C17 -47.9(2) . . . . ?
C18 C4 C5 C17 -168.05(19) . . . . ?
C19 C4 C5 C17 70.1(3) . . . . ?
C17 C5 C6 O2 -69.5(2) . . . . ?
C4 C5 C6 O2 68.1(2) . . . . ?
C17 C5 C6 C7 55.5(3) . . . . ?
C4 C5 C6 C7 -166.98(19) . . . . ?
O2 C6 C7 C8 71.6(3) . . . . ?
C5 C6 C7 C8 -53.5(3) . . . . ?
C9 O3 C8 C7 -176.60(19) . . . . ?
C9 O3 C8 C20 65.0(2) . . . . ?
C9 O3 C8 C16 -60.5(2) . . . . ?
C6 C7 C8 O3 167.40(19) . . . . ?
C6 C7 C8 C20 -78.8(2) . . . . ?
C6 C7 C8 C16 53.5(3) . . . . ?
C8 O3 C9 C10 -131.0(2) . . . . ?
C8 O3 C9 C14 54.0(3) . . . . ?
O3 C9 C10 C11 -173.7(2) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
O3 C9 C10 C21 6.9(3) . . . . ?
C14 C9 C10 C21 -178.7(2) . . . . ?
C9 C10 C11 O4 -177.3(3) . . . . ?
C21 C10 C11 O4 2.2(4) . . . . ?
C9 C10 C11 C12 4.0(3) . . . . ?
C21 C10 C11 C12 -176.5(2) . . . . ?
O4 C11 C12 C22 22.4(3) . . . . ?
C10 C11 C12 C22 -158.9(2) . . . . ?
O4 C11 C12 C13 148.0(2) . . . . ?
C10 C11 C12 C13 -33.3(3) . . . . ?
C22 C12 C13 C24 -55.3(3) . . . . ?
C11 C12 C13 C24 -177.4(2) . . . . ?
C22 C12 C13 C14 178.6(2) . . . . ?
C11 C12 C13 C14 56.6(3) . . . . ?
C10 C9 C14 C25 -98.8(3) . . . . ?
O3 C9 C14 C25 75.6(2) . . . . ?
C10 C9 C14 C15 141.9(2) . . . . ?
O3 C9 C14 C15 -43.6(3) . . . . ?
C10 C9 C14 C13 22.9(3) . . . . ?
O3 C9 C14 C13 -162.64(19) . . . . ?
C24 C13 C14 C9 -174.1(2) . . . . ?
C12 C13 C14 C9 -49.8(2) . . . . ?
C24 C13 C14 C25 -55.3(3) . . . . ?
C12 C13 C14 C25 69.0(2) . . . . ?
C24 C13 C14 C15 66.1(2) . . . . ?
C12 C13 C14 C15 -169.51(19) . . . . ?
C9 C14 C15 C16 44.9(3) . . . . ?
C25 C14 C15 C16 -73.1(2) . . . . ?
C13 C14 C15 C16 163.92(18) . . . . ?
O3 C8 C16 C15 59.4(2) . . . . ?
C7 C8 C16 C15 171.57(19) . . . . ?
C20 C8 C16 C15 -58.8(2) . . . . ?
O3 C8 C16 C17 -168.79(17) . . . . ?
C7 C8 C16 C17 -56.6(2) . . . . ?
C20 C8 C16 C17 73.0(3) . . . . ?
C14 C15 C16 C8 -55.4(2) . . . . ?
C14 C15 C16 C17 173.34(18) . . . . ?
C2 C1 C17 C26 69.9(2) . . . . ?
C2 C1 C17 C16 -168.43(18) . . . . ?
C2 C1 C17 C5 -55.1(2) . . . . ?
C8 C16 C17 C26 -70.5(2) . . . . ?
C15 C16 C17 C26 58.2(2) . . . . ?
C8 C16 C17 C1 170.26(19) . . . . ?
C15 C16 C17 C1 -61.0(2) . . . . ?
C8 C16 C17 C5 56.1(2) . . . . ?
C15 C16 C17 C5 -175.19(18) . . . . ?
C6 C5 C17 C26 69.6(3) . . . . ?
C4 C5 C17 C26 -66.4(2) . . . . ?
C6 C5 C17 C1 -169.75(19) . . . . ?
C4 C5 C17 C1 54.3(2) . . . . ?
C6 C5 C17 C16 -55.2(2) . . . . ?
C4 C5 C17 C16 168.79(18) . . . . ?
C23 O6 C22 O5 -2.8(4) . . . . ?
C23 O6 C22 C12 177.1(2) . . . . ?
C11 C12 C22 O5 77.6(3) . . . . ?
C13 C12 C22 O5 -47.4(4) . . . . ?
C11 C12 C22 O6 -102.2(2) . . . . ?
C13 C12 C22 O6 132.8(2) . . . . ?
C43 C27 C28 C29 54.9(3) . . . . ?
C27 C28 C29 O7 135.2(2) . . . . ?
C27 C28 C29 C30 -48.8(3) . . . . ?
O7 C29 C30 C44 -21.1(3) . . . . ?
C28 C29 C30 C44 163.0(2) . . . . ?
O7 C29 C30 C45 94.5(3) . . . . ?
C28 C29 C30 C45 -81.4(3) . . . . ?
O7 C29 C30 C31 -141.1(2) . . . . ?
C28 C29 C30 C31 43.0(3) . . . . ?
C29 C30 C31 C32 175.6(2) . . . . ?
C44 C30 C31 C32 55.8(3) . . . . ?
C45 C30 C31 C32 -66.7(3) . . . . ?
C29 C30 C31 C43 -47.8(3) . . . . ?
C44 C30 C31 C43 -167.7(2) . . . . ?
C45 C30 C31 C43 69.8(3) . . . . ?
C43 C31 C32 O8 -70.5(2) . . . . ?
C30 C31 C32 O8 67.6(3) . . . . ?
C43 C31 C32 C33 54.2(3) . . . . ?
C30 C31 C32 C33 -167.7(2) . . . . ?
O8 C32 C33 C34 71.4(3) . . . . ?
C31 C32 C33 C34 -53.0(3) . . . . ?
C35 O9 C34 C46 67.5(2) . . . . ?
C35 O9 C34 C33 -173.70(18) . . . . ?
C35 O9 C34 C42 -58.9(2) . . . . ?
C32 C33 C34 O9 167.65(19) . . . . ?
C32 C33 C34 C46 -78.0(3) . . . . ?
C32 C33 C34 C42 53.9(3) . . . . ?
C34 O9 C35 C36 -128.4(2) . . . . ?
C34 O9 C35 C40 56.4(3) . . . . ?
O9 C35 C36 C37 -173.9(2) . . . . ?
C40 C35 C36 C37 0.8(4) . . . . ?
O9 C35 C36 C47 6.2(4) . . . . ?
C40 C35 C36 C47 -179.2(3) . . . . ?
C35 C36 C37 O10 -173.0(3) . . . . ?
C47 C36 C37 O10 7.0(4) . . . . ?
C35 C36 C37 C38 9.8(4) . . . . ?
C47 C36 C37 C38 -170.2(3) . . . . ?
O10 C37 C38 C48 21.9(4) . . . . ?
C36 C37 C38 C48 -160.8(2) . . . . ?
O10 C37 C38 C39 145.5(3) . . . . ?
C36 C37 C38 C39 -37.2(3) . . . . ?
C37 C38 C39 C50 178.9(2) . . . . ?
C48 C38 C39 C50 -58.1(3) . . . . ?
C37 C38 C39 C40 53.6(3) . . . . ?
C48 C38 C39 C40 176.6(2) . . . . ?
C36 C35 C40 C51 -104.6(3) . . . . ?
O9 C35 C40 C51 70.2(2) . . . . ?
C36 C35 C40 C41 136.1(3) . . . . ?
O9 C35 C40 C41 -49.1(3) . . . . ?
C36 C35 C40 C39 16.4(3) . . . . ?
O9 C35 C40 C39 -168.85(19) . . . . ?
C50 C39 C40 C35 -166.2(2) . . . . ?
C38 C39 C40 C35 -42.4(3) . . . . ?
C50 C39 C40 C51 -47.7(3) . . . . ?
C38 C39 C40 C51 76.1(2) . . . . ?
C50 C39 C40 C41 73.8(2) . . . . ?
C38 C39 C40 C41 -162.37(19) . . . . ?
C35 C40 C41 C42 49.6(2) . . . . ?
C51 C40 C41 C42 -67.4(2) . . . . ?
C39 C40 C41 C42 170.81(18) . . . . ?
C40 C41 C42 C34 -56.5(2) . . . . ?
C40 C41 C42 C43 171.70(18) . . . . ?
O9 C34 C42 C41 57.4(2) . . . . ?
C46 C34 C42 C41 -61.7(3) . . . . ?
C33 C34 C42 C41 169.12(19) . . . . ?
O9 C34 C42 C43 -169.95(17) . . . . ?
C46 C34 C42 C43 71.0(3) . . . . ?
C33 C34 C42 C43 -58.2(3) . . . . ?
C28 C27 C43 C52 70.0(3) . . . . ?
C28 C27 C43 C42 -168.5(2) . . . . ?
C28 C27 C43 C31 -55.6(2) . . . . ?
C41 C42 C43 C52 60.3(3) . . . . ?
C34 C42 C43 C52 -69.2(3) . . . . ?
C41 C42 C43 C27 -58.9(2) . . . . ?
C34 C42 C43 C27 171.57(19) . . . . ?
C41 C42 C43 C31 -172.58(18) . . . . ?
C34 C42 C43 C31 57.9(2) . . . . ?
C32 C31 C43 C52 70.0(3) . . . . ?
C30 C31 C43 C52 -66.6(3) . . . . ?
C32 C31 C43 C27 -168.80(19) . . . . ?
C30 C31 C43 C27 54.6(2) . . . . ?
C32 C31 C43 C42 -55.1(2) . . . . ?
C30 C31 C43 C42 168.37(19) . . . . ?
C49 O12 C48 O11 0.1(4) . . . . ?
C49 O12 C48 C38 -178.0(3) . . . . ?
C37 C38 C48 O11 74.1(3) . . . . ?
C39 C38 C48 O11 -50.5(4) . . . . ?
C37 C38 C48 O12 -107.7(3) . . . . ?
C39 C38 C48 O12 127.7(2) . . . . ?
C69 C53 C54 C55 51.8(3) . . . . ?
C53 C54 C55 O13 136.8(3) . . . . ?
C53 C54 C55 C56 -46.7(3) . . . . ?
O13 C55 C56 C70 -19.5(3) . . . . ?
C54 C55 C56 C70 164.1(2) . . . . ?
O13 C55 C56 C71 95.6(3) . . . . ?
C54 C55 C56 C71 -80.8(3) . . . . ?
O13 C55 C56 C57 -139.6(3) . . . . ?
C54 C55 C56 C57 43.9(3) . . . . ?
C55 C56 C57 C58 172.9(2) . . . . ?
C70 C56 C57 C58 53.6(3) . . . . ?
C71 C56 C57 C58 -69.3(3) . . . . ?
C55 C56 C57 C69 -49.5(3) . . . . ?
C70 C56 C57 C69 -168.9(2) . . . . ?
C71 C56 C57 C69 68.3(3) . . . . ?
C69 C57 C58 O14 -73.4(2) . . . . ?
C56 C57 C58 O14 64.9(2) . . . . ?
C69 C57 C58 C59 53.3(3) . . . . ?
C56 C57 C58 C59 -168.40(19) . . . . ?
O14 C58 C59 C60 74.6(2) . . . . ?
C57 C58 C59 C60 -51.6(3) . . . . ?
C61 O15 C60 C72 67.2(2) . . . . ?
C61 O15 C60 C59 -173.83(19) . . . . ?
C61 O15 C60 C68 -58.5(2) . . . . ?
C58 C59 C60 O15 167.02(19) . . . . ?
C58 C59 C60 C72 -79.5(3) . . . . ?
C58 C59 C60 C68 53.3(3) . . . . ?
C60 O15 C61 C62 -135.8(2) . . . . ?
C60 O15 C61 C66 50.5(3) . . . . ?
O15 C61 C62 C63 -175.3(2) . . . . ?
C66 C61 C62 C63 -2.2(4) . . . . ?
O15 C61 C62 C73 5.2(4) . . . . ?
C66 C61 C62 C73 178.4(2) . . . . ?
C61 C62 C63 O16 -175.9(3) . . . . ?
C73 C62 C63 O16 3.6(4) . . . . ?
C61 C62 C63 C64 6.0(4) . . . . ?
C73 C62 C63 C64 -174.5(3) . . . . ?
O16 C63 C64 C74 24.4(4) . . . . ?
C62 C63 C64 C74 -157.6(2) . . . . ?
O16 C63 C64 C65 148.6(3) . . . . ?
C62 C63 C64 C65 -33.4(3) . . . . ?
C63 C64 C65 C76 -177.2(2) . . . . ?
C74 C64 C65 C76 -54.4(3) . . . . ?
C63 C64 C65 C66 55.9(3) . . . . ?
C74 C64 C65 C66 178.8(2) . . . . ?
O15 C61 C66 C65 -161.78(19) . . . . ?
C62 C61 C66 C65 25.1(3) . . . . ?
O15 C61 C66 C77 77.0(2) . . . . ?
C62 C61 C66 C77 -96.1(3) . . . . ?
O15 C61 C66 C67 -41.1(3) . . . . ?
C62 C61 C66 C67 145.7(2) . . . . ?
C76 C65 C66 C61 -175.7(2) . . . . ?
C64 C65 C66 C61 -50.6(2) . . . . ?
C76 C65 C66 C77 -58.2(3) . . . . ?
C64 C65 C66 C77 66.9(2) . . . . ?
C76 C65 C66 C67 63.0(3) . . . . ?
C64 C65 C66 C67 -171.85(19) . . . . ?
C61 C66 C67 C68 44.2(3) . . . . ?
C65 C66 C67 C68 164.57(18) . . . . ?
C77 C66 C67 C68 -72.3(2) . . . . ?
C66 C67 C68 C60 -55.8(2) . . . . ?
C66 C67 C68 C69 172.83(18) . . . . ?
O15 C60 C68 C67 59.5(2) . . . . ?
C72 C60 C68 C67 -59.0(3) . . . . ?
C59 C60 C68 C67 170.31(18) . . . . ?
O15 C60 C68 C69 -168.13(17) . . . . ?
C72 C60 C68 C69 73.4(3) . . . . ?
C59 C60 C68 C69 -57.3(2) . . . . ?
C54 C53 C69 C78 71.4(3) . . . . ?
C54 C53 C69 C57 -54.4(3) . . . . ?
C54 C53 C69 C68 -167.3(2) . . . . ?
C58 C57 C69 C78 70.5(3) . . . . ?
C56 C57 C69 C78 -66.5(3) . . . . ?
C58 C57 C69 C53 -167.76(19) . . . . ?
C56 C57 C69 C53 55.3(2) . . . . ?
C58 C57 C69 C68 -54.2(2) . . . . ?
C56 C57 C69 C68 168.80(18) . . . . ?
C67 C68 C69 C78 58.5(3) . . . . ?
C60 C68 C69 C78 -70.4(2) . . . . ?
C67 C68 C69 C53 -61.0(2) . . . . ?
C60 C68 C69 C53 170.2(2) . . . . ?
C67 C68 C69 C57 -174.68(18) . . . . ?
C60 C68 C69 C57 56.5(2) . . . . ?
C75 O18 C74 O17 -1.9(4) . . . . ?
C75 O18 C74 C64 179.5(2) . . . . ?
C63 C64 C74 O17 70.4(3) . . . . ?
C65 C64 C74 O17 -53.7(4) . . . . ?
C63 C64 C74 O18 -111.1(2) . . . . ?
C65 C64 C74 O18 124.8(2) . . . . ?
C95 C79 C80 C81 51.8(3) . . . . ?
C79 C80 C81 O19 138.3(3) . . . . ?
C79 C80 C81 C82 -45.5(3) . . . . ?
O19 C81 C82 C96 -22.2(3) . . . . ?
C80 C81 C82 C96 161.7(2) . . . . ?
O19 C81 C82 C97 93.3(3) . . . . ?
C80 C81 C82 C97 -82.8(3) . . . . ?
O19 C81 C82 C83 -141.8(2) . . . . ?
C80 C81 C82 C83 42.1(3) . . . . ?
C81 C82 C83 C84 174.7(2) . . . . ?
C96 C82 C83 C84 55.4(3) . . . . ?
C97 C82 C83 C84 -67.3(3) . . . . ?
C81 C82 C83 C95 -48.3(3) . . . . ?
C96 C82 C83 C95 -167.6(2) . . . . ?
C97 C82 C83 C95 69.8(3) . . . . ?
C95 C83 C84 O20 -72.0(2) . . . . ?
C82 C83 C84 O20 66.2(2) . . . . ?
C95 C83 C84 C85 53.6(3) . . . . ?
C82 C83 C84 C85 -168.13(19) . . . . ?
O20 C84 C85 C86 73.2(2) . . . . ?
C83 C84 C85 C86 -52.1(3) . . . . ?
C87 O21 C86 C85 -176.10(19) . . . . ?
C87 O21 C86 C98 65.3(2) . . . . ?
C87 O21 C86 C94 -60.5(2) . . . . ?
C84 C85 C86 O21 168.31(18) . . . . ?
C84 C85 C86 C98 -77.9(3) . . . . ?
C84 C85 C86 C94 54.1(3) . . . . ?
C86 O21 C87 C88 -132.3(2) . . . . ?
C86 O21 C87 C92 54.1(3) . . . . ?
O21 C87 C88 C89 -176.1(2) . . . . ?
C92 C87 C88 C89 -3.2(4) . . . . ?
O21 C87 C88 C99 5.8(4) . . . . ?
C92 C87 C88 C99 178.6(3) . . . . ?
C87 C88 C89 O22 -174.2(3) . . . . ?
C99 C88 C89 O22 4.0(4) . . . . ?
C87 C88 C89 C90 5.5(4) . . . . ?
C99 C88 C89 C90 -176.2(2) . . . . ?
O22 C89 C90 C100 28.2(3) . . . . ?
C88 C89 C90 C100 -151.6(2) . . . . ?
O22 C89 C90 C91 150.4(2) . . . . ?
C88 C89 C90 C91 -29.3(3) . . . . ?
C100 C90 C91 C102 -63.6(2) . . . . ?
C89 C90 C91 C102 176.7(2) . . . . ?
C100 C90 C91 C92 169.39(19) . . . . ?
C89 C90 C91 C92 49.7(3) . . . . ?
C88 C87 C92 C103 -97.4(3) . . . . ?
O21 C87 C92 C103 75.6(2) . . . . ?
C88 C87 C92 C91 23.8(3) . . . . ?
O21 C87 C92 C91 -163.27(19) . . . . ?
C88 C87 C92 C93 143.7(2) . . . . ?
O21 C87 C92 C93 -43.3(3) . . . . ?
C90 C91 C92 C87 -45.6(2) . . . . ?
C102 C91 C92 C87 -170.6(2) . . . . ?
C90 C91 C92 C103 71.5(2) . . . . ?
C102 C91 C92 C103 -53.4(3) . . . . ?
C90 C91 C92 C93 -166.79(18) . . . . ?
C102 C91 C92 C93 68.2(2) . . . . ?
C87 C92 C93 C94 43.8(3) . . . . ?
C103 C92 C93 C94 -72.3(2) . . . . ?
C91 C92 C93 C94 164.78(19) . . . . ?
C92 C93 C94 C86 -53.4(2) . . . . ?
C92 C93 C94 C95 175.98(18) . . . . ?
O21 C86 C94 C93 58.2(2) . . . . ?
C85 C86 C94 C93 169.75(18) . . . . ?
C98 C86 C94 C93 -60.6(3) . . . . ?
O21 C86 C94 C95 -170.15(17) . . . . ?
C85 C86 C94 C95 -58.6(2) . . . . ?
C98 C86 C94 C95 71.0(3) . . . . ?
C80 C79 C95 C104 70.6(3) . . . . ?
C80 C79 C95 C83 -54.7(3) . . . . ?
C80 C79 C95 C94 -167.4(2) . . . . ?
C84 C83 C95 C104 70.8(3) . . . . ?
C82 C83 C95 C104 -65.9(3) . . . . ?
C84 C83 C95 C79 -168.40(19) . . . . ?
C82 C83 C95 C79 54.9(2) . . . . ?
C84 C83 C95 C94 -54.7(2) . . . . ?
C82 C83 C95 C94 168.61(19) . . . . ?
C93 C94 C95 C104 58.7(3) . . . . ?
C86 C94 C95 C104 -69.7(2) . . . . ?
C93 C94 C95 C79 -60.4(2) . . . . ?
C86 C94 C95 C79 171.15(19) . . . . ?
C93 C94 C95 C83 -174.02(19) . . . . ?
C86 C94 C95 C83 57.6(2) . . . . ?
C101 O24 C100 O23 -3.6(4) . . . . ?
C101 O24 C100 C90 176.7(2) . . . . ?
C91 C90 C100 O23 -49.9(3) . . . . ?
C89 C90 C100 O23 73.9(3) . . . . ?
C91 C90 C100 O24 129.8(2) . . . . ?
C89 C90 C100 O24 -106.4(2) . . . . ?
