# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jae14a
_database_code_depnum_ccdc_archive 'CCDC 2208181'
loop_
_audit_author_name
_audit_author_address
'Xiao-Nian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H40 O5'
_chemical_formula_sum            'C29 H40 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         468.61
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.7122(3)
_cell_length_b                   10.0265(3)
_cell_length_c                   19.5820(6)
_cell_angle_alpha                94.3130(10)
_cell_angle_beta                 101.0300(10)
_cell_angle_gamma                90.1650(10)
_cell_volume                     1866.07(10)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9732
_cell_measurement_theta_min      2.3056
_cell_measurement_theta_max      72.2740
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             762

_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            58997
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         72.34
_diffrn_reflns_theta_full        72.34
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             14179
_reflns_number_gt                14003
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1068
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         14179
_refine_ls_number_parameters     934
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.8832P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 6493 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 1.0641(2) 0.4387(2) 0.52426(10) 0.0176(4) Uani d . . . 1 . .
H H118 1.06886 0.355149 0.524997 0.026 Uiso calc U . R 1 . .
O O2 1.0974(3) 0.2056(2) 0.44773(13) 0.0285(5) Uani d . . . 1 . .
O O3 0.8255(2) 0.7395(2) 0.59296(12) 0.0278(5) Uani d . . . 1 . .
O O4 0.5053(2) 0.4044(2) 0.48142(10) 0.0185(4) Uani d . . . 1 . .
O O5 0.5511(2) 0.4193(2) 0.37551(10) 0.0222(4) Uani d . . . 1 . .
O O6 0.0213(2) 0.3589(2) 0.70093(10) 0.0224(4) Uani d . . . 1 . .
O O7 0.0919(2) 0.29019(19) 0.80730(10) 0.0194(4) Uani d . . . 1 . .
O O8 -0.2058(2) 0.5670(2) 0.91382(12) 0.0252(5) Uani d . . . 1 . .
O O9 0.2961(2) 0.8791(2) 0.78483(12) 0.0240(5) Uani d . . . 1 . .
O O10 0.0954(2) 0.81479(19) 0.85556(10) 0.0161(4) Uani d . . . 1 . .
H H119 0.179037 0.834816 0.854551 0.024 Uiso calc U . R 1 . .
O O11 0.3583(2) 0.4357(2) 0.08781(11) 0.0246(5) Uani d . . . 1 . .
O O12 0.9631(2) 0.1287(2) 0.22153(13) 0.0289(5) Uani d . . . 1 . .
O O13 0.7054(2) 0.18050(19) 0.14508(10) 0.0157(4) Uani d . . . 1 . .
H H120 0.791363 0.1699 0.145767 0.023 Uiso calc U . R 1 . .
O O14 0.7399(2) 0.71070(19) 0.19297(10) 0.0171(4) Uani d . . . 1 . .
O O15 0.7631(2) 0.6378(2) 0.29899(10) 0.0219(4) Uani d . . . 1 . .
C C1 0.5672(4) 0.0266(3) 0.58053(18) 0.0289(7) Uani d . . . 1 . .
H H37 0.575269 -0.054927 0.550755 0.043 Uiso calc U . R 1 . .
H H38 0.481874 0.02082 0.600072 0.043 Uiso calc U . R 1 . .
H H1 0.649213 0.036131 0.618555 0.043 Uiso calc U . R 1 . .
C C2 0.5596(3) 0.1486(3) 0.53691(16) 0.0210(6) Uani d . . . 1 . .
H H11 0.478283 0.135224 0.49697 0.025 Uiso calc U . R 1 . .
C C3 0.6950(3) 0.1608(3) 0.50732(16) 0.0236(6) Uani d . . . 1 . .
H H12 0.740479 0.072615 0.506014 0.028 Uiso calc U . R 1 . .
H H13 0.671068 0.187896 0.458951 0.028 Uiso calc U . R 1 . .
C C4 0.7974(3) 0.2638(3) 0.55201(15) 0.0200(6) Uani d . . . 1 . .
H H14 0.887542 0.261223 0.535425 0.024 Uiso calc U . R 1 . .
H H36 0.815891 0.239884 0.601026 0.024 Uiso calc U . R 1 . .
C C5 0.7399(3) 0.4066(3) 0.54901(14) 0.0164(5) Uani d . . . 1 . .
H H35 0.795026 0.466099 0.588042 0.02 Uiso calc U . R 1 . .
C C6 0.7392(3) 0.4684(3) 0.47849(14) 0.0164(5) Uani d . . . 1 . .
C C7 0.8464(3) 0.4212(3) 0.43485(14) 0.0163(5) Uani d . . . 1 . .
H H16 0.811066 0.445052 0.386542 0.02 Uiso calc U . R 1 . .
H H17 0.847656 0.322313 0.433437 0.02 Uiso calc U . R 1 . .
C C8 0.9987(3) 0.4719(3) 0.45600(14) 0.0159(5) Uani d . . . 1 . .
C C9 1.0202(3) 0.6235(3) 0.45643(14) 0.0167(5) Uani d . . . 1 . .
H H31 0.959621 0.655486 0.413785 0.02 Uiso calc U . R 1 . .
C C10 1.1741(3) 0.6386(3) 0.45000(15) 0.0189(6) Uani d . . . 1 . .
H H30 1.23421 0.616284 0.49496 0.023 Uiso calc U . R 1 . .
C C11 1.2086(3) 0.7816(3) 0.43720(18) 0.0255(7) Uani d . . . 1 . .
H H23 1.147413 0.804516 0.392628 0.031 Uiso calc U . R 1 . .
C C12 1.3609(4) 0.7989(4) 0.4303(2) 0.0334(8) Uani d . . . 1 . .
H H2 1.422612 0.774934 0.473172 0.05 Uiso calc U . R 1 . .
H H24 1.378994 0.892251 0.422607 0.05 Uiso calc U . R 1 . .
H H25 1.379172 0.740578 0.390675 0.05 Uiso calc U . R 1 . .
C C13 0.3613(3) 0.4010(4) 0.64245(16) 0.0266(7) Uani d . . . 1 . .
H H3 0.260022 0.4197 0.637519 0.032 Uiso calc U . R 1 . .
H H4 0.395217 0.373009 0.690101 0.032 Uiso calc U . R 1 . .
C C14 0.4386(3) 0.5267(3) 0.63329(15) 0.0230(6) Uani d . . . 1 . .
C C15 0.3971(4) 0.6534(4) 0.66986(17) 0.0283(7) Uani d . . . 1 . .
H H5 0.458567 0.727328 0.663507 0.042 Uiso calc U . R 1 . .
H H6 0.40621 0.641814 0.719761 0.042 Uiso calc U . R 1 . .
H H7 0.299604 0.673648 0.650112 0.042 Uiso calc U . R 1 . .
C C16 0.5384(3) 0.5270(3) 0.59474(15) 0.0202(6) Uani d . . . 1 . .
H H8 0.584391 0.609587 0.591993 0.024 Uiso calc U . R 1 . .
C C17 0.5821(3) 0.4049(3) 0.55554(14) 0.0182(6) Uani d . . . 1 . .
C C18 0.5349(3) 0.2761(3) 0.58223(15) 0.0199(6) Uani d . . . 1 . .
H H39 0.591924 0.268466 0.629981 0.024 Uiso calc U . R 1 . .
C C19 0.3814(3) 0.2877(3) 0.58965(16) 0.0240(6) Uani d . . . 1 . .
H H10 0.322944 0.303311 0.543769 0.029 Uiso calc U . R 1 . .
H H9 0.349397 0.202522 0.604444 0.029 Uiso calc U . R 1 . .
C C20 0.7319(3) 0.6251(3) 0.48312(14) 0.0172(5) Uani d . . . 1 . .
H H33 0.735841 0.656322 0.436745 0.021 Uiso calc U . R 1 . .
H H34 0.640569 0.651917 0.494682 0.021 Uiso calc U . R 1 . .
C C21 0.8489(3) 0.6948(3) 0.53698(15) 0.0187(6) Uani d . . . 1 . .
C C22 0.9933(3) 0.7091(3) 0.52003(15) 0.0186(6) Uani d . . . 1 . .
H H32 1.062932 0.683573 0.561324 0.022 Uiso calc U . R 1 . .
C C23 1.1918(3) 0.5291(3) 0.39334(16) 0.0218(6) Uani d . . . 1 . .
H H15 1.288173 0.493894 0.402003 0.026 Uiso calc U . R 1 . .
H H22 1.172131 0.564068 0.346561 0.026 Uiso calc U . R 1 . .
C C24 1.0822(3) 0.4180(3) 0.39901(15) 0.0194(6) Uani d . . . 1 . .
H H18 1.013407 0.412787 0.353766 0.023 Uiso calc U . R 1 . .
C C25 1.1367(3) 0.2779(3) 0.40766(15) 0.0223(6) Uani d . . . 1 . .
C C26 1.2373(4) 0.2266(3) 0.36236(19) 0.0303(7) Uani d . . . 1 . .
H H19 1.259413 0.133358 0.370986 0.045 Uiso calc U . R 1 . .
H H20 1.323777 0.281152 0.37349 0.045 Uiso calc U . R 1 . .
H H21 1.194243 0.232085 0.31315 0.045 Uiso calc U . R 1 . .
C C27 1.1735(4) 0.8758(3) 0.49694(19) 0.0287(7) Uani d . . . 1 . .
H H29 1.240475 0.860609 0.54045 0.034 Uiso calc U . R 1 . .
H H28 1.1864 0.969508 0.486307 0.034 Uiso calc U . R 1 . .
C C28 1.0234(3) 0.8568(3) 0.50921(18) 0.0254(6) Uani d . . . 1 . .
H H27 0.955756 0.884986 0.468571 0.03 Uiso calc U . R 1 . .
H H26 1.010577 0.914052 0.550883 0.03 Uiso calc U . R 1 . .
C C29 0.5923(3) 0.4271(3) 0.43795(14) 0.0166(5) Uani d . . . 1 . .
C C30 0.5265(4) 0.3209(4) 0.9266(2) 0.0357(8) Uani d . . . 1 . .
H H40 0.531029 0.390964 0.964659 0.053 Uiso calc U . R 1 . .
H H60 0.60262 0.335091 0.901364 0.053 Uiso calc U . R 1 . .
H H61 0.536194 0.233195 0.945781 0.053 Uiso calc U . R 1 . .
C C31 0.3863(4) 0.3262(3) 0.87681(18) 0.0272(7) Uani d . . . 1 . .
H H59 0.38679 0.255743 0.837902 0.033 Uiso calc U . R 1 . .
C C32 0.2669(3) 0.2902(3) 0.91367(15) 0.0176(6) Uani d . . . 1 . .
H H58 0.29198 0.328862 0.963128 0.021 Uiso calc U . R 1 . .
C C33 0.1248(3) 0.3467(3) 0.88150(14) 0.0170(5) Uani d . . . 1 . .
C C34 0.1253(3) 0.5008(3) 0.87543(14) 0.0175(6) Uani d . . . 1 . .
H H63 0.082427 0.545692 0.913446 0.021 Uiso calc U . R 1 . .
C C35 0.0277(3) 0.5175(3) 0.80362(14) 0.0147(5) Uani d . . . 1 . .
C C36 0.0584(3) 0.6332(3) 0.76147(14) 0.0157(5) Uani d . . . 1 . .
H H66 0.007363 0.613938 0.712873 0.019 Uiso calc U . R 1 . .
H H67 0.159885 0.632619 0.760262 0.019 Uiso calc U . R 1 . .
C C37 0.0217(3) 0.7759(3) 0.78599(13) 0.0132(5) Uani d . . . 1 . .
C C38 -0.1328(3) 0.8012(3) 0.78767(14) 0.0143(5) Uani d . . . 1 . .
H H46 -0.190938 0.75826 0.743791 0.017 Uiso calc U . R 1 . .
C C39 -0.1444(3) 0.9532(3) 0.78576(14) 0.0152(5) Uani d . . . 1 . .
H H73 -0.09325 0.995078 0.831592 0.018 Uiso calc U . R 1 . .
C C40 -0.2958(3) 0.9976(3) 0.77613(15) 0.0171(5) Uani d . . . 1 . .
H H44 -0.348288 0.955574 0.730608 0.021 Uiso calc U . R 1 . .
C C41 -0.3070(3) 1.1498(3) 0.77520(16) 0.0218(6) Uani d . . . 1 . .
H H42 -0.25384 1.192397 0.819044 0.033 Uiso calc U . R 1 . .
H H43 -0.405735 1.174812 0.769984 0.033 Uiso calc U . R 1 . .
H H41 -0.268657 1.17946 0.735992 0.033 Uiso calc U . R 1 . .
C C42 -0.3611(3) 0.9471(3) 0.83520(15) 0.0193(6) Uani d . . . 1 . .
H H78 -0.315873 0.99483 0.880004 0.023 Uiso calc U . R 1 . .
H H45 -0.462112 0.968536 0.826894 0.023 Uiso calc U . R 1 . .
C C43 -0.3451(3) 0.7965(3) 0.84095(15) 0.0179(6) Uani d . . . 1 . .
H H76 -0.400245 0.747989 0.79855 0.021 Uiso calc U . R 1 . .
H H77 -0.382961 0.7705 0.881627 0.021 Uiso calc U . R 1 . .
C C44 -0.1902(3) 0.7560(3) 0.84932(14) 0.0154(5) Uani d . . . 1 . .
H H75 -0.137431 0.806812 0.89231 0.018 Uiso calc U . R 1 . .
C C45 0.0469(3) 0.3841(3) 0.76338(14) 0.0157(5) Uani d . . . 1 . .
C C46 0.2757(3) 0.5514(3) 0.88293(19) 0.0294(7) Uani d . . . 1 . .
H H47 0.274799 0.641686 0.865567 0.035 Uiso calc U . R 1 . .
H H62 0.320222 0.559467 0.932984 0.035 Uiso calc U . R 1 . .
C C47 0.3615(4) 0.4613(4) 0.84379(19) 0.0306(7) Uani d . . . 1 . .
H H49 0.452993 0.505412 0.844102 0.037 Uiso calc U . R 1 . .
H H48 0.312412 0.445312 0.794639 0.037 Uiso calc U . R 1 . .
C C48 0.2503(3) 0.1387(3) 0.91496(15) 0.0207(6) Uani d . . . 1 . .
H H50 0.213313 0.098978 0.867105 0.025 Uiso calc U . R 1 . .
H H51 0.343172 0.099693 0.93141 0.025 Uiso calc U . R 1 . .
C C49 0.1508(3) 0.1047(3) 0.96288(16) 0.0217(6) Uani d . . . 1 . .
H H52 0.118725 0.010393 0.95176 0.026 Uiso calc U . R 1 . .
H H57 0.202236 0.113635 1.011839 0.026 Uiso calc U . R 1 . .
C C50 0.0249(3) 0.1934(3) 0.95601(15) 0.0193(6) Uani d . . . 1 . .
C C51 0.0133(3) 0.3001(3) 0.91912(15) 0.0188(6) Uani d . . . 1 . .
H H53 -0.070133 0.350291 0.916198 0.023 Uiso calc U . R 1 . .
C C52 -0.0860(3) 0.1548(3) 0.99490(17) 0.0240(6) Uani d . . . 1 . .
H H55 -0.163652 0.217563 0.986987 0.036 Uiso calc U . R 1 . .
H H56 -0.046125 0.157664 1.044908 0.036 Uiso calc U . R 1 . .
H H54 -0.120905 0.064082 0.978244 0.036 Uiso calc U . R 1 . .
C C53 -0.1328(3) 0.5117(3) 0.80643(14) 0.0167(5) Uani d . . . 1 . .
H H64 -0.187142 0.530225 0.76007 0.02 Uiso calc U . R 1 . .
H H65 -0.157524 0.419601 0.815394 0.02 Uiso calc U . R 1 . .
C C54 -0.1776(3) 0.6082(3) 0.86107(14) 0.0166(5) Uani d . . . 1 . .
C C55 0.0524(3) 0.8750(3) 0.73253(14) 0.0154(5) Uani d . . . 1 . .
H H74 0.033104 0.823646 0.685809 0.018 Uiso calc U . R 1 . .
C C56 0.2018(3) 0.9257(3) 0.74322(15) 0.0189(6) Uani d . . . 1 . .
C C57 0.2339(4) 1.0337(3) 0.69871(18) 0.0260(7) Uani d . . . 1 . .
H H70 0.203193 1.120089 0.716842 0.039 Uiso calc U . R 1 . .
H H68 0.184219 1.013462 0.650541 0.039 Uiso calc U . R 1 . .
H H69 0.335137 1.037846 0.699838 0.039 Uiso calc U . R 1 . .
C C58 -0.0609(3) 0.9857(3) 0.72958(15) 0.0183(6) Uani d . . . 1 . .
H H72 -0.016438 1.075728 0.740152 0.022 Uiso calc U . R 1 . .
H H71 -0.122652 0.982044 0.68294 0.022 Uiso calc U . R 1 . .
C C59 0.3604(3) -0.1489(3) 0.22576(18) 0.0250(6) Uani d . . . 1 . .
H H90 0.376583 -0.191885 0.181407 0.037 Uiso calc U . R 1 . .
H H91 0.266419 -0.173367 0.232458 0.037 Uiso calc U . R 1 . .
H H79 0.430707 -0.178913 0.26416 0.037 Uiso calc U . R 1 . .
C C60 0.3723(3) 0.0030(3) 0.22457(16) 0.0198(6) Uani d . . . 1 . .
H H96 0.356334 0.04485 0.270337 0.024 Uiso calc U . R 1 . .
C C61 0.5165(3) 0.0474(3) 0.21474(15) 0.0172(6) Uani d . . . 1 . .
H H97 0.531668 0.005174 0.168904 0.021 Uiso calc U . R 1 . .
C C62 0.5288(3) 0.1994(3) 0.21259(14) 0.0150(5) Uani d . . . 1 . .
H H106 0.505686 0.24283 0.256567 0.018 Uiso calc U . R 1 . .
C C63 0.6846(3) 0.2234(3) 0.21376(13) 0.0143(5) Uani d . . . 1 . .
C C64 0.7416(3) 0.3664(3) 0.23686(14) 0.0158(5) Uani d . . . 1 . .
H H103 0.730503 0.386346 0.285779 0.019 Uiso calc U . R 1 . .
H H104 0.843612 0.366307 0.237009 0.019 Uiso calc U . R 1 . .
C C65 0.6789(3) 0.4825(3) 0.19537(13) 0.0147(5) Uani d . . . 1 . .
C C66 0.7189(3) 0.5011(3) 0.12331(14) 0.0154(5) Uani d . . . 1 . .
H H87 0.645849 0.456698 0.085353 0.018 Uiso calc U . R 1 . .
C C67 0.7147(3) 0.6557(3) 0.11826(13) 0.0151(5) Uani d . . . 1 . .
C C68 0.5751(3) 0.7028(3) 0.08140(14) 0.0165(5) Uani d . . . 1 . .
H H108 0.493368 0.653666 0.085041 0.02 Uiso calc U . R 1 . .
C C69 0.5591(3) 0.8096(3) 0.04379(14) 0.0174(6) Uani d . . . 1 . .
C C70 0.4182(3) 0.8487(3) 0.00504(16) 0.0234(6) Uani d . . . 1 . .
H H110 0.346907 0.783387 0.010888 0.035 Uiso calc U . R 1 . .
H H109 0.420822 0.850769 -0.044651 0.035 Uiso calc U . R 1 . .
H H80 0.394824 0.937539 0.023574 0.035 Uiso calc U . R 1 . .
C C71 0.6807(3) 0.8970(3) 0.03679(15) 0.0212(6) Uani d . . . 1 . .
H H81 0.658138 0.99162 0.047316 0.025 Uiso calc U . R 1 . .
H H82 0.694786 0.886821 -0.012075 0.025 Uiso calc U . R 1 . .
C C72 0.8163(3) 0.8632(3) 0.08520(15) 0.0209(6) Uani d . . . 1 . .
H H117 0.815934 0.903748 0.132853 0.025 Uiso calc U . R 1 . .
H H83 0.897086 0.901782 0.068859 0.025 Uiso calc U . R 1 . .
C C73 0.8331(3) 0.7118(3) 0.08731(14) 0.0168(5) Uani d . . . 1 . .
H H116 0.821404 0.672603 0.038003 0.02 Uiso calc U . R 1 . .
C C74 0.9811(3) 0.6769(3) 0.12521(16) 0.0228(6) Uani d . . . 1 . .
H H115 1.012539 0.746935 0.164253 0.027 Uiso calc U . R 1 . .
C C75 0.9824(3) 0.5395(3) 0.15638(17) 0.0247(6) Uani d . . . 1 . .
H H84 1.073378 0.496102 0.155005 0.03 Uiso calc U . R 1 . .
H H111 0.972058 0.552574 0.205748 0.03 Uiso calc U . R 1 . .
C C76 0.8637(3) 0.4499(3) 0.11553(16) 0.0207(6) Uani d . . . 1 . .
H H86 0.874829 0.358776 0.131901 0.025 Uiso calc U . R 1 . .
H H85 0.870028 0.44371 0.065531 0.025 Uiso calc U . R 1 . .
C C77 0.5164(3) 0.4894(3) 0.19432(14) 0.0158(5) Uani d . . . 1 . .
H H88 0.499301 0.469958 0.24084 0.019 Uiso calc U . R 1 . .
H H89 0.485464 0.581808 0.186068 0.019 Uiso calc U . R 1 . .
C C78 0.4278(3) 0.3938(3) 0.13967(15) 0.0167(5) Uani d . . . 1 . .
C C79 0.4235(3) 0.2456(3) 0.15085(14) 0.0157(5) Uani d . . . 1 . .
H H107 0.442178 0.195095 0.107629 0.019 Uiso calc U . R 1 . .
C C80 0.2610(3) 0.0551(3) 0.16641(17) 0.0220(6) Uani d . . . 1 . .
H H93 0.268802 0.006538 0.121433 0.026 Uiso calc U . R 1 . .
H H92 0.166708 0.035197 0.175754 0.026 Uiso calc U . R 1 . .
C C81 0.2742(3) 0.2056(3) 0.15965(16) 0.0207(6) Uani d . . . 1 . .
H H94 0.252402 0.255302 0.2018 0.025 Uiso calc U . R 1 . .
H H95 0.205167 0.230958 0.118824 0.025 Uiso calc U . R 1 . .
C C82 0.6426(3) 0.0143(3) 0.27051(16) 0.0201(6) Uani d . . . 1 . .
H H98 0.679057 -0.075085 0.259241 0.024 Uiso calc U . R 1 . .
H H105 0.616428 0.015966 0.317013 0.024 Uiso calc U . R 1 . .
C C83 0.7539(3) 0.1261(3) 0.26899(15) 0.0170(6) Uani d . . . 1 . .
H H102 0.767138 0.178412 0.315374 0.02 Uiso calc U . R 1 . .
C C84 0.8977(3) 0.0782(3) 0.26064(16) 0.0220(6) Uani d . . . 1 . .
C C85 0.9606(4) -0.0306(3) 0.3046(2) 0.0309(7) Uani d . . . 1 . .
H H100 0.907118 -0.114058 0.28949 0.046 Uiso calc U . R 1 . .
H H101 0.957676 -0.005486 0.353681 0.046 Uiso calc U . R 1 . .
H H99 1.058269 -0.043203 0.29951 0.046 Uiso calc U . R 1 . .
C C86 0.7334(3) 0.6146(3) 0.23631(14) 0.0167(5) Uani d . . . 1 . .
C C87 1.0826(4) 0.6790(4) 0.07450(19) 0.0320(7) Uani d . . . 1 . .
H H112 1.057055 0.606946 0.037472 0.048 Uiso calc U . R 1 . .
H H113 1.178414 0.666053 0.099644 0.048 Uiso calc U . R 1 . .
H H114 1.077352 0.765329 0.053863 0.048 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C8 . 1.430(3) ?
O1 H118 . 0.84 ?
O2 C25 . 1.219(4) ?
O3 C21 . 1.215(4) ?
O4 C29 . 1.339(3) ?
O4 C17 . 1.499(3) ?
O5 C29 . 1.208(3) ?
O6 C45 . 1.208(3) ?
O7 C45 . 1.341(3) ?
O7 C33 . 1.494(3) ?
O8 C54 . 1.219(4) ?
O9 C56 . 1.223(4) ?
O10 C37 . 1.437(3) ?
O10 H119 . 0.84 ?
O11 C78 . 1.211(4) ?
O12 C84 . 1.220(4) ?
O13 C63 . 1.432(3) ?
O13 H120 . 0.84 ?
O14 C86 . 1.340(3) ?
O14 C67 . 1.498(3) ?
O15 C86 . 1.211(3) ?
C1 C2 . 1.538(4) ?
C1 H37 . 0.98 ?
C1 H38 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.544(4) ?
C2 C18 . 1.547(4) ?
C2 H11 . 1.0 ?
C3 C4 . 1.532(4) ?
C3 H12 . 0.99 ?
C3 H13 . 0.99 ?
C4 C5 . 1.539(4) ?
C4 H14 . 0.99 ?
C4 H36 . 0.99 ?
C5 C6 . 1.554(4) ?
C5 C17 . 1.562(4) ?
C5 H35 . 1.0 ?
C6 C7 . 1.523(4) ?
C6 C29 . 1.533(4) ?
C6 C20 . 1.570(4) ?
C7 C8 . 1.532(4) ?
C7 H16 . 0.99 ?
C7 H17 . 0.99 ?
C8 C9 . 1.532(4) ?
C8 C24 . 1.566(4) ?
C9 C22 . 1.524(4) ?
C9 C10 . 1.532(4) ?
C9 H31 . 1.0 ?
C10 C11 . 1.522(4) ?
C10 C23 . 1.535(4) ?
C10 H30 . 1.0 ?
C11 C12 . 1.521(5) ?
C11 C27 . 1.538(5) ?
C11 H23 . 1.0 ?
C12 H2 . 0.98 ?
C12 H24 . 0.98 ?
C12 H25 . 0.98 ?
C13 C14 . 1.504(5) ?
C13 C19 . 1.516(5) ?
C13 H3 . 0.99 ?
C13 H4 . 0.99 ?
C14 C16 . 1.338(4) ?
C14 C15 . 1.505(5) ?
C15 H5 . 0.98 ?
C15 H6 . 0.98 ?
C15 H7 . 0.98 ?
C16 C17 . 1.501(4) ?
C16 H8 . 0.95 ?
C17 C18 . 1.530(4) ?
C18 C19 . 1.529(4) ?
C18 H39 . 1.0 ?
C19 H10 . 0.99 ?
C19 H9 . 0.99 ?
C20 C21 . 1.523(4) ?
C20 H33 . 0.99 ?
C20 H34 . 0.99 ?
C21 C22 . 1.510(4) ?
C22 C28 . 1.547(4) ?
C22 H32 . 1.0 ?
C23 C24 . 1.563(4) ?
C23 H15 . 0.99 ?
C23 H22 . 0.99 ?
C24 C25 . 1.512(4) ?
C24 H18 . 1.0 ?
C25 C26 . 1.508(4) ?
C26 H19 . 0.98 ?
C26 H20 . 0.98 ?
C26 H21 . 0.98 ?
C27 C28 . 1.536(5) ?
C27 H29 . 0.99 ?
C27 H28 . 0.99 ?
C28 H27 . 0.99 ?
C28 H26 . 0.99 ?
C30 C31 . 1.518(5) ?
C30 H40 . 0.98 ?
C30 H60 . 0.98 ?
C30 H61 . 0.98 ?
C31 C32 . 1.535(4) ?
C31 C47 . 1.544(5) ?
C31 H59 . 1.0 ?
C32 C48 . 1.530(4) ?
C32 C33 . 1.532(4) ?
C32 H58 . 1.0 ?
C33 C51 . 1.512(4) ?
C33 C34 . 1.558(4) ?
C34 C46 . 1.521(4) ?
C34 C35 . 1.559(4) ?
C34 H63 . 1.0 ?
C35 C45 . 1.531(4) ?
C35 C36 . 1.534(4) ?
C35 C53 . 1.571(4) ?
C36 C37 . 1.540(4) ?
C36 H66 . 0.99 ?
C36 H67 . 0.99 ?
C37 C38 . 1.529(4) ?
C37 C55 . 1.564(4) ?
C38 C44 . 1.520(4) ?
C38 C39 . 1.531(4) ?
C38 H46 . 1.0 ?
C39 C40 . 1.519(4) ?
C39 C58 . 1.538(4) ?
C39 H73 . 1.0 ?
C40 C41 . 1.531(4) ?
C40 C42 . 1.537(4) ?
C40 H44 . 1.0 ?
C41 H42 . 0.98 ?
C41 H43 . 0.98 ?
C41 H41 . 0.98 ?
C42 C43 . 1.529(4) ?
C42 H78 . 0.99 ?
C42 H45 . 0.99 ?
C43 C44 . 1.541(4) ?
C43 H76 . 0.99 ?
C43 H77 . 0.99 ?
C44 C54 . 1.518(4) ?
C44 H75 . 1.0 ?
C46 C47 . 1.498(5) ?
C46 H47 . 0.99 ?
C46 H62 . 0.99 ?
C47 H49 . 0.99 ?
C47 H48 . 0.99 ?
C48 C49 . 1.524(4) ?
C48 H50 . 0.99 ?
C48 H51 . 0.99 ?
C49 C50 . 1.505(4) ?
C49 H52 . 0.99 ?
C49 H57 . 0.99 ?
C50 C51 . 1.329(4) ?
C50 C52 . 1.499(4) ?
C51 H53 . 0.95 ?
C52 H55 . 0.98 ?
C52 H56 . 0.98 ?
C52 H54 . 0.98 ?
C53 C54 . 1.515(4) ?
C53 H64 . 0.99 ?
C53 H65 . 0.99 ?
C55 C56 . 1.507(4) ?
C55 C58 . 1.562(4) ?
C55 H74 . 1.0 ?
C56 C57 . 1.508(4) ?
C57 H70 . 0.98 ?
C57 H68 . 0.98 ?
C57 H69 . 0.98 ?
C58 H72 . 0.99 ?
C58 H71 . 0.99 ?
C59 C60 . 1.530(4) ?
C59 H90 . 0.98 ?
C59 H91 . 0.98 ?
C59 H79 . 0.98 ?
C60 C61 . 1.519(4) ?
C60 C80 . 1.537(4) ?
C60 H96 . 1.0 ?
C61 C82 . 1.532(4) ?
C61 C62 . 1.533(4) ?
C61 H97 . 1.0 ?
C62 C63 . 1.527(4) ?
C62 C79 . 1.528(4) ?
C62 H106 . 1.0 ?
C63 C64 . 1.539(4) ?
C63 C83 . 1.568(4) ?
C64 C65 . 1.531(4) ?
C64 H103 . 0.99 ?
C64 H104 . 0.99 ?
C65 C86 . 1.533(4) ?
C65 C66 . 1.557(4) ?
C65 C77 . 1.576(4) ?
C66 C76 . 1.530(4) ?
C66 C67 . 1.561(4) ?
C66 H87 . 1.0 ?
C67 C68 . 1.504(4) ?
C67 C73 . 1.523(4) ?
C68 C69 . 1.338(4) ?
C68 H108 . 0.95 ?
C69 C70 . 1.501(4) ?
C69 C71 . 1.502(4) ?
C70 H110 . 0.98 ?
C70 H109 . 0.98 ?
C70 H80 . 0.98 ?
C71 C72 . 1.524(4) ?
C71 H81 . 0.99 ?
C71 H82 . 0.99 ?
C72 C73 . 1.531(4) ?
C72 H117 . 0.99 ?
C72 H83 . 0.99 ?
C73 C74 . 1.541(4) ?
C73 H116 . 1.0 ?
C74 C87 . 1.528(4) ?
C74 C75 . 1.546(4) ?
C74 H115 . 1.0 ?
C75 C76 . 1.520(4) ?
C75 H84 . 0.99 ?
C75 H111 . 0.99 ?
C76 H86 . 0.99 ?
C76 H85 . 0.99 ?
C77 C78 . 1.514(4) ?
C77 H88 . 0.99 ?
C77 H89 . 0.99 ?
C78 C79 . 1.521(4) ?
C79 C81 . 1.547(4) ?
C79 H107 . 1.0 ?
C80 C81 . 1.532(4) ?
C80 H93 . 0.99 ?
C80 H92 . 0.99 ?
C81 H94 . 0.99 ?
C81 H95 . 0.99 ?
C82 C83 . 1.561(4) ?
C82 H98 . 0.99 ?
C82 H105 . 0.99 ?
C83 C84 . 1.512(4) ?
C83 H102 . 1.0 ?
C84 C85 . 1.500(4) ?
C85 H100 . 0.98 ?
C85 H101 . 0.98 ?
C85 H99 . 0.98 ?
C87 H112 . 0.98 ?
C87 H113 . 0.98 ?
C87 H114 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 O1 H118 . . 109.5 ?
C29 O4 C17 . . 111.7(2) ?
C45 O7 C33 . . 111.9(2) ?
C37 O10 H119 . . 109.5 ?
C63 O13 H120 . . 109.5 ?
C86 O14 C67 . . 111.8(2) ?
C2 C1 H37 . . 109.5 ?
C2 C1 H38 . . 109.5 ?
H37 C1 H38 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H37 C1 H1 . . 109.5 ?
H38 C1 H1 . . 109.5 ?
C1 C2 C3 . . 110.0(3) ?
C1 C2 C18 . . 109.6(3) ?
C3 C2 C18 . . 111.6(2) ?
C1 C2 H11 . . 108.5 ?
C3 C2 H11 . . 108.5 ?
C18 C2 H11 . . 108.5 ?
C4 C3 C2 . . 111.1(2) ?
C4 C3 H12 . . 109.4 ?
C2 C3 H12 . . 109.4 ?
C4 C3 H13 . . 109.4 ?
C2 C3 H13 . . 109.4 ?
H12 C3 H13 . . 108.0 ?
C3 C4 C5 . . 112.0(2) ?
C3 C4 H14 . . 109.2 ?
C5 C4 H14 . . 109.2 ?
C3 C4 H36 . . 109.2 ?
C5 C4 H36 . . 109.2 ?
H14 C4 H36 . . 107.9 ?
C4 C5 C6 . . 114.1(2) ?
C4 C5 C17 . . 109.8(2) ?
C6 C5 C17 . . 104.0(2) ?
C4 C5 H35 . . 109.6 ?
C6 C5 H35 . . 109.6 ?
C17 C5 H35 . . 109.6 ?
C7 C6 C29 . . 108.5(2) ?
C7 C6 C5 . . 118.9(2) ?
C29 C6 C5 . . 101.4(2) ?
C7 C6 C20 . . 110.1(2) ?
C29 C6 C20 . . 102.1(2) ?
C5 C6 C20 . . 113.9(2) ?
C6 C7 C8 . . 119.6(2) ?
C6 C7 H16 . . 107.4 ?
C8 C7 H16 . . 107.4 ?
C6 C7 H17 . . 107.4 ?
C8 C7 H17 . . 107.4 ?
H16 C7 H17 . . 106.9 ?
O1 C8 C7 . . 113.0(2) ?
O1 C8 C9 . . 105.1(2) ?
C7 C8 C9 . . 115.5(2) ?
O1 C8 C24 . . 112.0(2) ?
C7 C8 C24 . . 108.8(2) ?
C9 C8 C24 . . 101.9(2) ?
C22 C9 C10 . . 109.8(2) ?
C22 C9 C8 . . 117.2(2) ?
C10 C9 C8 . . 103.6(2) ?
C22 C9 H31 . . 108.6 ?
C10 C9 H31 . . 108.6 ?
C8 C9 H31 . . 108.6 ?
C11 C10 C9 . . 111.1(2) ?
C11 C10 C23 . . 117.0(3) ?
C9 C10 C23 . . 103.7(2) ?
C11 C10 H30 . . 108.2 ?
C9 C10 H30 . . 108.2 ?
C23 C10 H30 . . 108.2 ?
C12 C11 C10 . . 112.1(3) ?
C12 C11 C27 . . 111.2(3) ?
C10 C11 C27 . . 108.6(3) ?
C12 C11 H23 . . 108.3 ?
C10 C11 H23 . . 108.3 ?
C27 C11 H23 . . 108.3 ?
C11 C12 H2 . . 109.5 ?
C11 C12 H24 . . 109.5 ?
H2 C12 H24 . . 109.5 ?
C11 C12 H25 . . 109.5 ?
H2 C12 H25 . . 109.5 ?
H24 C12 H25 . . 109.5 ?
C14 C13 C19 . . 112.2(2) ?
C14 C13 H3 . . 109.2 ?
C19 C13 H3 . . 109.2 ?
C14 C13 H4 . . 109.2 ?
C19 C13 H4 . . 109.2 ?
H3 C13 H4 . . 107.9 ?
C16 C14 C13 . . 122.3(3) ?
C16 C14 C15 . . 121.4(3) ?
C13 C14 C15 . . 116.3(3) ?
C14 C15 H5 . . 109.5 ?
C14 C15 H6 . . 109.5 ?
H5 C15 H6 . . 109.5 ?
C14 C15 H7 . . 109.5 ?
H5 C15 H7 . . 109.5 ?
H6 C15 H7 . . 109.5 ?
C14 C16 C17 . . 124.1(3) ?
C14 C16 H8 . . 118.0 ?
C17 C16 H8 . . 118.0 ?
O4 C17 C16 . . 107.5(2) ?
O4 C17 C18 . . 105.3(2) ?
C16 C17 C18 . . 111.7(2) ?
O4 C17 C5 . . 103.5(2) ?
C16 C17 C5 . . 114.1(2) ?
C18 C17 C5 . . 113.8(2) ?
C19 C18 C17 . . 109.4(2) ?
C19 C18 C2 . . 111.8(3) ?
C17 C18 C2 . . 113.4(2) ?
C19 C18 H39 . . 107.3 ?
C17 C18 H39 . . 107.3 ?
C2 C18 H39 . . 107.3 ?
C13 C19 C18 . . 111.7(3) ?
C13 C19 H10 . . 109.3 ?
C18 C19 H10 . . 109.3 ?
C13 C19 H9 . . 109.3 ?
C18 C19 H9 . . 109.3 ?
H10 C19 H9 . . 107.9 ?
C21 C20 C6 . . 114.1(2) ?
C21 C20 H33 . . 108.7 ?
C6 C20 H33 . . 108.7 ?
C21 C20 H34 . . 108.7 ?
C6 C20 H34 . . 108.7 ?
H33 C20 H34 . . 107.6 ?
O3 C21 C22 . . 120.4(3) ?
O3 C21 C20 . . 120.0(3) ?
C22 C21 C20 . . 119.6(2) ?
C21 C22 C9 . . 115.9(2) ?
C21 C22 C28 . . 110.1(2) ?
C9 C22 C28 . . 107.9(2) ?
C21 C22 H32 . . 107.6 ?
C9 C22 H32 . . 107.6 ?
C28 C22 H32 . . 107.6 ?
C10 C23 C24 . . 104.5(2) ?
C10 C23 H15 . . 110.9 ?
C24 C23 H15 . . 110.9 ?
C10 C23 H22 . . 110.9 ?
C24 C23 H22 . . 110.9 ?
H15 C23 H22 . . 108.9 ?
C25 C24 C23 . . 116.8(2) ?
C25 C24 C8 . . 114.4(2) ?
C23 C24 C8 . . 107.0(2) ?
C25 C24 H18 . . 105.9 ?
C23 C24 H18 . . 105.9 ?
C8 C24 H18 . . 105.9 ?
O2 C25 C26 . . 120.2(3) ?
O2 C25 C24 . . 121.9(3) ?
C26 C25 C24 . . 117.9(3) ?
C25 C26 H19 . . 109.5 ?
C25 C26 H20 . . 109.5 ?
H19 C26 H20 . . 109.5 ?
C25 C26 H21 . . 109.5 ?
H19 C26 H21 . . 109.5 ?
H20 C26 H21 . . 109.5 ?
C28 C27 C11 . . 113.5(3) ?
C28 C27 H29 . . 108.9 ?
C11 C27 H29 . . 108.9 ?
C28 C27 H28 . . 108.9 ?
C11 C27 H28 . . 108.9 ?
H29 C27 H28 . . 107.7 ?
C27 C28 C22 . . 111.1(3) ?
C27 C28 H27 . . 109.4 ?
C22 C28 H27 . . 109.4 ?
C27 C28 H26 . . 109.4 ?
C22 C28 H26 . . 109.4 ?
H27 C28 H26 . . 108.0 ?
O5 C29 O4 . . 121.0(3) ?
O5 C29 C6 . . 127.9(3) ?
O4 C29 C6 . . 111.1(2) ?
C31 C30 H40 . . 109.5 ?
C31 C30 H60 . . 109.5 ?
H40 C30 H60 . . 109.5 ?
C31 C30 H61 . . 109.5 ?
H40 C30 H61 . . 109.5 ?
H60 C30 H61 . . 109.5 ?
C30 C31 C32 . . 110.0(3) ?
C30 C31 C47 . . 113.2(3) ?
C32 C31 C47 . . 111.6(3) ?
C30 C31 H59 . . 107.2 ?
C32 C31 H59 . . 107.2 ?
C47 C31 H59 . . 107.2 ?
C48 C32 C33 . . 108.5(2) ?
C48 C32 C31 . . 111.5(2) ?
C33 C32 C31 . . 113.7(2) ?
C48 C32 H58 . . 107.6 ?
C33 C32 H58 . . 107.6 ?
C31 C32 H58 . . 107.6 ?
O7 C33 C51 . . 109.1(2) ?
O7 C33 C32 . . 106.4(2) ?
C51 C33 C32 . . 109.6(2) ?
O7 C33 C34 . . 103.5(2) ?
C51 C33 C34 . . 113.1(2) ?
C32 C33 C34 . . 114.6(2) ?
C46 C34 C33 . . 109.4(2) ?
C46 C34 C35 . . 115.9(3) ?
C33 C34 C35 . . 103.6(2) ?
C46 C34 H63 . . 109.2 ?
C33 C34 H63 . . 109.2 ?
C35 C34 H63 . . 109.2 ?
C45 C35 C36 . . 109.5(2) ?
C45 C35 C34 . . 101.6(2) ?
C36 C35 C34 . . 118.4(2) ?
C45 C35 C53 . . 101.9(2) ?
C36 C35 C53 . . 110.2(2) ?
C34 C35 C53 . . 113.5(2) ?
C35 C36 C37 . . 118.3(2) ?
C35 C36 H66 . . 107.7 ?
C37 C36 H66 . . 107.7 ?
C35 C36 H67 . . 107.7 ?
C37 C36 H67 . . 107.7 ?
H66 C36 H67 . . 107.1 ?
O10 C37 C38 . . 105.0(2) ?
O10 C37 C36 . . 111.8(2) ?
C38 C37 C36 . . 116.4(2) ?
O10 C37 C55 . . 111.8(2) ?
C38 C37 C55 . . 102.3(2) ?
C36 C37 C55 . . 109.2(2) ?
C44 C38 C37 . . 117.9(2) ?
C44 C38 C39 . . 109.8(2) ?
C37 C38 C39 . . 103.5(2) ?
C44 C38 H46 . . 108.4 ?
C37 C38 H46 . . 108.4 ?
C39 C38 H46 . . 108.4 ?
C40 C39 C38 . . 111.8(2) ?
C40 C39 C58 . . 117.5(2) ?
C38 C39 C58 . . 103.5(2) ?
C40 C39 H73 . . 107.8 ?
C38 C39 H73 . . 107.8 ?
C58 C39 H73 . . 107.8 ?
C39 C40 C41 . . 111.7(2) ?
C39 C40 C42 . . 108.6(2) ?
C41 C40 C42 . . 110.7(2) ?
C39 C40 H44 . . 108.6 ?
C41 C40 H44 . . 108.6 ?
C42 C40 H44 . . 108.6 ?
C40 C41 H42 . . 109.5 ?
C40 C41 H43 . . 109.5 ?
H42 C41 H43 . . 109.5 ?
C40 C41 H41 . . 109.5 ?
H42 C41 H41 . . 109.5 ?
H43 C41 H41 . . 109.5 ?
C43 C42 C40 . . 112.7(2) ?
C43 C42 H78 . . 109.0 ?
C40 C42 H78 . . 109.0 ?
C43 C42 H45 . . 109.0 ?
C40 C42 H45 . . 109.0 ?
H78 C42 H45 . . 107.8 ?
C42 C43 C44 . . 111.3(2) ?
C42 C43 H76 . . 109.4 ?
C44 C43 H76 . . 109.4 ?
C42 C43 H77 . . 109.4 ?
C44 C43 H77 . . 109.4 ?
H76 C43 H77 . . 108.0 ?
C54 C44 C38 . . 116.2(2) ?
C54 C44 C43 . . 109.6(2) ?
C38 C44 C43 . . 108.5(2) ?
C54 C44 H75 . . 107.4 ?
C38 C44 H75 . . 107.4 ?
C43 C44 H75 . . 107.4 ?
O6 C45 O7 . . 121.7(2) ?
O6 C45 C35 . . 127.4(2) ?
O7 C45 C35 . . 110.9(2) ?
C47 C46 C34 . . 112.7(3) ?
C47 C46 H47 . . 109.1 ?
C34 C46 H47 . . 109.1 ?
C47 C46 H62 . . 109.1 ?
C34 C46 H62 . . 109.1 ?
H47 C46 H62 . . 107.8 ?
C46 C47 C31 . . 111.1(3) ?
C46 C47 H49 . . 109.4 ?
C31 C47 H49 . . 109.4 ?
C46 C47 H48 . . 109.4 ?
C31 C47 H48 . . 109.4 ?
H49 C47 H48 . . 108.0 ?
C49 C48 C32 . . 111.0(2) ?
C49 C48 H50 . . 109.4 ?
C32 C48 H50 . . 109.4 ?
C49 C48 H51 . . 109.4 ?
C32 C48 H51 . . 109.4 ?
H50 C48 H51 . . 108.0 ?
C50 C49 C48 . . 112.6(2) ?
C50 C49 H52 . . 109.1 ?
C48 C49 H52 . . 109.1 ?
C50 C49 H57 . . 109.1 ?
C48 C49 H57 . . 109.1 ?
H52 C49 H57 . . 107.8 ?
C51 C50 C52 . . 122.0(3) ?
C51 C50 C49 . . 122.6(3) ?
C52 C50 C49 . . 115.4(3) ?
C50 C51 C33 . . 124.1(3) ?
C50 C51 H53 . . 118.0 ?
C33 C51 H53 . . 118.0 ?
C50 C52 H55 . . 109.5 ?
C50 C52 H56 . . 109.5 ?
H55 C52 H56 . . 109.5 ?
C50 C52 H54 . . 109.5 ?
H55 C52 H54 . . 109.5 ?
H56 C52 H54 . . 109.5 ?
C54 C53 C35 . . 115.1(2) ?
C54 C53 H64 . . 108.5 ?
C35 C53 H64 . . 108.5 ?
C54 C53 H65 . . 108.5 ?
C35 C53 H65 . . 108.5 ?
H64 C53 H65 . . 107.5 ?
O8 C54 C53 . . 120.1(3) ?
O8 C54 C44 . . 120.0(3) ?
C53 C54 C44 . . 119.9(2) ?
C56 C55 C58 . . 115.2(2) ?
C56 C55 C37 . . 115.6(2) ?
C58 C55 C37 . . 106.9(2) ?
C56 C55 H74 . . 106.1 ?
C58 C55 H74 . . 106.1 ?
C37 C55 H74 . . 106.1 ?
O9 C56 C55 . . 122.0(3) ?
O9 C56 C57 . . 120.1(3) ?
C55 C56 C57 . . 117.8(3) ?
C56 C57 H70 . . 109.5 ?
C56 C57 H68 . . 109.5 ?
H70 C57 H68 . . 109.5 ?
C56 C57 H69 . . 109.5 ?
H70 C57 H69 . . 109.5 ?
H68 C57 H69 . . 109.5 ?
C39 C58 C55 . . 104.4(2) ?
C39 C58 H72 . . 110.9 ?
C55 C58 H72 . . 110.9 ?
C39 C58 H71 . . 110.9 ?
C55 C58 H71 . . 110.9 ?
H72 C58 H71 . . 108.9 ?
C60 C59 H90 . . 109.5 ?
C60 C59 H91 . . 109.5 ?
H90 C59 H91 . . 109.5 ?
C60 C59 H79 . . 109.5 ?
H90 C59 H79 . . 109.5 ?
H91 C59 H79 . . 109.5 ?
C61 C60 C59 . . 112.0(2) ?
C61 C60 C80 . . 108.8(2) ?
C59 C60 C80 . . 111.3(3) ?
C61 C60 H96 . . 108.2 ?
C59 C60 H96 . . 108.2 ?
C80 C60 H96 . . 108.2 ?
C60 C61 C82 . . 117.3(2) ?
C60 C61 C62 . . 112.4(2) ?
C82 C61 C62 . . 103.6(2) ?
C60 C61 H97 . . 107.7 ?
C82 C61 H97 . . 107.7 ?
C62 C61 H97 . . 107.7 ?
C63 C62 C79 . . 117.8(2) ?
C63 C62 C61 . . 103.6(2) ?
C79 C62 C61 . . 109.9(2) ?
C63 C62 H106 . . 108.4 ?
C79 C62 H106 . . 108.4 ?
C61 C62 H106 . . 108.4 ?
O13 C63 C62 . . 105.5(2) ?
O13 C63 C64 . . 112.1(2) ?
C62 C63 C64 . . 116.3(2) ?
O13 C63 C83 . . 111.7(2) ?
C62 C63 C83 . . 101.5(2) ?
C64 C63 C83 . . 109.2(2) ?
C65 C64 C63 . . 119.3(2) ?
C65 C64 H103 . . 107.5 ?
C63 C64 H103 . . 107.5 ?
C65 C64 H104 . . 107.5 ?
C63 C64 H104 . . 107.5 ?
H103 C64 H104 . . 107.0 ?
C64 C65 C86 . . 108.8(2) ?
C64 C65 C66 . . 119.0(2) ?
C86 C65 C66 . . 101.3(2) ?
C64 C65 C77 . . 109.9(2) ?
C86 C65 C77 . . 102.2(2) ?
C66 C65 C77 . . 113.7(2) ?
C76 C66 C65 . . 114.9(2) ?
C76 C66 C67 . . 109.7(2) ?
C65 C66 C67 . . 103.6(2) ?
C76 C66 H87 . . 109.5 ?
C65 C66 H87 . . 109.5 ?
C67 C66 H87 . . 109.5 ?
O14 C67 C68 . . 109.0(2) ?
O14 C67 C73 . . 106.0(2) ?
C68 C67 C73 . . 110.5(2) ?
O14 C67 C66 . . 103.58(19) ?
C68 C67 C66 . . 113.1(2) ?
C73 C67 C66 . . 114.1(2) ?
C69 C68 C67 . . 124.0(3) ?
C69 C68 H108 . . 118.0 ?
C67 C68 H108 . . 118.0 ?
C68 C69 C70 . . 122.0(3) ?
C68 C69 C71 . . 122.3(3) ?
C70 C69 C71 . . 115.7(2) ?
C69 C70 H110 . . 109.5 ?
C69 C70 H109 . . 109.5 ?
H110 C70 H109 . . 109.5 ?
C69 C70 H80 . . 109.5 ?
H110 C70 H80 . . 109.5 ?
H109 C70 H80 . . 109.5 ?
C69 C71 C72 . . 112.7(2) ?
C69 C71 H81 . . 109.1 ?
C72 C71 H81 . . 109.1 ?
C69 C71 H82 . . 109.1 ?
C72 C71 H82 . . 109.1 ?
H81 C71 H82 . . 107.8 ?
C71 C72 C73 . . 111.2(2) ?
C71 C72 H117 . . 109.4 ?
C73 C72 H117 . . 109.4 ?
C71 C72 H83 . . 109.4 ?
C73 C72 H83 . . 109.4 ?
H117 C72 H83 . . 108.0 ?
C67 C73 C72 . . 108.7(2) ?
C67 C73 C74 . . 114.2(2) ?
C72 C73 C74 . . 111.2(2) ?
C67 C73 H116 . . 107.5 ?
C72 C73 H116 . . 107.5 ?
C74 C73 H116 . . 107.5 ?
C87 C74 C73 . . 109.3(3) ?
C87 C74 C75 . . 110.7(3) ?
C73 C74 C75 . . 111.7(2) ?
C87 C74 H115 . . 108.3 ?
C73 C74 H115 . . 108.3 ?
C75 C74 H115 . . 108.3 ?
C76 C75 C74 . . 110.6(2) ?
C76 C75 H84 . . 109.5 ?
C74 C75 H84 . . 109.5 ?
C76 C75 H111 . . 109.5 ?
C74 C75 H111 . . 109.5 ?
H84 C75 H111 . . 108.1 ?
C75 C76 C66 . . 112.7(2) ?
C75 C76 H86 . . 109.1 ?
C66 C76 H86 . . 109.1 ?
C75 C76 H85 . . 109.1 ?
C66 C76 H85 . . 109.1 ?
H86 C76 H85 . . 107.8 ?
C78 C77 C65 . . 114.4(2) ?
C78 C77 H88 . . 108.7 ?
C65 C77 H88 . . 108.7 ?
C78 C77 H89 . . 108.7 ?
C65 C77 H89 . . 108.7 ?
H88 C77 H89 . . 107.6 ?
O11 C78 C77 . . 120.1(3) ?
O11 C78 C79 . . 120.0(3) ?
C77 C78 C79 . . 119.9(2) ?
C78 C79 C62 . . 116.2(2) ?
C78 C79 C81 . . 109.2(2) ?
C62 C79 C81 . . 108.4(2) ?
C78 C79 H107 . . 107.6 ?
C62 C79 H107 . . 107.6 ?
C81 C79 H107 . . 107.6 ?
C81 C80 C60 . . 113.5(2) ?
C81 C80 H93 . . 108.9 ?
C60 C80 H93 . . 108.9 ?
C81 C80 H92 . . 108.9 ?
C60 C80 H92 . . 108.9 ?
H93 C80 H92 . . 107.7 ?
C80 C81 C79 . . 111.6(2) ?
C80 C81 H94 . . 109.3 ?
C79 C81 H94 . . 109.3 ?
C80 C81 H95 . . 109.3 ?
C79 C81 H95 . . 109.3 ?
H94 C81 H95 . . 108.0 ?
C61 C82 C83 . . 104.7(2) ?
C61 C82 H98 . . 110.8 ?
C83 C82 H98 . . 110.8 ?
C61 C82 H105 . . 110.8 ?
C83 C82 H105 . . 110.8 ?
H98 C82 H105 . . 108.9 ?
C84 C83 C82 . . 115.8(2) ?
C84 C83 C63 . . 114.8(2) ?
C82 C83 C63 . . 106.9(2) ?
C84 C83 H102 . . 106.2 ?
C82 C83 H102 . . 106.2 ?
C63 C83 H102 . . 106.2 ?
O12 C84 C85 . . 120.7(3) ?
O12 C84 C83 . . 121.8(3) ?
C85 C84 C83 . . 117.5(3) ?
C84 C85 H100 . . 109.5 ?
C84 C85 H101 . . 109.5 ?
H100 C85 H101 . . 109.5 ?
C84 C85 H99 . . 109.5 ?
H100 C85 H99 . . 109.5 ?
H101 C85 H99 . . 109.5 ?
O15 C86 O14 . . 121.3(2) ?
O15 C86 C65 . . 127.8(2) ?
O14 C86 C65 . . 110.8(2) ?
C74 C87 H112 . . 109.5 ?
C74 C87 H113 . . 109.5 ?
H112 C87 H113 . . 109.5 ?
C74 C87 H114 . . 109.5 ?
H112 C87 H114 . . 109.5 ?
H113 C87 H114 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . -98.7(3) ?
C18 C2 C3 C4 . . . . 23.2(3) ?
C2 C3 C4 C5 . . . . -66.0(3) ?
C3 C4 C5 C6 . . . . -72.4(3) ?
C3 C4 C5 C17 . . . . 43.9(3) ?
C4 C5 C6 C7 . . . . -27.4(4) ?
C17 C5 C6 C7 . . . . -146.9(2) ?
C4 C5 C6 C29 . . . . 91.4(3) ?
C17 C5 C6 C29 . . . . -28.2(3) ?
C4 C5 C6 C20 . . . . -159.8(2) ?
C17 C5 C6 C20 . . . . 80.7(3) ?
C29 C6 C7 C8 . . . . 168.2(2) ?
C5 C6 C7 C8 . . . . -76.8(3) ?
C20 C6 C7 C8 . . . . 57.2(3) ?
C6 C7 C8 O1 . . . . 59.8(3) ?
C6 C7 C8 C9 . . . . -61.3(3) ?
C6 C7 C8 C24 . . . . -175.1(2) ?
O1 C8 C9 C22 . . . . -44.6(3) ?
C7 C8 C9 C22 . . . . 80.6(3) ?
C24 C8 C9 C22 . . . . -161.6(2) ?
O1 C8 C9 C10 . . . . 76.5(3) ?
C7 C8 C9 C10 . . . . -158.3(2) ?
C24 C8 C9 C10 . . . . -40.5(3) ?
C22 C9 C10 C11 . . . . -63.6(3) ?
C8 C9 C10 C11 . . . . 170.4(2) ?
C22 C9 C10 C23 . . . . 169.8(2) ?
C8 C9 C10 C23 . . . . 43.9(3) ?
C9 C10 C11 C12 . . . . -179.7(3) ?
C23 C10 C11 C12 . . . . -60.9(4) ?
C9 C10 C11 C27 . . . . 56.9(3) ?
C23 C10 C11 C27 . . . . 175.8(3) ?
C19 C13 C14 C16 . . . . -15.0(4) ?
C19 C13 C14 C15 . . . . 164.8(3) ?
C13 C14 C16 C17 . . . . 1.4(5) ?
C15 C14 C16 C17 . . . . -178.4(3) ?
C29 O4 C17 C16 . . . . 111.1(3) ?
C29 O4 C17 C18 . . . . -129.7(2) ?
C29 O4 C17 C5 . . . . -10.0(3) ?
C14 C16 C17 O4 . . . . 97.2(3) ?
C14 C16 C17 C18 . . . . -17.9(4) ?
C14 C16 C17 C5 . . . . -148.7(3) ?
C4 C5 C17 O4 . . . . -98.4(2) ?
C6 C5 C17 O4 . . . . 24.0(3) ?
C4 C5 C17 C16 . . . . 145.1(2) ?
C6 C5 C17 C16 . . . . -92.4(3) ?
C4 C5 C17 C18 . . . . 15.4(3) ?
C6 C5 C17 C18 . . . . 137.8(2) ?
O4 C17 C18 C19 . . . . -69.8(3) ?
C16 C17 C18 C19 . . . . 46.5(3) ?
C5 C17 C18 C19 . . . . 177.5(2) ?
O4 C17 C18 C2 . . . . 55.7(3) ?
C16 C17 C18 C2 . . . . 172.1(2) ?
C5 C17 C18 C2 . . . . -57.0(3) ?
C1 C2 C18 C19 . . . . -78.6(3) ?
C3 C2 C18 C19 . . . . 159.3(2) ?
C1 C2 C18 C17 . . . . 157.2(2) ?
C3 C2 C18 C17 . . . . 35.1(3) ?
C14 C13 C19 C18 . . . . 45.1(4) ?
C17 C18 C19 C13 . . . . -62.0(3) ?
C2 C18 C19 C13 . . . . 171.6(2) ?
C7 C6 C20 C21 . . . . -80.3(3) ?
C29 C6 C20 C21 . . . . 164.6(2) ?
C5 C6 C20 C21 . . . . 56.2(3) ?
C6 C20 C21 O3 . . . . -102.2(3) ?
C6 C20 C21 C22 . . . . 78.4(3) ?
O3 C21 C22 C9 . . . . 166.7(3) ?
C20 C21 C22 C9 . . . . -14.0(4) ?
O3 C21 C22 C28 . . . . -70.5(4) ?
C20 C21 C22 C28 . . . . 108.8(3) ?
C10 C9 C22 C21 . . . . -174.6(2) ?
C8 C9 C22 C21 . . . . -56.9(3) ?
C10 C9 C22 C28 . . . . 61.4(3) ?
C8 C9 C22 C28 . . . . 179.2(2) ?
C11 C10 C23 C24 . . . . -151.2(3) ?
C9 C10 C23 C24 . . . . -28.4(3) ?
C10 C23 C24 C25 . . . . -126.3(3) ?
C10 C23 C24 C8 . . . . 3.4(3) ?
O1 C8 C24 C25 . . . . 41.9(3) ?
C7 C8 C24 C25 . . . . -83.8(3) ?
C9 C8 C24 C25 . . . . 153.8(2) ?
O1 C8 C24 C23 . . . . -89.2(3) ?
C7 C8 C24 C23 . . . . 145.2(2) ?
C9 C8 C24 C23 . . . . 22.7(3) ?
C23 C24 C25 O2 . . . . 138.6(3) ?
C8 C24 C25 O2 . . . . 12.5(4) ?
C23 C24 C25 C26 . . . . -44.2(4) ?
C8 C24 C25 C26 . . . . -170.4(3) ?
C12 C11 C27 C28 . . . . -176.5(3) ?
C10 C11 C27 C28 . . . . -52.7(3) ?
C11 C27 C28 C22 . . . . 53.9(4) ?
C21 C22 C28 C27 . . . . 176.0(3) ?
C9 C22 C28 C27 . . . . -56.6(3) ?
C17 O4 C29 O5 . . . . 173.8(3) ?
C17 O4 C29 C6 . . . . -9.0(3) ?
C7 C6 C29 O5 . . . . -33.2(4) ?
C5 C6 C29 O5 . . . . -159.1(3) ?
C20 C6 C29 O5 . . . . 83.1(3) ?
C7 C6 C29 O4 . . . . 149.8(2) ?
C5 C6 C29 O4 . . . . 23.9(3) ?
C20 C6 C29 O4 . . . . -93.9(3) ?
C30 C31 C32 C48 . . . . -81.0(3) ?
C47 C31 C32 C48 . . . . 152.5(3) ?
C30 C31 C32 C33 . . . . 155.9(3) ?
C47 C31 C32 C33 . . . . 29.4(4) ?
C45 O7 C33 C51 . . . . 108.0(3) ?
C45 O7 C33 C32 . . . . -133.9(2) ?
C45 O7 C33 C34 . . . . -12.7(3) ?
C48 C32 C33 O7 . . . . -65.2(3) ?
C31 C32 C33 O7 . . . . 59.4(3) ?
C48 C32 C33 C51 . . . . 52.5(3) ?
C31 C32 C33 C51 . . . . 177.2(2) ?
C48 C32 C33 C34 . . . . -179.0(2) ?
C31 C32 C33 C34 . . . . -54.3(3) ?
O7 C33 C34 C46 . . . . -98.6(3) ?
C51 C33 C34 C46 . . . . 143.5(3) ?
C32 C33 C34 C46 . . . . 16.9(3) ?
O7 C33 C34 C35 . . . . 25.5(3) ?
C51 C33 C34 C35 . . . . -92.4(3) ?
C32 C33 C34 C35 . . . . 141.0(2) ?
C46 C34 C35 C45 . . . . 91.5(3) ?
C33 C34 C35 C45 . . . . -28.3(3) ?
C46 C34 C35 C36 . . . . -28.4(4) ?
C33 C34 C35 C36 . . . . -148.3(2) ?
C46 C34 C35 C53 . . . . -159.9(2) ?
C33 C34 C35 C53 . . . . 80.3(3) ?
C45 C35 C36 C37 . . . . 169.9(2) ?
C34 C35 C36 C37 . . . . -74.4(3) ?
C53 C35 C36 C37 . . . . 58.5(3) ?
C35 C36 C37 O10 . . . . 59.7(3) ?
C35 C36 C37 C38 . . . . -61.0(3) ?
C35 C36 C37 C55 . . . . -176.1(2) ?
O10 C37 C38 C44 . . . . -44.7(3) ?
C36 C37 C38 C44 . . . . 79.5(3) ?
C55 C37 C38 C44 . . . . -161.5(2) ?
O10 C37 C38 C39 . . . . 76.8(2) ?
C36 C37 C38 C39 . . . . -159.0(2) ?
C55 C37 C38 C39 . . . . -40.1(2) ?
C44 C38 C39 C40 . . . . -61.8(3) ?
C37 C38 C39 C40 . . . . 171.5(2) ?
C44 C38 C39 C58 . . . . 170.8(2) ?
C37 C38 C39 C58 . . . . 44.0(3) ?
C38 C39 C40 C41 . . . . 179.2(2) ?
C58 C39 C40 C41 . . . . -61.2(3) ?
C38 C39 C40 C42 . . . . 56.8(3) ?
C58 C39 C40 C42 . . . . 176.3(2) ?
C39 C40 C42 C43 . . . . -53.7(3) ?
C41 C40 C42 C43 . . . . -176.7(2) ?
C40 C42 C43 C44 . . . . 55.2(3) ?
C37 C38 C44 C54 . . . . -58.1(3) ?
C39 C38 C44 C54 . . . . -176.3(2) ?
C37 C38 C44 C43 . . . . 177.9(2) ?
C39 C38 C44 C43 . . . . 59.8(3) ?
C42 C43 C44 C54 . . . . 175.2(2) ?
C42 C43 C44 C38 . . . . -57.0(3) ?
C33 O7 C45 O6 . . . . 176.5(3) ?
C33 O7 C45 C35 . . . . -6.3(3) ?
C36 C35 C45 O6 . . . . -34.7(4) ?
C34 C35 C45 O6 . . . . -160.7(3) ?
C53 C35 C45 O6 . . . . 82.0(3) ?
C36 C35 C45 O7 . . . . 148.3(2) ?
C34 C35 C45 O7 . . . . 22.3(3) ?
C53 C35 C45 O7 . . . . -95.0(3) ?
C33 C34 C46 C47 . . . . 42.3(4) ?
C35 C34 C46 C47 . . . . -74.3(3) ?
C34 C46 C47 C31 . . . . -68.0(4) ?
C30 C31 C47 C46 . . . . -96.6(3) ?
C32 C31 C47 C46 . . . . 28.2(4) ?
C33 C32 C48 C49 . . . . -64.5(3) ?
C31 C32 C48 C49 . . . . 169.5(3) ?
C32 C48 C49 C50 . . . . 41.2(3) ?
C48 C49 C50 C51 . . . . -8.5(4) ?
C48 C49 C50 C52 . . . . 172.7(3) ?
C52 C50 C51 C33 . . . . 177.3(3) ?
C49 C50 C51 C33 . . . . -1.5(4) ?
O7 C33 C51 C50 . . . . 94.7(3) ?
C32 C33 C51 C50 . . . . -21.4(4) ?
C34 C33 C51 C50 . . . . -150.7(3) ?
C45 C35 C53 C54 . . . . 162.2(2) ?
C36 C35 C53 C54 . . . . -81.7(3) ?
C34 C35 C53 C54 . . . . 53.8(3) ?
C35 C53 C54 O8 . . . . -106.1(3) ?
C35 C53 C54 C44 . . . . 75.2(3) ?
C38 C44 C54 O8 . . . . 171.4(3) ?
C43 C44 C54 O8 . . . . -65.2(3) ?
C38 C44 C54 C53 . . . . -9.9(4) ?
C43 C44 C54 C53 . . . . 113.5(3) ?
O10 C37 C55 C56 . . . . 39.5(3) ?
C38 C37 C55 C56 . . . . 151.4(2) ?
C36 C37 C55 C56 . . . . -84.7(3) ?
O10 C37 C55 C58 . . . . -90.3(3) ?
C38 C37 C55 C58 . . . . 21.6(3) ?
C36 C37 C55 C58 . . . . 145.6(2) ?
C58 C55 C56 O9 . . . . 135.0(3) ?
C37 C55 C56 O9 . . . . 9.4(4) ?
C58 C55 C56 C57 . . . . -47.3(3) ?
C37 C55 C56 C57 . . . . -172.9(2) ?
C40 C39 C58 C55 . . . . -153.2(2) ?
C38 C39 C58 C55 . . . . -29.3(3) ?
C56 C55 C58 C39 . . . . -125.3(2) ?
C37 C55 C58 C39 . . . . 4.7(3) ?
C59 C60 C61 C82 . . . . -60.8(3) ?
C80 C60 C61 C82 . . . . 175.7(2) ?
C59 C60 C61 C62 . . . . 179.3(2) ?
C80 C60 C61 C62 . . . . 55.8(3) ?
C60 C61 C62 C63 . . . . 171.7(2) ?
C82 C61 C62 C63 . . . . 44.1(3) ?
C60 C61 C62 C79 . . . . -61.6(3) ?
C82 C61 C62 C79 . . . . 170.9(2) ?
C79 C62 C63 O13 . . . . -46.5(3) ?
C61 C62 C63 O13 . . . . 75.1(2) ?
C79 C62 C63 C64 . . . . 78.5(3) ?
C61 C62 C63 C64 . . . . -159.9(2) ?
C79 C62 C63 C83 . . . . -163.1(2) ?
C61 C62 C63 C83 . . . . -41.5(2) ?
O13 C63 C64 C65 . . . . 61.8(3) ?
C62 C63 C64 C65 . . . . -59.7(3) ?
C83 C63 C64 C65 . . . . -173.9(2) ?
C63 C64 C65 C86 . . . . 169.5(2) ?
C63 C64 C65 C66 . . . . -75.3(3) ?
C63 C64 C65 C77 . . . . 58.4(3) ?
C64 C65 C66 C76 . . . . -28.5(4) ?
C86 C65 C66 C76 . . . . 90.6(3) ?
C77 C65 C66 C76 . . . . -160.5(2) ?
C64 C65 C66 C67 . . . . -148.2(2) ?
C86 C65 C66 C67 . . . . -29.0(3) ?
C77 C65 C66 C67 . . . . 79.8(3) ?
C86 O14 C67 C68 . . . . 110.3(2) ?
C86 O14 C67 C73 . . . . -130.8(2) ?
C86 O14 C67 C66 . . . . -10.4(3) ?
C76 C66 C67 O14 . . . . -98.4(2) ?
C65 C66 C67 O14 . . . . 24.8(3) ?
C76 C66 C67 C68 . . . . 143.7(2) ?
C65 C66 C67 C68 . . . . -93.1(3) ?
C76 C66 C67 C73 . . . . 16.3(3) ?
C65 C66 C67 C73 . . . . 139.5(2) ?
O14 C67 C68 C69 . . . . 96.2(3) ?
C73 C67 C68 C69 . . . . -19.9(4) ?
C66 C67 C68 C69 . . . . -149.2(3) ?
C67 C68 C69 C70 . . . . 176.9(3) ?
C67 C68 C69 C71 . . . . -2.2(4) ?
C68 C69 C71 C72 . . . . -8.7(4) ?
C70 C69 C71 C72 . . . . 172.0(2) ?
C69 C71 C72 C73 . . . . 41.5(3) ?
O14 C67 C73 C72 . . . . -66.8(3) ?
C68 C67 C73 C72 . . . . 51.1(3) ?
C66 C67 C73 C72 . . . . 179.8(2) ?
O14 C67 C73 C74 . . . . 58.0(3) ?
C68 C67 C73 C74 . . . . 175.9(2) ?
C66 C67 C73 C74 . . . . -55.3(3) ?
C71 C72 C73 C67 . . . . -63.8(3) ?
C71 C72 C73 C74 . . . . 169.7(2) ?
C67 C73 C74 C87 . . . . 154.3(3) ?
C72 C73 C74 C87 . . . . -82.2(3) ?
C67 C73 C74 C75 . . . . 31.4(3) ?
C72 C73 C74 C75 . . . . 154.9(3) ?
C87 C74 C75 C76 . . . . -95.8(3) ?
C73 C74 C75 C76 . . . . 26.3(4) ?
C74 C75 C76 C66 . . . . -66.9(3) ?
C65 C66 C76 C75 . . . . -73.5(3) ?
C67 C66 C76 C75 . . . . 42.8(3) ?
C64 C65 C77 C78 . . . . -82.2(3) ?
C86 C65 C77 C78 . . . . 162.5(2) ?
C66 C65 C77 C78 . . . . 54.1(3) ?
C65 C77 C78 O11 . . . . -106.1(3) ?
C65 C77 C78 C79 . . . . 75.3(3) ?
O11 C78 C79 C62 . . . . 172.2(3) ?
C77 C78 C79 C62 . . . . -9.3(4) ?
O11 C78 C79 C81 . . . . -64.9(3) ?
C77 C78 C79 C81 . . . . 113.6(3) ?
C63 C62 C79 C78 . . . . -58.9(3) ?
C61 C62 C79 C78 . . . . -177.2(2) ?
C63 C62 C79 C81 . . . . 177.7(2) ?
C61 C62 C79 C81 . . . . 59.4(3) ?
C61 C60 C80 C81 . . . . -52.3(3) ?
C59 C60 C80 C81 . . . . -176.1(2) ?
C60 C80 C81 C79 . . . . 54.0(3) ?
C78 C79 C81 C80 . . . . 176.3(2) ?
C62 C79 C81 C80 . . . . -56.2(3) ?
C60 C61 C82 C83 . . . . -152.1(2) ?
C62 C61 C82 C83 . . . . -27.7(3) ?
C61 C82 C83 C84 . . . . -127.2(3) ?
C61 C82 C83 C63 . . . . 2.2(3) ?
O13 C63 C83 C84 . . . . 42.0(3) ?
C62 C63 C83 C84 . . . . 154.0(2) ?
C64 C63 C83 C84 . . . . -82.6(3) ?
O13 C63 C83 C82 . . . . -87.9(3) ?
C62 C63 C83 C82 . . . . 24.1(3) ?
C64 C63 C83 C82 . . . . 147.5(2) ?
C82 C83 C84 O12 . . . . 136.9(3) ?
C63 C83 C84 O12 . . . . 11.5(4) ?
C82 C83 C84 C85 . . . . -45.6(4) ?
C63 C83 C84 C85 . . . . -171.0(3) ?
C67 O14 C86 O15 . . . . 173.4(3) ?
C67 O14 C86 C65 . . . . -9.2(3) ?
C64 C65 C86 O15 . . . . -32.1(4) ?
C66 C65 C86 O15 . . . . -158.3(3) ?
C77 C65 C86 O15 . . . . 84.1(3) ?
C64 C65 C86 O14 . . . . 150.7(2) ?
C66 C65 C86 O14 . . . . 24.5(3) ?
C77 C65 C86 O14 . . . . -93.0(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H118 O2 . 0.84 2.11 2.734(3) 131.3 ?
O10 H119 O9 . 0.84 2.01 2.700(3) 139.1 ?
O13 H120 O12 . 0.84 2.07 2.733(3) 134.9 ?
C9 H31 O15 . 1.00 2.65 3.589(3) 156.5 ?
C26 H20 O5 1_655 0.98 2.59 3.560(4) 168.2 ?
C32 H58 O11 1_556 1.00 2.55 3.554(4) 177.9 ?
C51 H53 O8 . 0.95 2.54 3.419(4) 153.4 ?
C55 H74 O3 1_455 1.00 2.54 3.360(4) 139.4 ?
C68 H108 O11 . 0.95 2.56 3.426(4) 152.6 ?
C73 H116 O8 1_654 1.00 2.54 3.543(4) 178.4 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jae42b
_database_code_depnum_ccdc_archive 'CCDC 2208182'
loop_
_audit_author_name
_audit_author_address
'Xiao-Nian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H38 O5'
_chemical_formula_sum            'C30 H38 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         478.60
_chemical_absolute_configuration unk

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.979(2)
_cell_length_b                   10.231(3)
_cell_length_c                   25.066(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.762(13)
_cell_angle_gamma                90
_cell_volume                     2550.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8300
_cell_measurement_theta_min      3.5387
_cell_measurement_theta_max      68.2755
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032

_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            30700
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         79.72
_diffrn_reflns_theta_full        79.72
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.845
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             9060
_reflns_number_gt                6899
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2199
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_number_reflns         9060
_refine_ls_number_parameters     639
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+5.9379P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2321 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(13)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.7759(5) 0.1416(7) 0.3458(3) 0.0577(17) Uani d . . . 1 . .
O O2 0.5775(5) 0.1420(6) 0.2954(2) 0.0439(14) Uani d . . . 1 . .
O O3 0.4154(5) 0.0541(5) 0.4349(2) 0.0392(13) Uani d . . . 1 . .
O O4 0.2986(5) 0.1217(5) 0.5014(2) 0.0367(12) Uani d . . . 1 . .
O O5 0.4155(5) 0.1608(6) 0.6008(2) 0.0421(13) Uani d . . . 1 . .
O O6 0.2277(6) 0.4583(7) 0.1817(3) 0.066(2) Uani d . . . 1 . .
O O7 0.6949(5) 0.4259(5) 0.0095(2) 0.0387(13) Uani d . . . 1 . .
O O8 0.5590(5) 0.4612(6) -0.0868(2) 0.0442(14) Uani d . . . 1 . .
O O9 0.5797(5) 0.3518(5) 0.0753(2) 0.0403(13) Uani d . . . 1 . .
O O10 0.4296(6) 0.4767(7) 0.2292(3) 0.0562(17) Uani d . . . 1 . .
C C1 0.4019(10) 0.3243(9) 0.6740(3) 0.051(2) Uani d . . . 1 . .
H H17 0.411224 0.27107 0.706599 0.076 Uiso calc U . R 1 . .
H H1 0.350322 0.403308 0.680525 0.076 Uiso calc U . R 1 . .
H H18 0.491314 0.348879 0.663883 0.076 Uiso calc U . R 1 . .
C C2 0.3295(8) 0.2465(9) 0.6293(3) 0.044(2) Uani d . . . 1 . .
C C3 0.3613(7) 0.2759(8) 0.5733(3) 0.0348(17) Uani d . . . 1 . .
H H19 0.42548 0.349294 0.568627 0.042 Uiso calc U . R 1 . .
C C4 0.2584(7) 0.2445(8) 0.5248(3) 0.0366(17) Uani d . . . 1 . .
C C5 0.2583(8) 0.3387(8) 0.4775(3) 0.0376(18) Uani d . . . 1 . .
H H10 0.172415 0.319128 0.45558 0.045 Uiso calc U . R 1 . .
C C6 0.3679(7) 0.2906(8) 0.4432(3) 0.0346(17) Uani d . . . 1 . .
C C7 0.5086(7) 0.3498(8) 0.4600(3) 0.0395(18) Uani d . . . 1 . .
H H27 0.504448 0.445181 0.45339 0.047 Uiso calc U . R 1 . .
H H30 0.52794 0.336933 0.499053 0.047 Uiso calc U . R 1 . .
C C8 0.6249(8) 0.2941(8) 0.4319(3) 0.0398(19) Uani d . . . 1 . .
H H29 0.69621 0.360998 0.4307 0.048 Uiso calc U . R 1 . .
H H28 0.663327 0.218104 0.452295 0.048 Uiso calc U . R 1 . .
C C9 0.5794(7) 0.2524(9) 0.3763(3) 0.043(2) Uani d . . . 1 . .
C C10 0.6602(8) 0.1777(9) 0.3408(4) 0.046(2) Uani d . . . 1 . .
C C11 0.4435(7) 0.1935(9) 0.3006(3) 0.041(2) Uani d . . . 1 . .
H H2 0.419648 0.258836 0.271658 0.049 Uiso calc U . R 1 . .
C C12 0.3395(7) 0.0895(9) 0.2995(3) 0.0408(19) Uani d . . . 1 . .
H H3 0.359366 0.027761 0.329565 0.049 Uiso calc U . R 1 . .
H H38 0.336864 0.040161 0.265497 0.049 Uiso calc U . R 1 . .
C C13 0.2029(7) 0.1592(8) 0.3049(3) 0.0318(16) Uani d . . . 1 . .
H H37 0.189176 0.223633 0.274979 0.038 Uiso calc U . R 1 . .
C C14 0.0906(8) 0.0574(9) 0.2975(4) 0.046(2) Uani d . . . 1 . .
H H5 0.087313 0.021904 0.2611 0.069 Uiso calc U . R 1 . .
H H6 0.004326 0.098482 0.303248 0.069 Uiso calc U . R 1 . .
H H4 0.108399 -0.013563 0.323413 0.069 Uiso calc U . R 1 . .
C C15 0.1985(7) 0.2362(9) 0.3588(3) 0.0375(18) Uani d . . . 1 . .
H H36 0.180588 0.169998 0.386684 0.045 Uiso calc U . R 1 . .
C C16 0.0759(7) 0.3268(8) 0.3536(3) 0.0368(18) Uani d . . . 1 . .
H H7 -0.003532 0.277183 0.338471 0.044 Uiso calc U . R 1 . .
H H35 0.056898 0.358158 0.389612 0.044 Uiso calc U . R 1 . .
C C17 0.0988(7) 0.4432(9) 0.3180(3) 0.0408(19) Uani d . . . 1 . .
H H9 0.102331 0.412746 0.280668 0.049 Uiso calc U . R 1 . .
H H8 0.021997 0.504257 0.318837 0.049 Uiso calc U . R 1 . .
C C18 0.2254(8) 0.5138(9) 0.3351(3) 0.0396(19) Uani d . . . 1 . .
C C19 0.3253(8) 0.4515(8) 0.3647(3) 0.0371(17) Uani d . . . 1 . .
H H31 0.399885 0.503722 0.377535 0.045 Uiso calc U . R 1 . .
C C20 0.3321(7) 0.3087(8) 0.3798(3) 0.0330(17) Uani d . . . 1 . .
C C21 0.3669(7) 0.1440(8) 0.4572(3) 0.0357(17) Uani d . . . 1 . .
C C22 0.2410(9) 0.4779(8) 0.4964(3) 0.044(2) Uani d . . . 1 . .
H H25 0.246206 0.5398 0.466289 0.053 Uiso calc U . R 1 . .
H H26 0.312139 0.500367 0.524801 0.053 Uiso calc U . R 1 . .
C C23 0.1023(9) 0.4846(8) 0.5181(3) 0.047(2) Uani d . . . 1 . .
H H12 0.032987 0.478635 0.487611 0.056 Uiso calc U . R 1 . .
H H11 0.092659 0.570991 0.535149 0.056 Uiso calc U . R 1 . .
C C24 0.0739(8) 0.3765(9) 0.5595(3) 0.045(2) Uani d . . . 1 . .
H H13 0.122871 0.399973 0.594658 0.054 Uiso calc U . R 1 . .
C C25 0.1183(8) 0.2395(8) 0.5440(3) 0.0377(18) Uani d . . . 1 . .
H H14 0.05531 0.209072 0.513377 0.045 Uiso calc U . R 1 . .
C C26 0.1133(7) 0.1385(8) 0.5896(3) 0.0376(18) Uani d . . . 1 . .
H H16 0.149054 0.05371 0.578144 0.045 Uiso calc U . R 1 . .
H H15 0.018917 0.125123 0.597837 0.045 Uiso calc U . R 1 . .
C C27 0.1984(8) 0.1875(9) 0.6409(3) 0.044(2) Uani d . . . 1 . .
H H20 0.145641 0.253212 0.659141 0.052 Uiso calc U . R 1 . .
H H21 0.215788 0.112944 0.665674 0.052 Uiso calc U . R 1 . .
C C28 -0.0784(9) 0.3776(12) 0.5664(4) 0.065(3) Uani d . . . 1 . .
H H23 -0.127809 0.348395 0.533152 0.098 Uiso calc U . R 1 . .
H H22 -0.106517 0.466474 0.574866 0.098 Uiso calc U . R 1 . .
H H24 -0.097418 0.3186 0.59566 0.098 Uiso calc U . R 1 . .
C C29 0.4520(7) 0.2588(9) 0.3540(3) 0.0391(19) Uani d . . . 1 . .
C C30 0.2386(9) 0.6513(9) 0.3163(3) 0.050(2) Uani d . . . 1 . .
H H32 0.321186 0.689827 0.33351 0.075 Uiso calc U . R 1 . .
H H34 0.160895 0.702322 0.325738 0.075 Uiso calc U . R 1 . .
H H33 0.242546 0.652144 0.277375 0.075 Uiso calc U . R 1 . .
C C31 0.5516(10) 0.6289(11) -0.1594(3) 0.056(2) Uani d . . . 1 . .
H H65 0.529174 0.572899 -0.190594 0.083 Uiso calc U . R 1 . .
H H39 0.603039 0.704703 -0.170179 0.083 Uiso calc U . R 1 . .
H H64 0.468567 0.658815 -0.144972 0.083 Uiso calc U . R 1 . .
C C32 0.6353(8) 0.5519(8) -0.1167(3) 0.0404(19) Uani d . . . 1 . .
C C33 0.6131(7) 0.5754(8) -0.0603(3) 0.0349(17) Uani d . . . 1 . .
H H63 0.546599 0.645368 -0.053653 0.042 Uiso calc U . R 1 . .
C C34 0.7238(7) 0.5511(8) -0.0146(3) 0.0369(18) Uani d . . . 1 . .
C C35 0.7263(8) 0.6463(8) 0.0338(3) 0.0392(18) Uani d . . . 1 . .
H H53 0.815292 0.629438 0.053966 0.047 Uiso calc U . R 1 . .
C C36 0.6230(7) 0.5879(8) 0.0699(3) 0.0341(17) Uani d . . . 1 . .
C C37 0.6671(7) 0.6040(8) 0.1326(3) 0.0357(18) Uani d . . . 1 . .
C C38 0.7957(8) 0.5223(9) 0.1508(3) 0.0397(19) Uani d . . . 1 . .
H H73 0.804886 0.454839 0.122459 0.048 Uiso calc U . R 1 . .
C C39 0.7963(8) 0.4459(9) 0.2058(3) 0.042(2) Uani d . . . 1 . .
H H43 0.838072 0.504649 0.234393 0.051 Uiso calc U . R 1 . .
C C40 0.8848(9) 0.3244(9) 0.2043(4) 0.053(2) Uani d . . . 1 . .
H H74 0.890243 0.281346 0.239352 0.08 Uiso calc U . R 1 . .
H H75 0.975236 0.349886 0.195724 0.08 Uiso calc U . R 1 . .
H H40 0.845832 0.263971 0.176931 0.08 Uiso calc U . R 1 . .
C C41 0.3433(9) 0.4923(10) 0.1830(4) 0.054(2) Uani d . . . 1 . .
C C42 0.4199(8) 0.5517(9) 0.1415(3) 0.043(2) Uani d . . . 1 . .
C C43 0.5493(7) 0.5612(9) 0.1616(3) 0.0413(19) Uani d . . . 1 . .
C C44 0.5634(8) 0.5179(9) 0.2184(4) 0.048(2) Uani d . . . 1 . .
H H41 0.59584 0.59088 0.24264 0.057 Uiso calc U . R 1 . .
C C45 0.6600(9) 0.4054(10) 0.2223(4) 0.049(2) Uani d . . . 1 . .
H H76 0.623922 0.33342 0.198905 0.059 Uiso calc U . R 1 . .
H H42 0.669533 0.372694 0.25958 0.059 Uiso calc U . R 1 . .
C C46 0.9262(7) 0.6056(10) 0.1534(3) 0.046(2) Uani d . . . 1 . .
H H71 1.002935 0.550874 0.167454 0.055 Uiso calc U . R 1 . .
H H72 0.943133 0.633425 0.116747 0.055 Uiso calc U . R 1 . .
C C47 0.9189(8) 0.7245(9) 0.1881(4) 0.050(2) Uani d . . . 1 . .
H H45 0.919197 0.697092 0.226006 0.06 Uiso calc U . R 1 . .
H H44 0.999396 0.779419 0.18462 0.06 Uiso calc U . R 1 . .
C C48 0.7953(8) 0.8033(9) 0.1732(3) 0.044(2) Uani d . . . 1 . .
C C49 0.7970(10) 0.9434(10) 0.1893(4) 0.059(3) Uani d . . . 1 . .
H H47 0.711627 0.984435 0.176375 0.089 Uiso calc U . R 1 . .
H H48 0.871236 0.988165 0.17364 0.089 Uiso calc U . R 1 . .
H H46 0.809164 0.949809 0.228373 0.089 Uiso calc U . R 1 . .
C C50 0.6859(8) 0.7479(9) 0.1470(3) 0.0397(19) Uani d . . . 1 . .
H H49 0.613042 0.804563 0.136457 0.048 Uiso calc U . R 1 . .
C C51 0.6265(7) 0.4443(9) 0.0537(3) 0.0371(18) Uani d . . . 1 . .
C C52 0.8606(8) 0.5520(9) -0.0369(3) 0.045(2) Uani d . . . 1 . .
H H50 0.929215 0.522825 -0.007989 0.054 Uiso calc U . R 1 . .
C C53 0.8937(9) 0.6952(11) -0.0522(4) 0.056(3) Uani d . . . 1 . .
H H59 0.833079 0.717998 -0.084665 0.067 Uiso calc U . R 1 . .
C C54 0.8685(10) 0.7962(11) -0.0090(4) 0.059(3) Uani d . . . 1 . .
H H55 0.942152 0.789429 0.019832 0.071 Uiso calc U . R 1 . .
H H54 0.873422 0.88444 -0.024935 0.071 Uiso calc U . R 1 . .
C C55 0.7354(9) 0.7841(9) 0.0159(3) 0.048(2) Uani d . . . 1 . .
H H52 0.732948 0.844282 0.046746 0.058 Uiso calc U . R 1 . .
H H51 0.659626 0.805444 -0.01064 0.058 Uiso calc U . R 1 . .
C C56 1.0382(11) 0.7062(16) -0.0679(5) 0.096(5) Uani d . . . 1 . .
H H58 1.100327 0.674398 -0.038374 0.144 Uiso calc U . R 1 . .
H H56 1.058487 0.797787 -0.07531 0.144 Uiso calc U . R 1 . .
H H57 1.04833 0.653438 -0.099903 0.144 Uiso calc U . R 1 . .
C C57 0.8621(8) 0.4556(11) -0.0838(3) 0.054(2) Uani d . . . 1 . .
H H66 0.833676 0.368319 -0.071914 0.065 Uiso calc U . R 1 . .
H H60 0.954952 0.447855 -0.094544 0.065 Uiso calc U . R 1 . .
C C58 0.7676(9) 0.4996(10) -0.1327(3) 0.052(2) Uani d . . . 1 . .
H H61 0.813017 0.568158 -0.152451 0.062 Uiso calc U . R 1 . .
H H62 0.750183 0.424292 -0.157128 0.062 Uiso calc U . R 1 . .
C C59 0.4786(7) 0.6436(9) 0.0555(3) 0.0406(19) Uani d . . . 1 . .
H H69 0.478676 0.738124 0.064037 0.049 Uiso calc U . R 1 . .
H H70 0.456022 0.634233 0.016504 0.049 Uiso calc U . R 1 . .
C C60 0.3687(8) 0.5756(10) 0.0854(3) 0.049(2) Uani d . . . 1 . .
H H68 0.287628 0.631663 0.084418 0.059 Uiso calc U . R 1 . .
H H67 0.343319 0.491694 0.067712 0.059 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.210(10) ?
O2 C10 . 1.398(11) ?
O2 C11 . 1.453(9) ?
O3 C21 . 1.200(9) ?
O4 C21 . 1.366(8) ?
O4 C4 . 1.456(9) ?
O5 C3 . 1.447(9) ?
O5 C2 . 1.455(10) ?
O6 C41 . 1.202(10) ?
O7 C51 . 1.363(8) ?
O7 C34 . 1.455(9) ?
O8 C33 . 1.426(10) ?
O8 C32 . 1.449(9) ?
O9 C51 . 1.204(9) ?
O10 C41 . 1.394(11) ?
O10 C44 . 1.448(10) ?
C1 C2 . 1.509(12) ?
C1 H17 . 0.98 ?
C1 H1 . 0.98 ?
C1 H18 . 0.98 ?
C2 C27 . 1.491(11) ?
C2 C3 . 1.494(11) ?
C3 C4 . 1.560(11) ?
C3 H19 . 1.0 ?
C4 C25 . 1.517(10) ?
C4 C5 . 1.527(11) ?
C5 C22 . 1.514(12) ?
C5 C6 . 1.529(10) ?
C5 H10 . 1.0 ?
C6 C21 . 1.541(11) ?
C6 C7 . 1.555(10) ?
C6 C20 . 1.609(10) ?
C7 C8 . 1.519(11) ?
C7 H27 . 0.99 ?
C7 H30 . 0.99 ?
C8 C9 . 1.492(12) ?
C8 H29 . 0.99 ?
C8 H28 . 0.99 ?
C9 C29 . 1.347(11) ?
C9 C10 . 1.464(11) ?
C11 C12 . 1.485(11) ?
C11 C29 . 1.493(12) ?
C11 H2 . 1.0 ?
C12 C13 . 1.554(10) ?
C12 H3 . 0.99 ?
C12 H38 . 0.99 ?
C13 C14 . 1.530(11) ?
C13 C15 . 1.567(10) ?
C13 H37 . 1.0 ?
C14 H5 . 0.98 ?
C14 H6 . 0.98 ?
C14 H4 . 0.98 ?
C15 C16 . 1.532(10) ?
C15 C20 . 1.577(10) ?
C15 H36 . 1.0 ?
C16 C17 . 1.518(11) ?
C16 H7 . 0.99 ?
C16 H35 . 0.99 ?
C17 C18 . 1.487(11) ?
C17 H9 . 0.99 ?
C17 H8 . 0.99 ?
C18 C19 . 1.353(11) ?
C18 C30 . 1.493(12) ?
C19 C20 . 1.509(11) ?
C19 H31 . 0.95 ?
C20 C29 . 1.497(10) ?
C22 C23 . 1.530(12) ?
C22 H25 . 0.99 ?
C22 H26 . 0.99 ?
C23 C24 . 1.558(12) ?
C23 H12 . 0.99 ?
C23 H11 . 0.99 ?
C24 C25 . 1.531(11) ?
C24 C28 . 1.543(12) ?
C24 H13 . 1.0 ?
C25 C26 . 1.545(11) ?
C25 H14 . 1.0 ?
C26 C27 . 1.562(11) ?
C26 H16 . 0.99 ?
C26 H15 . 0.99 ?
C27 H20 . 0.99 ?
C27 H21 . 0.99 ?
C28 H23 . 0.98 ?
C28 H22 . 0.98 ?
C28 H24 . 0.98 ?
C30 H32 . 0.98 ?
C30 H34 . 0.98 ?
C30 H33 . 0.98 ?
C31 C32 . 1.522(12) ?
C31 H65 . 0.98 ?
C31 H39 . 0.98 ?
C31 H64 . 0.98 ?
C32 C33 . 1.468(11) ?
C32 C58 . 1.509(11) ?
C33 C34 . 1.546(10) ?
C33 H63 . 1.0 ?
C34 C52 . 1.518(10) ?
C34 C35 . 1.553(11) ?
C35 C55 . 1.483(12) ?
C35 C36 . 1.548(10) ?
C35 H53 . 1.0 ?
C36 C51 . 1.526(12) ?
C36 C59 . 1.564(10) ?
C36 C37 . 1.605(10) ?
C37 C43 . 1.498(10) ?
C37 C50 . 1.523(12) ?
C37 C38 . 1.567(11) ?
C38 C46 . 1.553(11) ?
C38 C39 . 1.584(11) ?
C38 H73 . 1.0 ?
C39 C45 . 1.513(11) ?
C39 C40 . 1.527(12) ?
C39 H43 . 1.0 ?
C40 H74 . 0.98 ?
C40 H75 . 0.98 ?
C40 H40 . 0.98 ?
C41 C42 . 1.473(11) ?
C42 C43 . 1.351(11) ?
C42 C60 . 1.475(12) ?
C43 C44 . 1.486(12) ?
C44 C45 . 1.499(12) ?
C44 H41 . 1.0 ?
C45 H76 . 0.99 ?
C45 H42 . 0.99 ?
C46 C47 . 1.501(13) ?
C46 H71 . 0.99 ?
C46 H72 . 0.99 ?
C47 C48 . 1.495(12) ?
C47 H45 . 0.99 ?
C47 H44 . 0.99 ?
C48 C50 . 1.351(11) ?
C48 C49 . 1.489(14) ?
C49 H47 . 0.98 ?
C49 H48 . 0.98 ?
C49 H46 . 0.98 ?
C50 H49 . 0.95 ?
C52 C57 . 1.535(13) ?
C52 C53 . 1.557(13) ?
C52 H50 . 1.0 ?
C53 C56 . 1.529(12) ?
C53 C54 . 1.532(14) ?
C53 H59 . 1.0 ?
C54 C55 . 1.519(12) ?
C54 H55 . 0.99 ?
C54 H54 . 0.99 ?
C55 H52 . 0.99 ?
C55 H51 . 0.99 ?
C56 H58 . 0.98 ?
C56 H56 . 0.98 ?
C56 H57 . 0.98 ?
C57 C58 . 1.550(12) ?
C57 H66 . 0.99 ?
C57 H60 . 0.99 ?
C58 H61 . 0.99 ?
C58 H62 . 0.99 ?
C59 C60 . 1.545(11) ?
C59 H69 . 0.99 ?
C59 H70 . 0.99 ?
C60 H68 . 0.99 ?
C60 H67 . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 O2 C11 . . 108.5(6) ?
C21 O4 C4 . . 110.8(6) ?
C3 O5 C2 . . 62.0(5) ?
C51 O7 C34 . . 110.2(6) ?
C33 O8 C32 . . 61.4(5) ?
C41 O10 C44 . . 109.0(6) ?
C2 C1 H17 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H17 C1 H1 . . 109.5 ?
C2 C1 H18 . . 109.5 ?
H17 C1 H18 . . 109.5 ?
H1 C1 H18 . . 109.5 ?
O5 C2 C27 . . 114.4(7) ?
O5 C2 C3 . . 58.8(5) ?
C27 C2 C3 . . 121.5(7) ?
O5 C2 C1 . . 114.6(7) ?
C27 C2 C1 . . 116.3(7) ?
C3 C2 C1 . . 117.7(7) ?
O5 C3 C2 . . 59.3(5) ?
O5 C3 C4 . . 113.6(6) ?
C2 C3 C4 . . 120.9(7) ?
O5 C3 H19 . . 116.7 ?
C2 C3 H19 . . 116.7 ?
C4 C3 H19 . . 116.7 ?
O4 C4 C25 . . 113.0(6) ?
O4 C4 C5 . . 102.4(6) ?
C25 C4 C5 . . 109.0(6) ?
O4 C4 C3 . . 107.8(6) ?
C25 C4 C3 . . 108.9(6) ?
C5 C4 C3 . . 115.6(7) ?
C22 C5 C4 . . 110.2(6) ?
C22 C5 C6 . . 125.8(7) ?
C4 C5 C6 . . 106.2(6) ?
C22 C5 H10 . . 104.2 ?
C4 C5 H10 . . 104.2 ?
C6 C5 H10 . . 104.2 ?
C5 C6 C21 . . 99.6(6) ?
C5 C6 C7 . . 113.1(6) ?
C21 C6 C7 . . 109.9(6) ?
C5 C6 C20 . . 114.1(6) ?
C21 C6 C20 . . 109.5(6) ?
C7 C6 C20 . . 110.2(6) ?
C8 C7 C6 . . 115.8(7) ?
C8 C7 H27 . . 108.3 ?
C6 C7 H27 . . 108.3 ?
C8 C7 H30 . . 108.3 ?
C6 C7 H30 . . 108.3 ?
H27 C7 H30 . . 107.4 ?
C9 C8 C7 . . 110.9(6) ?
C9 C8 H29 . . 109.5 ?
C7 C8 H29 . . 109.5 ?
C9 C8 H28 . . 109.5 ?
C7 C8 H28 . . 109.5 ?
H29 C8 H28 . . 108.1 ?
C29 C9 C10 . . 108.8(8) ?
C29 C9 C8 . . 125.2(7) ?
C10 C9 C8 . . 125.2(7) ?
O1 C10 O2 . . 120.0(8) ?
O1 C10 C9 . . 131.7(9) ?
O2 C10 C9 . . 108.3(7) ?
O2 C11 C12 . . 112.7(7) ?
O2 C11 C29 . . 105.0(7) ?
C12 C11 C29 . . 108.9(6) ?
O2 C11 H2 . . 110.0 ?
C12 C11 H2 . . 110.0 ?
C29 C11 H2 . . 110.0 ?
C11 C12 C13 . . 106.6(7) ?
C11 C12 H3 . . 110.4 ?
C13 C12 H3 . . 110.4 ?
C11 C12 H38 . . 110.4 ?
C13 C12 H38 . . 110.4 ?
H3 C12 H38 . . 108.6 ?
C14 C13 C12 . . 108.4(6) ?
C14 C13 C15 . . 112.0(6) ?
C12 C13 C15 . . 113.2(6) ?
C14 C13 H37 . . 107.7 ?
C12 C13 H37 . . 107.7 ?
C15 C13 H37 . . 107.7 ?
C13 C14 H5 . . 109.5 ?
C13 C14 H6 . . 109.5 ?
H5 C14 H6 . . 109.5 ?
C13 C14 H4 . . 109.5 ?
H5 C14 H4 . . 109.5 ?
H6 C14 H4 . . 109.5 ?
C16 C15 C13 . . 108.1(6) ?
C16 C15 C20 . . 113.0(7) ?
C13 C15 C20 . . 116.2(5) ?
C16 C15 H36 . . 106.3 ?
C13 C15 H36 . . 106.3 ?
C20 C15 H36 . . 106.3 ?
C17 C16 C15 . . 111.5(6) ?
C17 C16 H7 . . 109.3 ?
C15 C16 H7 . . 109.3 ?
C17 C16 H35 . . 109.3 ?
C15 C16 H35 . . 109.3 ?
H7 C16 H35 . . 108.0 ?
C18 C17 C16 . . 112.2(7) ?
C18 C17 H9 . . 109.2 ?
C16 C17 H9 . . 109.2 ?
C18 C17 H8 . . 109.2 ?
C16 C17 H8 . . 109.2 ?
H9 C17 H8 . . 107.9 ?
C19 C18 C17 . . 119.9(8) ?
C19 C18 C30 . . 122.5(8) ?
C17 C18 C30 . . 117.5(8) ?
C18 C19 C20 . . 127.6(8) ?
C18 C19 H31 . . 116.2 ?
C20 C19 H31 . . 116.2 ?
C29 C20 C19 . . 104.0(6) ?
C29 C20 C15 . . 112.2(6) ?
C19 C20 C15 . . 110.6(6) ?
C29 C20 C6 . . 105.5(6) ?
C19 C20 C6 . . 111.2(6) ?
C15 C20 C6 . . 112.8(6) ?
O3 C21 O4 . . 119.9(7) ?
O3 C21 C6 . . 129.0(7) ?
O4 C21 C6 . . 111.1(6) ?
C5 C22 C23 . . 106.5(7) ?
C5 C22 H25 . . 110.4 ?
C23 C22 H25 . . 110.4 ?
C5 C22 H26 . . 110.4 ?
C23 C22 H26 . . 110.4 ?
H25 C22 H26 . . 108.6 ?
C22 C23 C24 . . 115.2(7) ?
C22 C23 H12 . . 108.5 ?
C24 C23 H12 . . 108.5 ?
C22 C23 H11 . . 108.5 ?
C24 C23 H11 . . 108.5 ?
H12 C23 H11 . . 107.5 ?
C25 C24 C28 . . 110.1(8) ?
C25 C24 C23 . . 114.1(6) ?
C28 C24 C23 . . 107.8(7) ?
C25 C24 H13 . . 108.3 ?
C28 C24 H13 . . 108.3 ?
C23 C24 H13 . . 108.3 ?
C4 C25 C24 . . 110.1(7) ?
C4 C25 C26 . . 110.2(6) ?
C24 C25 C26 . . 113.3(6) ?
C4 C25 H14 . . 107.7 ?
C24 C25 H14 . . 107.7 ?
C26 C25 H14 . . 107.7 ?
C25 C26 C27 . . 110.2(6) ?
C25 C26 H16 . . 109.6 ?
C27 C26 H16 . . 109.6 ?
C25 C26 H15 . . 109.6 ?
C27 C26 H15 . . 109.6 ?
H16 C26 H15 . . 108.1 ?
C2 C27 C26 . . 113.3(6) ?
C2 C27 H20 . . 108.9 ?
C26 C27 H20 . . 108.9 ?
C2 C27 H21 . . 108.9 ?
C26 C27 H21 . . 108.9 ?
H20 C27 H21 . . 107.7 ?
C24 C28 H23 . . 109.5 ?
C24 C28 H22 . . 109.5 ?
H23 C28 H22 . . 109.5 ?
C24 C28 H24 . . 109.5 ?
H23 C28 H24 . . 109.5 ?
H22 C28 H24 . . 109.5 ?
C9 C29 C11 . . 109.3(7) ?
C9 C29 C20 . . 126.8(7) ?
C11 C29 C20 . . 123.6(7) ?
C18 C30 H32 . . 109.5 ?
C18 C30 H34 . . 109.5 ?
H32 C30 H34 . . 109.5 ?
C18 C30 H33 . . 109.5 ?
H32 C30 H33 . . 109.5 ?
H34 C30 H33 . . 109.5 ?
C32 C31 H65 . . 109.5 ?
C32 C31 H39 . . 109.5 ?
H65 C31 H39 . . 109.5 ?
C32 C31 H64 . . 109.5 ?
H65 C31 H64 . . 109.5 ?
H39 C31 H64 . . 109.5 ?
O8 C32 C33 . . 58.5(5) ?
O8 C32 C58 . . 114.8(7) ?
C33 C32 C58 . . 121.2(7) ?
O8 C32 C31 . . 114.5(7) ?
C33 C32 C31 . . 118.3(7) ?
C58 C32 C31 . . 116.0(7) ?
O8 C33 C32 . . 60.1(5) ?
O8 C33 C34 . . 115.7(7) ?
C32 C33 C34 . . 122.2(7) ?
O8 C33 H63 . . 115.7 ?
C32 C33 H63 . . 115.7 ?
C34 C33 H63 . . 115.7 ?
O7 C34 C52 . . 111.9(7) ?
O7 C34 C33 . . 107.1(6) ?
C52 C34 C33 . . 109.5(6) ?
O7 C34 C35 . . 102.8(6) ?
C52 C34 C35 . . 109.1(6) ?
C33 C34 C35 . . 116.3(7) ?
C55 C35 C36 . . 127.1(7) ?
C55 C35 C34 . . 111.0(6) ?
C36 C35 C34 . . 104.2(6) ?
C55 C35 H53 . . 104.1 ?
C36 C35 H53 . . 104.1 ?
C34 C35 H53 . . 104.1 ?
C51 C36 C35 . . 100.7(6) ?
C51 C36 C59 . . 109.3(6) ?
C35 C36 C59 . . 111.7(6) ?
C51 C36 C37 . . 110.5(6) ?
C35 C36 C37 . . 113.1(6) ?
C59 C36 C37 . . 111.2(6) ?
C43 C37 C50 . . 104.7(6) ?
C43 C37 C38 . . 111.1(7) ?
C50 C37 C38 . . 111.4(7) ?
C43 C37 C36 . . 106.4(6) ?
C50 C37 C36 . . 110.5(6) ?
C38 C37 C36 . . 112.4(6) ?
C46 C38 C37 . . 112.5(7) ?
C46 C38 C39 . . 106.9(6) ?
C37 C38 C39 . . 117.4(6) ?
C46 C38 H73 . . 106.4 ?
C37 C38 H73 . . 106.4 ?
C39 C38 H73 . . 106.4 ?
C45 C39 C40 . . 108.6(7) ?
C45 C39 C38 . . 115.8(7) ?
C40 C39 C38 . . 110.0(7) ?
C45 C39 H43 . . 107.4 ?
C40 C39 H43 . . 107.4 ?
C38 C39 H43 . . 107.4 ?
C39 C40 H74 . . 109.5 ?
C39 C40 H75 . . 109.5 ?
H74 C40 H75 . . 109.5 ?
C39 C40 H40 . . 109.5 ?
H74 C40 H40 . . 109.5 ?
H75 C40 H40 . . 109.5 ?
O6 C41 O10 . . 121.0(8) ?
O6 C41 C42 . . 130.7(10) ?
O10 C41 C42 . . 108.3(7) ?
C43 C42 C41 . . 107.6(8) ?
C43 C42 C60 . . 126.1(7) ?
C41 C42 C60 . . 125.6(8) ?
C42 C43 C44 . . 110.4(7) ?
C42 C43 C37 . . 127.2(8) ?
C44 C43 C37 . . 122.4(7) ?
O10 C44 C43 . . 104.5(7) ?
O10 C44 C45 . . 111.2(7) ?
C43 C44 C45 . . 107.5(7) ?
O10 C44 H41 . . 111.1 ?
C43 C44 H41 . . 111.1 ?
C45 C44 H41 . . 111.1 ?
C44 C45 C39 . . 111.1(8) ?
C44 C45 H76 . . 109.4 ?
C39 C45 H76 . . 109.4 ?
C44 C45 H42 . . 109.4 ?
C39 C45 H42 . . 109.4 ?
H76 C45 H42 . . 108.0 ?
C47 C46 C38 . . 112.9(6) ?
C47 C46 H71 . . 109.0 ?
C38 C46 H71 . . 109.0 ?
C47 C46 H72 . . 109.0 ?
C38 C46 H72 . . 109.0 ?
H71 C46 H72 . . 107.8 ?
C48 C47 C46 . . 111.7(8) ?
C48 C47 H45 . . 109.3 ?
C46 C47 H45 . . 109.3 ?
C48 C47 H44 . . 109.3 ?
C46 C47 H44 . . 109.3 ?
H45 C47 H44 . . 107.9 ?
C50 C48 C49 . . 121.7(8) ?
C50 C48 C47 . . 120.8(9) ?
C49 C48 C47 . . 117.4(8) ?
C48 C49 H47 . . 109.5 ?
C48 C49 H48 . . 109.5 ?
H47 C49 H48 . . 109.5 ?
C48 C49 H46 . . 109.5 ?
H47 C49 H46 . . 109.5 ?
H48 C49 H46 . . 109.5 ?
C48 C50 C37 . . 126.8(8) ?
C48 C50 H49 . . 116.6 ?
C37 C50 H49 . . 116.6 ?
O9 C51 O7 . . 119.9(7) ?
O9 C51 C36 . . 128.2(7) ?
O7 C51 C36 . . 112.0(6) ?
C34 C52 C57 . . 110.1(7) ?
C34 C52 C53 . . 108.2(7) ?
C57 C52 C53 . . 113.6(7) ?
C34 C52 H50 . . 108.3 ?
C57 C52 H50 . . 108.3 ?
C53 C52 H50 . . 108.3 ?
C56 C53 C54 . . 110.2(9) ?
C56 C53 C52 . . 110.9(9) ?
C54 C53 C52 . . 114.2(7) ?
C56 C53 H59 . . 107.1 ?
C54 C53 H59 . . 107.1 ?
C52 C53 H59 . . 107.1 ?
C55 C54 C53 . . 115.9(8) ?
C55 C54 H55 . . 108.3 ?
C53 C54 H55 . . 108.3 ?
C55 C54 H54 . . 108.3 ?
C53 C54 H54 . . 108.3 ?
H55 C54 H54 . . 107.4 ?
C35 C55 C54 . . 106.2(8) ?
C35 C55 H52 . . 110.5 ?
C54 C55 H52 . . 110.5 ?
C35 C55 H51 . . 110.5 ?
C54 C55 H51 . . 110.5 ?
H52 C55 H51 . . 108.7 ?
C53 C56 H58 . . 109.5 ?
C53 C56 H56 . . 109.5 ?
H58 C56 H56 . . 109.5 ?
C53 C56 H57 . . 109.5 ?
H58 C56 H57 . . 109.5 ?
H56 C56 H57 . . 109.5 ?
C52 C57 C58 . . 112.1(8) ?
C52 C57 H66 . . 109.2 ?
C58 C57 H66 . . 109.2 ?
C52 C57 H60 . . 109.2 ?
C58 C57 H60 . . 109.2 ?
H66 C57 H60 . . 107.9 ?
C32 C58 C57 . . 112.4(7) ?
C32 C58 H61 . . 109.1 ?
C57 C58 H61 . . 109.1 ?
C32 C58 H62 . . 109.1 ?
C57 C58 H62 . . 109.1 ?
H61 C58 H62 . . 107.9 ?
C60 C59 C36 . . 113.7(7) ?
C60 C59 H69 . . 108.8 ?
C36 C59 H69 . . 108.8 ?
C60 C59 H70 . . 108.8 ?
C36 C59 H70 . . 108.8 ?
H69 C59 H70 . . 107.7 ?
C42 C60 C59 . . 109.5(7) ?
C42 C60 H68 . . 109.8 ?
C59 C60 H68 . . 109.8 ?
C42 C60 H67 . . 109.8 ?
C59 C60 H67 . . 109.8 ?
H68 C60 H67 . . 108.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O5 C2 C27 . . . . 113.3(8) ?
C3 O5 C2 C1 . . . . -108.7(8) ?
C2 O5 C3 C4 . . . . -113.1(7) ?
C27 C2 C3 O5 . . . . -101.3(9) ?
C1 C2 C3 O5 . . . . 103.4(8) ?
O5 C2 C3 C4 . . . . 100.7(8) ?
C27 C2 C3 C4 . . . . -0.6(12) ?
C1 C2 C3 C4 . . . . -155.9(8) ?
C21 O4 C4 C25 . . . . 140.0(6) ?
C21 O4 C4 C5 . . . . 22.8(8) ?
C21 O4 C4 C3 . . . . -99.6(7) ?
O5 C3 C4 O4 . . . . -32.3(8) ?
C2 C3 C4 O4 . . . . -99.5(8) ?
O5 C3 C4 C25 . . . . 90.7(8) ?
C2 C3 C4 C25 . . . . 23.5(10) ?
O5 C3 C4 C5 . . . . -146.2(6) ?
C2 C3 C4 C5 . . . . 146.7(7) ?
O4 C4 C5 C22 . . . . -170.6(6) ?
C25 C4 C5 C22 . . . . 69.4(9) ?
C3 C4 C5 C22 . . . . -53.6(9) ?
O4 C4 C5 C6 . . . . -31.6(8) ?
C25 C4 C5 C6 . . . . -151.6(6) ?
C3 C4 C5 C6 . . . . 85.4(8) ?
C22 C5 C6 C21 . . . . 158.3(7) ?
C4 C5 C6 C21 . . . . 27.6(8) ?
C22 C5 C6 C7 . . . . 41.7(10) ?
C4 C5 C6 C7 . . . . -88.9(8) ?
C22 C5 C6 C20 . . . . -85.3(9) ?
C4 C5 C6 C20 . . . . 144.1(6) ?
C5 C6 C7 C8 . . . . 173.0(7) ?
C21 C6 C7 C8 . . . . 62.8(8) ?
C20 C6 C7 C8 . . . . -57.9(9) ?
C6 C7 C8 C9 . . . . 31.4(10) ?
C7 C8 C9 C29 . . . . -2.0(12) ?
C7 C8 C9 C10 . . . . -170.7(8) ?
C11 O2 C10 O1 . . . . 177.7(8) ?
C11 O2 C10 C9 . . . . 0.4(9) ?
C29 C9 C10 O1 . . . . -175.3(10) ?
C8 C9 C10 O1 . . . . -5.0(15) ?
C29 C9 C10 O2 . . . . 1.6(10) ?
C8 C9 C10 O2 . . . . 171.8(7) ?
C10 O2 C11 C12 . . . . -120.4(8) ?
C10 O2 C11 C29 . . . . -2.0(8) ?
O2 C11 C12 C13 . . . . -179.5(6) ?
C29 C11 C12 C13 . . . . 64.4(8) ?
C11 C12 C13 C14 . . . . 173.5(7) ?
C11 C12 C13 C15 . . . . -61.7(8) ?
C14 C13 C15 C16 . . . . -71.0(8) ?
C12 C13 C15 C16 . . . . 166.1(6) ?
C14 C13 C15 C20 . . . . 160.8(7) ?
C12 C13 C15 C20 . . . . 37.9(9) ?
C13 C15 C16 C17 . . . . -74.1(8) ?
C20 C15 C16 C17 . . . . 55.9(8) ?
C15 C16 C17 C18 . . . . -52.6(9) ?
C16 C17 C18 C19 . . . . 22.4(10) ?
C16 C17 C18 C30 . . . . -160.1(7) ?
C17 C18 C19 C20 . . . . 6.2(11) ?
C30 C18 C19 C20 . . . . -171.1(7) ?
C18 C19 C20 C29 . . . . 117.4(8) ?
C18 C19 C20 C15 . . . . -3.3(10) ?
C18 C19 C20 C6 . . . . -129.5(8) ?
C16 C15 C20 C29 . . . . -143.4(6) ?
C13 C15 C20 C29 . . . . -17.6(10) ?
C16 C15 C20 C19 . . . . -27.6(8) ?
C13 C15 C20 C19 . . . . 98.1(8) ?
C16 C15 C20 C6 . . . . 97.6(7) ?
C13 C15 C20 C6 . . . . -136.6(7) ?
C5 C6 C20 C29 . . . . 178.8(7) ?
C21 C6 C20 C29 . . . . -70.6(7) ?
C7 C6 C20 C29 . . . . 50.3(8) ?
C5 C6 C20 C19 . . . . 66.7(8) ?
C21 C6 C20 C19 . . . . 177.3(6) ?
C7 C6 C20 C19 . . . . -61.9(8) ?
C5 C6 C20 C15 . . . . -58.3(9) ?
C21 C6 C20 C15 . . . . 52.3(8) ?
C7 C6 C20 C15 . . . . 173.2(6) ?
C4 O4 C21 O3 . . . . 175.1(7) ?
C4 O4 C21 C6 . . . . -5.4(8) ?
C5 C6 C21 O3 . . . . 165.1(8) ?
C7 C6 C21 O3 . . . . -75.9(10) ?
C20 C6 C21 O3 . . . . 45.1(10) ?
C5 C6 C21 O4 . . . . -14.3(8) ?
C7 C6 C21 O4 . . . . 104.7(7) ?
C20 C6 C21 O4 . . . . -134.2(6) ?
C4 C5 C22 C23 . . . . -63.4(8) ?
C6 C5 C22 C23 . . . . 167.5(7) ?
C5 C22 C23 C24 . . . . 50.9(9) ?
C22 C23 C24 C25 . . . . -44.0(11) ?
C22 C23 C24 C28 . . . . -166.5(8) ?
O4 C4 C25 C24 . . . . -170.8(6) ?
C5 C4 C25 C24 . . . . -57.6(9) ?
C3 C4 C25 C24 . . . . 69.4(8) ?
O4 C4 C25 C26 . . . . 63.5(8) ?
C5 C4 C25 C26 . . . . 176.6(6) ?
C3 C4 C25 C26 . . . . -56.4(8) ?
C28 C24 C25 C4 . . . . 166.9(7) ?
C23 C24 C25 C4 . . . . 45.7(9) ?
C28 C24 C25 C26 . . . . -69.2(9) ?
C23 C24 C25 C26 . . . . 169.6(7) ?
C4 C25 C26 C27 . . . . 68.6(8) ?
C24 C25 C26 C27 . . . . -55.3(9) ?
O5 C2 C27 C26 . . . . -56.8(9) ?
C3 C2 C27 C26 . . . . 10.2(12) ?
C1 C2 C27 C26 . . . . 165.9(7) ?
C25 C26 C27 C2 . . . . -42.6(10) ?
C10 C9 C29 C11 . . . . -2.9(10) ?
C8 C9 C29 C11 . . . . -173.1(8) ?
C10 C9 C29 C20 . . . . 170.6(8) ?
C8 C9 C29 C20 . . . . 0.3(14) ?
O2 C11 C29 C9 . . . . 3.1(9) ?
C12 C11 C29 C9 . . . . 124.0(8) ?
O2 C11 C29 C20 . . . . -170.7(7) ?
C12 C11 C29 C20 . . . . -49.7(11) ?
C19 C20 C29 C9 . . . . 92.0(10) ?
C15 C20 C29 C9 . . . . -148.4(9) ?
C6 C20 C29 C9 . . . . -25.1(11) ?
C19 C20 C29 C11 . . . . -95.4(9) ?
C15 C20 C29 C11 . . . . 24.3(11) ?
C6 C20 C29 C11 . . . . 147.5(8) ?
C33 O8 C32 C58 . . . . 112.8(8) ?
C33 O8 C32 C31 . . . . -109.4(8) ?
C32 O8 C33 C34 . . . . -113.9(7) ?
C58 C32 C33 O8 . . . . -101.7(8) ?
C31 C32 C33 O8 . . . . 102.9(8) ?
O8 C32 C33 C34 . . . . 103.2(8) ?
C58 C32 C33 C34 . . . . 1.5(12) ?
C31 C32 C33 C34 . . . . -154.0(8) ?
C51 O7 C34 C52 . . . . 143.2(7) ?
C51 O7 C34 C33 . . . . -96.7(7) ?
C51 O7 C34 C35 . . . . 26.3(8) ?
O8 C33 C34 O7 . . . . -31.2(8) ?
C32 C33 C34 O7 . . . . -100.6(8) ?
O8 C33 C34 C52 . . . . 90.4(8) ?
C32 C33 C34 C52 . . . . 21.0(11) ?
O8 C33 C34 C35 . . . . -145.4(6) ?
C32 C33 C34 C35 . . . . 145.2(7) ?
O7 C34 C35 C55 . . . . -171.9(6) ?
C52 C34 C35 C55 . . . . 69.2(9) ?
C33 C34 C35 C55 . . . . -55.3(9) ?
O7 C34 C35 C36 . . . . -32.0(7) ?
C52 C34 C35 C36 . . . . -150.9(7) ?
C33 C34 C35 C36 . . . . 84.6(8) ?
C55 C35 C36 C51 . . . . 156.7(8) ?
C34 C35 C36 C51 . . . . 25.7(8) ?
C55 C35 C36 C59 . . . . 40.8(11) ?
C34 C35 C36 C59 . . . . -90.2(8) ?
C55 C35 C36 C37 . . . . -85.5(10) ?
C34 C35 C36 C37 . . . . 143.5(6) ?
C51 C36 C37 C43 . . . . -76.1(8) ?
C35 C36 C37 C43 . . . . 171.9(7) ?
C59 C36 C37 C43 . . . . 45.4(9) ?
C51 C36 C37 C50 . . . . 170.8(6) ?
C35 C36 C37 C50 . . . . 58.8(8) ?
C59 C36 C37 C50 . . . . -67.7(8) ?
C51 C36 C37 C38 . . . . 45.6(8) ?
C35 C36 C37 C38 . . . . -66.3(9) ?
C59 C36 C37 C38 . . . . 167.2(7) ?
C43 C37 C38 C46 . . . . -143.3(7) ?
C50 C37 C38 C46 . . . . -27.0(8) ?
C36 C37 C38 C46 . . . . 97.6(8) ?
C43 C37 C38 C39 . . . . -18.6(10) ?
C50 C37 C38 C39 . . . . 97.8(8) ?
C36 C37 C38 C39 . . . . -137.7(7) ?
C46 C38 C39 C45 . . . . 155.2(8) ?
C37 C38 C39 C45 . . . . 27.7(11) ?
C46 C38 C39 C40 . . . . -81.3(8) ?
C37 C38 C39 C40 . . . . 151.2(7) ?
C44 O10 C41 O6 . . . . 176.3(9) ?
C44 O10 C41 C42 . . . . -3.0(10) ?
O6 C41 C42 C43 . . . . -174.8(11) ?
O10 C41 C42 C43 . . . . 4.4(10) ?
O6 C41 C42 C60 . . . . -4.0(17) ?
O10 C41 C42 C60 . . . . 175.2(8) ?
C41 C42 C43 C44 . . . . -4.0(10) ?
C60 C42 C43 C44 . . . . -174.8(9) ?
C41 C42 C43 C37 . . . . 174.0(8) ?
C60 C42 C43 C37 . . . . 3.2(15) ?
C50 C37 C43 C42 . . . . 97.4(10) ?
C38 C37 C43 C42 . . . . -142.2(9) ?
C36 C37 C43 C42 . . . . -19.6(12) ?
C50 C37 C43 C44 . . . . -84.8(9) ?
C38 C37 C43 C44 . . . . 35.6(11) ?
C36 C37 C43 C44 . . . . 158.2(8) ?
C41 O10 C44 C43 . . . . 0.6(9) ?
C41 O10 C44 C45 . . . . -115.1(8) ?
C42 C43 C44 O10 . . . . 2.2(10) ?
C37 C43 C44 O10 . . . . -175.9(7) ?
C42 C43 C44 C45 . . . . 120.5(8) ?
C37 C43 C44 C45 . . . . -57.6(11) ?
O10 C44 C45 C39 . . . . 174.6(7) ?
C43 C44 C45 C39 . . . . 60.7(9) ?
C40 C39 C45 C44 . . . . -173.5(7) ?
C38 C39 C45 C44 . . . . -49.3(10) ?
C37 C38 C46 C47 . . . . 54.8(9) ?
C39 C38 C46 C47 . . . . -75.5(9) ?
C38 C46 C47 C48 . . . . -51.8(9) ?
C46 C47 C48 C50 . . . . 22.8(11) ?
C46 C47 C48 C49 . . . . -158.5(7) ?
C49 C48 C50 C37 . . . . -174.4(7) ?
C47 C48 C50 C37 . . . . 4.3(12) ?
C43 C37 C50 C48 . . . . 118.6(8) ?
C38 C37 C50 C48 . . . . -1.6(10) ?
C36 C37 C50 C48 . . . . -127.2(8) ?
C34 O7 C51 O9 . . . . 171.2(7) ?
C34 O7 C51 C36 . . . . -10.1(8) ?
C35 C36 C51 O9 . . . . 167.8(8) ?
C59 C36 C51 O9 . . . . -74.6(10) ?
C37 C36 C51 O9 . . . . 48.0(10) ?
C35 C36 C51 O7 . . . . -10.8(8) ?
C59 C36 C51 O7 . . . . 106.8(7) ?
C37 C36 C51 O7 . . . . -130.5(6) ?
O7 C34 C52 C57 . . . . 65.4(9) ?
C33 C34 C52 C57 . . . . -53.3(9) ?
C35 C34 C52 C57 . . . . 178.4(7) ?
O7 C34 C52 C53 . . . . -169.9(7) ?
C33 C34 C52 C53 . . . . 71.4(9) ?
C35 C34 C52 C53 . . . . -56.9(9) ?
C34 C52 C53 C56 . . . . 172.3(8) ?
C57 C52 C53 C56 . . . . -65.1(10) ?
C34 C52 C53 C54 . . . . 47.1(10) ?
C57 C52 C53 C54 . . . . 169.7(8) ?
C56 C53 C54 C55 . . . . -171.8(9) ?
C52 C53 C54 C55 . . . . -46.3(12) ?
C36 C35 C55 C54 . . . . 169.0(8) ?
C34 C35 C55 C54 . . . . -62.6(9) ?
C53 C54 C55 C35 . . . . 52.0(10) ?
C34 C52 C57 C58 . . . . 66.8(10) ?
C53 C52 C57 C58 . . . . -54.7(10) ?
O8 C32 C58 C57 . . . . -58.0(10) ?
C33 C32 C58 C57 . . . . 8.8(12) ?
C31 C32 C58 C57 . . . . 164.8(8) ?
C52 C57 C58 C32 . . . . -41.9(11) ?
C51 C36 C59 C60 . . . . 62.1(8) ?
C35 C36 C59 C60 . . . . 172.6(7) ?
C37 C36 C59 C60 . . . . -60.1(9) ?
C43 C42 C60 C59 . . . . -12.8(13) ?
C41 C42 C60 C59 . . . . 178.0(8) ?
C36 C59 C60 C42 . . . . 40.8(10) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O2 2_656 0.98 2.60 3.343(11) 132.4 ?
C3 H19 O3 2_656 1.00 2.63 3.630(9) 174.0 ?
C11 H2 O10 . 1.00 2.47 3.401(11) 153.9 ?
C33 H63 O9 2_655 1.00 2.50 3.424(10) 154.1 ?

