# 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_cu_sixd30_0m
_database_code_depnum_ccdc_archive 'CCDC 2059944'
loop_
_audit_author_name
_audit_author_address
'Dai Jia-Meng'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-01-31 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Xerophiluspuin A'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 O5'
_chemical_formula_sum            'C40 H60 O5'
_chemical_formula_weight         620.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'
'-x, y+1/2, -z'

_cell_length_a                   10.6576(2)
_cell_length_b                   7.68660(10)
_cell_length_c                   21.0221(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7830(10)
_cell_angle_gamma                90
_cell_volume                     1701.95(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      4.20
_cell_measurement_theta_max      68.80

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   0.2915
_exptl_transmission_factor_max   0.5854
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16771
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         69.360
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             5769
_reflns_number_gt                5697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.851
_reflns_Friedel_fraction_full    0.876

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²+0.1786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0057(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5769
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6954(5) 0.0057(8) 0.5871(3) 0.0939(17) Uani 1 1 d . . . . .
H1A H 0.6604 0.0140 0.5423 0.141 Uiso 1 1 calc R U . . .
H1B H 0.6472 -0.0765 0.6078 0.141 Uiso 1 1 calc R U . . .
H1C H 0.7821 -0.0323 0.5912 0.141 Uiso 1 1 calc R U . . .
O2 O 0.2905(3) 0.7518(3) 0.72680(12) 0.0640(6) Uani 1 1 d . . . . .
O3 O 0.0339(2) 0.5849(4) 0.68355(11) 0.0596(6) Uani 1 1 d . . . . .
H3 H 0.0415 0.5711 0.7226 0.089 Uiso 1 1 calc R U . . .
O4 O 0.11810(19) 0.5274(3) 0.81572(10) 0.0526(5) Uani 1 1 d . . . . .
O5 O 0.1896(2) 0.6441(3) 0.93845(11) 0.0498(5) Uani 1 1 d . . . . .
H5 H 0.1477 0.6466 0.9023 0.075 Uiso 1 1 calc R U . . .
O1 O 0.4161(3) 0.3250(6) 1.20377(13) 0.0862(9) Uani 1 1 d . . . . .
H1 H 0.4929 0.3308 1.2159 0.129 Uiso 1 1 calc R U . . .
C2 C 0.3933(3) 0.2922(5) 1.13710(15) 0.0590(8) Uani 1 1 d . . . . .
H2A H 0.4005 0.1684 1.1296 0.071 Uiso 1 1 calc R U . . .
H2B H 0.4569 0.3514 1.1166 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2600(3) 0.3552(4) 1.10674(13) 0.0431(6) Uani 1 1 d . . . . .
C4 C 0.2434(2) 0.3644(3) 1.03189(12) 0.0349(5) Uani 1 1 d . . . . .
H4 H 0.1629 0.4260 1.0195 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2261(2) 0.1902(3) 0.99376(12) 0.0331(5) Uani 1 1 d . . . . .
C6 C 0.1839(2) 0.2416(3) 0.92155(11) 0.0326(5) Uani 1 1 d . . . . .
H6 H 0.1026 0.3018 0.9207 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2719(2) 0.3759(3) 0.89386(12) 0.0346(5) Uani 1 1 d . . . . .
C8 C 0.2054(2) 0.4233(4) 0.82667(13) 0.0383(6) Uani 1 1 d . . . . .
C9 C 0.2604(2) 0.3224(3) 0.77472(12) 0.0398(6) Uani 1 1 d . . . . .
C10 C 0.3463(3) 0.4532(4) 0.74253(13) 0.0400(6) Uani 1 1 d . . . . .
H10 H 0.4170 0.4960 0.7739 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3938(3) 0.3686(4) 0.68543(12) 0.0405(6) Uani 1 1 d . . . . .
C12 C 0.5332(3) 0.3749(4) 0.67588(13) 0.0440(6) Uani 1 1 d . . . . .
C13 C 0.5517(3) 0.2236(4) 0.62913(14) 0.0496(7) Uani 1 1 d . . . . .
H13 H 0.5241 0.1190 0.6498 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6900(4) 0.1849(5) 0.61902(18) 0.0620(9) Uani 1 1 d . . . . .
C15 C 0.7741(3) 0.1716(6) 0.6854(2) 0.0675(10) Uani 1 1 d . . . . .
H15A H 0.7521 0.0662 0.7065 0.081 Uiso 1 1 calc R U . . .
H15B H 0.8621 0.1619 0.6790 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5544(3) 0.5597(5) 0.65051(18) 0.0603(8) Uani 1 1 d . . . . .
H16A H 0.5259 0.6444 0.6787 0.090 Uiso 1 1 calc R U . . .
H16B H 0.5074 0.5727 0.6080 0.090 Uiso 1 1 calc R U . . .
H16C H 0.6432 0.5768 0.6491 0.090 Uiso 1 1 calc R U . . .
C17 C 0.6231(3) 0.3470(5) 0.73956(14) 0.0524(7) Uani 1 1 d . . . . .
H17A H 0.6169 0.4458 0.7676 0.063 Uiso 1 1 calc R U . . .
H17B H 0.5967 0.2442 0.7608 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7613(3) 0.3250(6) 0.72911(16) 0.0602(8) Uani 1 1 d . . . . .
H18A H 0.7896 0.4301 0.7100 0.072 Uiso 1 1 calc R U . . .
H18B H 0.8147 0.3069 0.7702 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2645(3) 0.6018(4) 0.71277(13) 0.0450(6) Uani 1 1 d . . . . .
C20 C 0.1499(3) 0.5427(4) 0.66199(13) 0.0475(6) Uani 1 1 d . . . . .
C21 C 0.1479(3) 0.6371(5) 0.59654(15) 0.0554(8) Uani 1 1 d . . . . .
H21 H 0.2292 0.6154 0.5817 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1317(6) 0.8335(6) 0.6021(2) 0.0912(16) Uani 1 1 d . . . . .
H22A H 0.0488 0.8584 0.6123 0.137 Uiso 1 1 calc R U . . .
H22B H 0.1411 0.8876 0.5619 0.137 Uiso 1 1 calc R U . . .
H22C H 0.1950 0.8779 0.6355 0.137 Uiso 1 1 calc R U . . .
C23 C 0.0428(4) 0.5678(7) 0.54588(18) 0.0740(11) Uani 1 1 d . . . . .
H23A H 0.0414 0.6324 0.5067 0.111 Uiso 1 1 calc R U . . .
H23B H -0.0374 0.5799 0.5609 0.111 Uiso 1 1 calc R U . . .
H23C H 0.0581 0.4472 0.5380 0.111 Uiso 1 1 calc R U . . .
C24 C 0.1683(3) 0.3424(4) 0.65632(13) 0.0459(6) Uani 1 1 d . . . . .
H24 H 0.1047 0.2947 0.6222 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1581(3) 0.2535(4) 0.72076(14) 0.0463(6) Uani 1 1 d . . . . .
H25A H 0.1682 0.1289 0.7164 0.056 Uiso 1 1 calc R U . . .
H25B H 0.0746 0.2750 0.7321 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1549(3) 0.2371(5) 1.12594(15) 0.0519(7) Uani 1 1 d . . . . .
H26A H 0.1739 0.2141 1.1718 0.062 Uiso 1 1 calc R U . . .
H26B H 0.0750 0.2997 1.1182 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1386(3) 0.0651(4) 1.09071(15) 0.0483(7) Uani 1 1 d . . . . .
H27A H 0.0669 0.0035 1.1034 0.058 Uiso 1 1 calc R U . . .
H27B H 0.2138 -0.0055 1.1031 0.058 Uiso 1 1 calc R U . . .
C28 C 0.1168(2) 0.0891(4) 1.01763(13) 0.0403(6) Uani 1 1 d . . . . .
H28A H 0.0378 0.1515 1.0050 0.048 Uiso 1 1 calc R U . . .
H28B H 0.1086 -0.0242 0.9971 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2393(4) 0.5379(5) 1.13234(16) 0.0579(7) Uani 1 1 d . . . . .
H29A H 0.2280 0.5306 1.1767 0.087 Uiso 1 1 calc R U . . .
H29B H 0.1650 0.5886 1.1077 0.087 Uiso 1 1 calc R U . . .
H29C H 0.3118 0.6091 1.1287 0.087 Uiso 1 1 calc R U . . .
C30 C 0.3422(2) 0.4801(4) 1.00696(13) 0.0397(6) Uani 1 1 d . . . . .
H30A H 0.3571 0.5827 1.0339 0.048 Uiso 1 1 calc R U . . .
H30B H 0.4217 0.4172 1.0095 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2983(2) 0.5352(4) 0.93792(13) 0.0387(5) Uani 1 1 d . . . . .
H31 H 0.3657 0.6044 0.9233 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3437(2) 0.0705(4) 1.00371(13) 0.0413(6) Uani 1 1 d . . . . .
H32A H 0.3353 -0.0164 0.9705 0.062 Uiso 1 1 calc R U . . .
H32B H 0.3503 0.0151 1.0450 0.062 Uiso 1 1 calc R U . . .
H32C H 0.4186 0.1385 1.0018 0.062 Uiso 1 1 calc R U . . .
C33 C 0.1554(3) 0.0896(3) 0.87317(13) 0.0403(5) Uani 1 1 d . . . . .
H33A H 0.1300 -0.0104 0.8963 0.048 Uiso 1 1 calc R U . . .
H33B H 0.0833 0.1224 0.8415 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2637(3) 0.0327(4) 0.83705(14) 0.0468(6) Uani 1 1 d . . . . .
H34A H 0.2280 -0.0330 0.7992 0.056 Uiso 1 1 calc R U . . .
H34B H 0.3203 -0.0441 0.8646 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3417(3) 0.1859(4) 0.81598(14) 0.0429(6) Uani 1 1 d . . . . .
H35 H 0.4109 0.1440 0.7942 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3934(2) 0.2891(4) 0.87684(13) 0.0397(6) Uani 1 1 d . . . . .
H36A H 0.4551 0.3753 0.8682 0.048 Uiso 1 1 calc R U . . .
H36B H 0.4320 0.2128 0.9111 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3001(3) 0.3131(4) 0.64032(13) 0.0440(6) Uani 1 1 d . . . . .
C38 C 0.3214(3) 0.2318(5) 0.57810(14) 0.0559(8) Uani 1 1 d . . . . .
H38A H 0.2675 0.2893 0.5430 0.067 Uiso 1 1 calc R U . . .
H38B H 0.2962 0.1105 0.5780 0.067 Uiso 1 1 calc R U . . .
C39 C 0.4579(3) 0.2424(5) 0.56630(15) 0.0598(8) Uani 1 1 d . . . . .
H39A H 0.4718 0.3532 0.5465 0.072 Uiso 1 1 calc R U . . .
H39B H 0.4736 0.1509 0.5367 0.072 Uiso 1 1 calc R U . . .
C40 C 0.7446(4) 0.3201(8) 0.5763(2) 0.0864(14) Uani 1 1 d . . . . .
H40A H 0.8292 0.2868 0.5709 0.130 Uiso 1 1 calc R U . . .
H40B H 0.7467 0.4324 0.5965 0.130 Uiso 1 1 calc R U . . .
H40C H 0.6920 0.3252 0.5350 0.130 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C14 1.537(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C19 1.211(4) . ?
O3 C20 1.418(4) . ?
O3 H3 0.8200 . ?
O4 C8 1.222(3) . ?
O5 C31 1.431(3) . ?
O5 H5 0.8200 . ?
O1 C2 1.408(4) . ?
O1 H1 0.8200 . ?
C2 C3 1.544(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C29 1.532(5) . ?
C3 C26 1.542(4) . ?
C3 C4 1.558(3) . ?
C4 C30 1.531(3) . ?
C4 C5 1.557(3) . ?
C4 H4 0.9800 . ?
C5 C32 1.542(3) . ?
C5 C28 1.547(3) . ?
C5 C6 1.567(3) . ?
C6 C33 1.548(3) . ?
C6 C7 1.565(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.525(4) . ?
C7 C31 1.536(4) . ?
C7 C36 1.546(3) . ?
C8 C9 1.528(3) . ?
C9 C35 1.540(4) . ?
C9 C25 1.542(4) . ?
C9 C10 1.580(3) . ?
C10 C19 1.513(4) . ?
C10 C11 1.519(4) . ?
C10 H10 0.9800 . ?
C11 C37 1.338(4) . ?
C11 C12 1.530(4) . ?
C12 C17 1.538(4) . ?
C12 C16 1.546(4) . ?
C12 C13 1.554(4) . ?
C13 C39 1.536(5) . ?
C13 C14 1.550(5) . ?
C13 H13 0.9800 . ?
C14 C15 1.542(6) . ?
C14 C40 1.545(6) . ?
C15 C18 1.514(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.561(4) . ?
C20 C21 1.553(4) . ?
C20 C24 1.559(5) . ?
C21 C23 1.519(5) . ?
C21 C22 1.525(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C37 1.510(4) . ?
C24 C25 1.536(4) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.512(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.529(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.515(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.539(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.545(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.534(4) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.498(4) . ?
C38 C39 1.515(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C14 C1 H1A 109.5 . . ?
C14 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C14 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 O3 H3 109.5 . . ?
C31 O5 H5 109.5 . . ?
C2 O1 H1 109.5 . . ?
O1 C2 C3 111.3(3) . . ?
O1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C29 C3 C26 107.4(2) . . ?
C29 C3 C2 108.3(3) . . ?
C26 C3 C2 111.5(3) . . ?
C29 C3 C4 108.2(2) . . ?
C26 C3 C4 108.4(2) . . ?
C2 C3 C4 112.8(2) . . ?
C30 C4 C5 110.92(19) . . ?
C30 C4 C3 113.2(2) . . ?
C5 C4 C3 117.8(2) . . ?
C30 C4 H4 104.4 . . ?
C5 C4 H4 104.4 . . ?
C3 C4 H4 104.4 . . ?
C32 C5 C28 107.1(2) . . ?
C32 C5 C4 114.4(2) . . ?
C28 C5 C4 107.51(19) . . ?
C32 C5 C6 112.89(19) . . ?
C28 C5 C6 108.78(19) . . ?
C4 C5 C6 106.00(19) . . ?
C33 C6 C7 108.78(18) . . ?
C33 C6 C5 116.4(2) . . ?
C7 C6 C5 115.29(19) . . ?
C33 C6 H6 105.1 . . ?
C7 C6 H6 105.1 . . ?
C5 C6 H6 105.1 . . ?
C8 C7 C31 112.6(2) . . ?
C8 C7 C36 100.14(18) . . ?
C31 C7 C36 113.6(2) . . ?
C8 C7 C6 106.40(19) . . ?
C31 C7 C6 111.52(18) . . ?
C36 C7 C6 111.8(2) . . ?
O4 C8 C7 124.3(2) . . ?
O4 C8 C9 124.2(2) . . ?
C7 C8 C9 111.5(2) . . ?
C8 C9 C35 100.8(2) . . ?
C8 C9 C25 113.2(2) . . ?
C35 C9 C25 117.0(2) . . ?
C8 C9 C10 107.1(2) . . ?
C35 C9 C10 111.2(2) . . ?
C25 C9 C10 107.1(2) . . ?
C19 C10 C11 103.7(2) . . ?
C19 C10 C9 108.8(2) . . ?
C11 C10 C9 110.5(2) . . ?
C19 C10 H10 111.2 . . ?
C11 C10 H10 111.2 . . ?
C9 C10 H10 111.2 . . ?
C37 C11 C10 113.2(2) . . ?
C37 C11 C12 123.5(2) . . ?
C10 C11 C12 122.5(2) . . ?
C11 C12 C17 111.7(2) . . ?
C11 C12 C16 105.7(3) . . ?
C17 C12 C16 108.9(3) . . ?
C11 C12 C13 106.2(2) . . ?
C17 C12 C13 108.9(3) . . ?
C16 C12 C13 115.5(2) . . ?
C39 C13 C14 114.0(3) . . ?
C39 C13 C12 110.2(3) . . ?
C14 C13 C12 116.4(3) . . ?
C39 C13 H13 105.0 . . ?
C14 C13 H13 105.0 . . ?
C12 C13 H13 105.0 . . ?
C1 C14 C15 106.3(4) . . ?
C1 C14 C40 107.9(4) . . ?
C15 C14 C40 110.6(4) . . ?
C1 C14 C13 109.4(3) . . ?
C15 C14 C13 108.8(3) . . ?
C40 C14 C13 113.7(4) . . ?
C18 C15 C14 113.8(3) . . ?
C18 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C18 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C12 112.0(2) . . ?
C18 C17 H17A 109.2 . . ?
C12 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C12 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C15 C18 C17 110.5(3) . . ?
C15 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O2 C19 C10 121.4(3) . . ?
O2 C19 C20 124.7(3) . . ?
C10 C19 C20 113.8(2) . . ?
O3 C20 C21 106.3(2) . . ?
O3 C20 C24 112.1(2) . . ?
C21 C20 C24 112.3(3) . . ?
O3 C20 C19 110.1(2) . . ?
C21 C20 C19 111.9(2) . . ?
C24 C20 C19 104.2(2) . . ?
C23 C21 C22 108.7(4) . . ?
C23 C21 C20 111.5(3) . . ?
C22 C21 C20 112.4(3) . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C20 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C37 C24 C25 108.9(2) . . ?
C37 C24 C20 107.3(2) . . ?
C25 C24 C20 110.2(2) . . ?
C37 C24 H24 110.2 . . ?
C25 C24 H24 110.2 . . ?
C20 C24 H24 110.2 . . ?
C24 C25 C9 111.0(2) . . ?
C24 C25 H25A 109.4 . . ?
C9 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C9 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C3 114.9(2) . . ?
C27 C26 H26A 108.6 . . ?
C3 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C3 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 112.0(2) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C5 112.3(2) . . ?
C27 C28 H28A 109.1 . . ?
C5 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C5 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C4 111.3(2) . . ?
C31 C30 H30A 109.4 . . ?
C4 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C4 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O5 C31 C30 106.7(2) . . ?
O5 C31 C7 113.4(2) . . ?
C30 C31 C7 110.9(2) . . ?
O5 C31 H31 108.6 . . ?
C30 C31 H31 108.6 . . ?
C7 C31 H31 108.6 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C6 116.9(2) . . ?
C34 C33 H33A 108.1 . . ?
C6 C33 H33A 108.1 . . ?
C34 C33 H33B 108.1 . . ?
C6 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 113.7(2) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C9 102.5(2) . . ?
C36 C35 C34 107.2(2) . . ?
C9 C35 C34 113.6(2) . . ?
C36 C35 H35 111.1 . . ?
C9 C35 H35 111.1 . . ?
C34 C35 H35 111.1 . . ?
C35 C36 C7 102.1(2) . . ?
C35 C36 H36A 111.4 . . ?
C7 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C7 C36 H36B 111.4 . . ?
H36A C36 H36B 109.2 . . ?
C11 C37 C38 123.7(3) . . ?
C11 C37 C24 114.4(2) . . ?
C38 C37 C24 121.8(3) . . ?
C37 C38 C39 113.5(3) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C13 111.7(2) . . ?
C38 C39 H39A 109.3 . . ?
C13 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C13 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C14 C40 H40A 109.5 . . ?
C14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C29 45.9(4) . . . . ?
O1 C2 C3 C26 -72.1(4) . . . . ?
O1 C2 C3 C4 165.6(3) . . . . ?
C29 C3 C4 C30 63.3(3) . . . . ?
C26 C3 C4 C30 179.4(2) . . . . ?
C2 C3 C4 C30 -56.6(3) . . . . ?
C29 C3 C4 C5 -165.0(2) . . . . ?
C26 C3 C4 C5 -48.8(3) . . . . ?
C2 C3 C4 C5 75.2(3) . . . . ?
C30 C4 C5 C32 66.3(3) . . . . ?
C3 C4 C5 C32 -66.5(3) . . . . ?
C30 C4 C5 C28 -174.9(2) . . . . ?
C3 C4 C5 C28 52.3(3) . . . . ?
C30 C4 C5 C6 -58.7(2) . . . . ?
C3 C4 C5 C6 168.47(19) . . . . ?
C32 C5 C6 C33 56.1(3) . . . . ?
C28 C5 C6 C33 -62.5(3) . . . . ?
C4 C5 C6 C33 -177.88(18) . . . . ?
C32 C5 C6 C7 -73.0(3) . . . . ?
C28 C5 C6 C7 168.3(2) . . . . ?
C4 C5 C6 C7 52.9(2) . . . . ?
C33 C6 C7 C8 53.9(2) . . . . ?
C5 C6 C7 C8 -173.30(19) . . . . ?
C33 C6 C7 C31 177.0(2) . . . . ?
C5 C6 C7 C31 -50.2(3) . . . . ?
C33 C6 C7 C36 -54.5(3) . . . . ?
C5 C6 C7 C36 78.3(2) . . . . ?
C31 C7 C8 O4 -42.6(3) . . . . ?
C36 C7 C8 O4 -163.6(3) . . . . ?
C6 C7 C8 O4 79.9(3) . . . . ?
C31 C7 C8 C9 138.2(2) . . . . ?
C36 C7 C8 C9 17.2(3) . . . . ?
C6 C7 C8 C9 -99.3(2) . . . . ?
O4 C8 C9 C35 -167.4(3) . . . . ?
C7 C8 C9 C35 11.8(3) . . . . ?
O4 C8 C9 C25 -41.6(4) . . . . ?
C7 C8 C9 C25 137.6(2) . . . . ?
O4 C8 C9 C10 76.2(3) . . . . ?
C7 C8 C9 C10 -104.6(2) . . . . ?
C8 C9 C10 C19 -60.7(3) . . . . ?
C35 C9 C10 C19 -170.0(2) . . . . ?
C25 C9 C10 C19 61.0(3) . . . . ?
C8 C9 C10 C11 -174.0(2) . . . . ?
C35 C9 C10 C11 76.7(3) . . . . ?
C25 C9 C10 C11 -52.3(3) . . . . ?
C19 C10 C11 C37 -58.5(3) . . . . ?
C9 C10 C11 C37 58.0(3) . . . . ?
C19 C10 C11 C12 111.8(3) . . . . ?
C9 C10 C11 C12 -131.7(3) . . . . ?
C37 C11 C12 C17 -149.4(3) . . . . ?
C10 C11 C12 C17 41.3(4) . . . . ?
C37 C11 C12 C16 92.3(3) . . . . ?
C10 C11 C12 C16 -77.0(3) . . . . ?
C37 C11 C12 C13 -30.9(4) . . . . ?
C10 C11 C12 C13 159.9(3) . . . . ?
C11 C12 C13 C39 56.5(3) . . . . ?
C17 C12 C13 C39 176.9(2) . . . . ?
C16 C12 C13 C39 -60.2(3) . . . . ?
C11 C12 C13 C14 -171.6(3) . . . . ?
C17 C12 C13 C14 -51.2(3) . . . . ?
C16 C12 C13 C14 71.6(4) . . . . ?
C39 C13 C14 C1 -65.1(5) . . . . ?
C12 C13 C14 C1 164.9(4) . . . . ?
C39 C13 C14 C15 179.3(3) . . . . ?
C12 C13 C14 C15 49.2(4) . . . . ?
C39 C13 C14 C40 55.6(4) . . . . ?
C12 C13 C14 C40 -74.5(4) . . . . ?
C1 C14 C15 C18 -169.2(3) . . . . ?
C40 C14 C15 C18 74.0(4) . . . . ?
C13 C14 C15 C18 -51.5(4) . . . . ?
C11 C12 C17 C18 171.2(3) . . . . ?
C16 C12 C17 C18 -72.4(3) . . . . ?
C13 C12 C17 C18 54.3(4) . . . . ?
C14 C15 C18 C17 57.6(4) . . . . ?
C12 C17 C18 C15 -58.8(4) . . . . ?
C11 C10 C19 O2 -117.7(3) . . . . ?
C9 C10 C19 O2 124.7(3) . . . . ?
C11 C10 C19 C20 60.3(3) . . . . ?
C9 C10 C19 C20 -57.4(3) . . . . ?
O2 C19 C20 O3 -66.1(4) . . . . ?
C10 C19 C20 O3 116.0(3) . . . . ?
O2 C19 C20 C21 52.0(4) . . . . ?
C10 C19 C20 C21 -125.9(3) . . . . ?
O2 C19 C20 C24 173.5(3) . . . . ?
C10 C19 C20 C24 -4.4(3) . . . . ?
O3 C20 C21 C23 -64.5(4) . . . . ?
C24 C20 C21 C23 58.4(4) . . . . ?
C19 C20 C21 C23 175.2(3) . . . . ?
O3 C20 C21 C22 57.8(4) . . . . ?
C24 C20 C21 C22 -179.2(4) . . . . ?
C19 C20 C21 C22 -62.4(4) . . . . ?
O3 C20 C24 C37 -173.9(2) . . . . ?
C21 C20 C24 C37 66.5(3) . . . . ?
C19 C20 C24 C37 -54.8(3) . . . . ?
O3 C20 C24 C25 -55.5(3) . . . . ?
C21 C20 C24 C25 -175.1(2) . . . . ?
C19 C20 C24 C25 63.6(3) . . . . ?
C37 C24 C25 C9 57.2(3) . . . . ?
C20 C24 C25 C9 -60.1(3) . . . . ?
C8 C9 C25 C24 114.0(3) . . . . ?
C35 C9 C25 C24 -129.4(3) . . . . ?
C10 C9 C25 C24 -3.8(3) . . . . ?
C29 C3 C26 C27 164.9(3) . . . . ?
C2 C3 C26 C27 -76.6(3) . . . . ?
C4 C3 C26 C27 48.1(3) . . . . ?
C3 C26 C27 C28 -54.7(3) . . . . ?
C26 C27 C28 C5 57.6(3) . . . . ?
C32 C5 C28 C27 69.1(3) . . . . ?
C4 C5 C28 C27 -54.2(3) . . . . ?
C6 C5 C28 C27 -168.6(2) . . . . ?
C5 C4 C30 C31 64.3(3) . . . . ?
C3 C4 C30 C31 -160.6(2) . . . . ?
C4 C30 C31 O5 65.7(3) . . . . ?
C4 C30 C31 C7 -58.2(3) . . . . ?
C8 C7 C31 O5 49.7(3) . . . . ?
C36 C7 C31 O5 162.7(2) . . . . ?
C6 C7 C31 O5 -69.8(3) . . . . ?
C8 C7 C31 C30 169.73(19) . . . . ?
C36 C7 C31 C30 -77.3(2) . . . . ?
C6 C7 C31 C30 50.2(3) . . . . ?
C7 C6 C33 C34 36.5(3) . . . . ?
C5 C6 C33 C34 -95.7(3) . . . . ?
C6 C33 C34 C35 -39.7(3) . . . . ?
C8 C9 C35 C36 -36.5(2) . . . . ?
C25 C9 C35 C36 -159.7(2) . . . . ?
C10 C9 C35 C36 76.8(2) . . . . ?
C8 C9 C35 C34 78.8(3) . . . . ?
C25 C9 C35 C34 -44.4(3) . . . . ?
C10 C9 C35 C34 -167.9(2) . . . . ?
C33 C34 C35 C36 57.0(3) . . . . ?
C33 C34 C35 C9 -55.5(3) . . . . ?
C9 C35 C36 C7 48.9(2) . . . . ?
C34 C35 C36 C7 -70.9(3) . . . . ?
C8 C7 C36 C35 -39.5(2) . . . . ?
C31 C7 C36 C35 -159.8(2) . . . . ?
C6 C7 C36 C35 72.8(2) . . . . ?
C10 C11 C37 C38 177.4(3) . . . . ?
C12 C11 C37 C38 7.2(5) . . . . ?
C10 C11 C37 C24 -1.3(4) . . . . ?
C12 C11 C37 C24 -171.5(3) . . . . ?
C25 C24 C37 C11 -56.8(3) . . . . ?
C20 C24 C37 C11 62.4(3) . . . . ?
C25 C24 C37 C38 124.4(3) . . . . ?
C20 C24 C37 C38 -116.3(3) . . . . ?
C11 C37 C38 C39 -8.6(5) . . . . ?
C24 C37 C38 C39 170.0(3) . . . . ?
C37 C38 C39 C13 35.6(5) . . . . ?
C14 C13 C39 C38 164.8(3) . . . . ?
C12 C13 C39 C38 -62.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82 2.51 3.291(4) 159.6 2_647
O5 H5 O4 0.82 2.02 2.728(3) 144.3 .
O3 H3 O4 0.82 2.03 2.821(3) 161.9 .
O3 H3 O4 0.82 2.03 2.821(3) 161.9 .
O5 H5 O4 0.82 2.02 2.728(3) 144.3 .
O1 H1 O2 0.82 2.51 3.291(4) 159.6 2_647

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_sp35e343
_database_code_depnum_ccdc_archive 'CCDC 2129362'
loop_
_audit_author_name
_audit_author_address
'Xiao-Nian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            sp35e343
_chemical_formula_moiety         'C40 H54 O7'
_chemical_formula_sum            'C40 H54 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         646.83
_chemical_absolute_configuration rm

_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                   11.8280(11)
_cell_length_b                   7.7673(8)
_cell_length_c                   18.926(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.109(6)
_cell_angle_gamma                90
_cell_volume                     1736.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8974
_cell_measurement_theta_min      2.3380
_cell_measurement_theta_max      70.7360
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700

_exptl_absorpt_coefficient_mu    0.663
_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  0.56
_exptl_absorpt_correction_T_max  0.96

_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            23902
_diffrn_reflns_av_R_equivalents  0.2120
_diffrn_reflns_av_unetI/netI     0.1691
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         70.73
_diffrn_reflns_theta_full        70.73
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             6476
_reflns_number_gt                3627
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_gt          0.2852
_refine_ls_wR_factor_ref         0.3370
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_number_reflns         6476
_refine_ls_number_parameters     434
_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)+(0.1757P)²+0.4915P] 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         0.390
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 936 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)

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 0.4040(5) 0.5777(8) 0.5417(4) 0.0531(19) Uani d . . . 1 . .
O O2 0.3729(6) 0.7825(8) 0.4571(4) 0.056(2) Uani d . . . 1 . .
H H52 0.359524 0.870277 0.481167 0.083 Uiso calc U . R 1 . .
O O3 0.1391(6) 0.7909(8) 0.4873(4) 0.059(2) Uani d . . . 1 . .
H H53 0.123075 0.74754 0.447349 0.089 Uiso calc U . R 1 . .
O O4 0.2804(6) 0.0777(8) 0.5866(4) 0.066(2) Uani d . . . 1 . .
O O5 0.1452(6) 0.6044(9) 0.3625(4) 0.059(2) Uani d . . . 1 . .
O O6 0.2348(7) 0.8741(9) 0.2562(4) 0.074(3) Uani d . . . 1 . .
O O7 0.0469(6) 0.6432(10) 0.2149(4) 0.062(2) Uani d . . . 1 . .
H H54 0.056549 0.642075 0.259167 0.093 Uiso calc U . R 1 . .
C C1 0.6976(12) 0.2417(17) 0.0772(8) 0.077(4) Uani d . . . 1 . .
H H32 0.658302 0.228973 0.030591 0.115 Uiso calc U . R 1 . .
H H31 0.67117 0.152961 0.10921 0.115 Uiso calc U . R 1 . .
H H1 0.779351 0.22915 0.072692 0.115 Uiso calc U . R 1 . .
C C2 0.6726(9) 0.4204(15) 0.1072(6) 0.059(3) Uani d . . . 1 . .
C C3 0.5470(9) 0.4297(13) 0.1276(6) 0.059(3) Uani d . . . 1 . .
H H27 0.534674 0.324308 0.156499 0.07 Uiso calc U . R 1 . .
C C4 0.5123(9) 0.5810(15) 0.1733(6) 0.066(3) Uani d . . . 1 . .
C C5 0.3923(9) 0.5422(14) 0.1930(6) 0.060(3) Uani d . . . 1 . .
C C6 0.3415(8) 0.6138(14) 0.2598(5) 0.058(3) Uani d . . . 1 . .
H H43 0.399518 0.678029 0.289845 0.069 Uiso calc U . R 1 . .
C C7 0.2907(8) 0.4551(13) 0.3022(5) 0.053(3) Uani d . . . 1 . .
C C8 0.2369(9) 0.5343(11) 0.3654(6) 0.055(3) Uani d . . . 1 . .
C C9 0.3116(8) 0.4967(10) 0.4316(5) 0.047(3) Uani d . . . 1 . .
C C10 0.3236(8) 0.6374(10) 0.4876(6) 0.052(3) Uani d . . . 1 . .
C C11 0.2172(8) 0.6814(11) 0.5262(5) 0.050(3) Uani d . . . 1 . .
H H20 0.243045 0.746621 0.569694 0.06 Uiso calc U . R 1 . .
C C12 0.1650(8) 0.5156(11) 0.5514(5) 0.050(3) Uani d . . . 1 . .
H H12 0.102168 0.489344 0.515545 0.059 Uiso calc U . R 1 . .
C C13 0.1089(9) 0.5276(14) 0.6214(7) 0.062(3) Uani d . . . 1 . .
C C14 0.0061(9) 0.6481(16) 0.6110(6) 0.064(3) Uani d . . . 1 . .
H H13 -0.037477 0.646238 0.653578 0.096 Uiso calc U . R 1 . .
H H2 -0.041906 0.609349 0.570281 0.096 Uiso calc U . R 1 . .
H H14 0.032351 0.765674 0.602573 0.096 Uiso calc U . R 1 . .
C C15 0.7492(10) 0.4428(18) 0.1749(6) 0.071(3) Uani d . . . 1 . .
H H3 0.745178 0.336984 0.203782 0.085 Uiso calc U . R 1 . .
H H51 0.82851 0.45616 0.161472 0.085 Uiso calc U . R 1 . .
C C16 0.7184(10) 0.595(2) 0.2193(6) 0.083(4) Uani d . . . 1 . .
H H50 0.730176 0.702158 0.192447 0.099 Uiso calc U . R 1 . .
H H49 0.769246 0.598205 0.262613 0.099 Uiso calc U . R 1 . .
C C17 0.5958(9) 0.587(2) 0.2403(6) 0.076(4) Uani d . . . 1 . .
H H48 0.579004 0.689539 0.269035 0.092 Uiso calc U . R 1 . .
H H47 0.584814 0.483443 0.269577 0.092 Uiso calc U . R 1 . .
C C18 0.3854(8) 0.3386(13) 0.3371(5) 0.050(2) Uani d . . . 1 . .
H H4 0.447932 0.320249 0.304378 0.059 Uiso calc U . R 1 . .
C C19 0.4265(8) 0.4488(13) 0.4021(5) 0.056(3) Uani d . . . 1 . .
H H5 0.474038 0.380849 0.436633 0.067 Uiso calc U . R 1 . .
H H6 0.468824 0.551979 0.387911 0.067 Uiso calc U . R 1 . .
C C20 0.2582(8) 0.3342(11) 0.4648(5) 0.051(3) Uani d . . . 1 . .
H H11 0.178398 0.327107 0.444657 0.061 Uiso calc U . R 1 . .
C C21 0.3172(9) 0.1698(13) 0.4426(6) 0.056(3) Uani d . . . 1 . .
H H10 0.389393 0.157458 0.471105 0.067 Uiso calc U . R 1 . .
H H9 0.268952 0.069785 0.45301 0.067 Uiso calc U . R 1 . .
C C22 0.3417(9) 0.1667(12) 0.3644(6) 0.065(4) Uani d . . . 1 . .
H H7 0.271538 0.135333 0.336547 0.078 Uiso calc U . R 1 . .
H H8 0.398737 0.076321 0.35664 0.078 Uiso calc U . R 1 . .
C C23 0.2515(7) 0.3668(12) 0.5445(5) 0.047(2) Uani d . . . 1 . .
C C24 0.3711(8) 0.4201(12) 0.5735(6) 0.055(3) Uani d . . . 1 . .
H H22 0.371182 0.434665 0.625511 0.066 Uiso calc U . R 1 . .
H H21 0.426035 0.328547 0.563275 0.066 Uiso calc U . R 1 . .
C C25 0.1840(9) 0.5895(16) 0.6858(5) 0.061(3) Uani d . . . 1 . .
H H17 0.244829 0.506014 0.696015 0.092 Uiso calc U . R 1 . .
H H16 0.13786 0.600053 0.727096 0.092 Uiso calc U . R 1 . .
H H15 0.216932 0.70177 0.675255 0.092 Uiso calc U . R 1 . .
C C26 0.0659(8) 0.3505(15) 0.6394(5) 0.056(3) Uani d . . . 1 . .
H H19 0.00137 0.343562 0.66707 0.067 Uiso calc U . R 1 . .
C C27 0.1123(9) 0.2035(14) 0.6191(5) 0.060(3) Uani d . . . 1 . .
H H18 0.075688 0.097435 0.627991 0.072 Uiso calc U . R 1 . .
C C28 0.2191(8) 0.2030(11) 0.5831(5) 0.046(2) Uani d . . . 1 . .
C C29 0.2059(9) 0.3635(13) 0.2495(5) 0.055(3) Uani d . . . 1 . .
H H42 0.229631 0.242419 0.243593 0.066 Uiso calc U . R 1 . .
H H41 0.129886 0.363173 0.269042 0.066 Uiso calc U . R 1 . .
C C30 0.1993(9) 0.4536(13) 0.1769(6) 0.060(3) Uani d . . . 1 . .
H H33 0.148457 0.387278 0.142795 0.072 Uiso calc U . R 1 . .
C C31 0.3156(9) 0.4620(13) 0.1507(6) 0.057(3) Uani d . . . 1 . .
C C32 0.3435(9) 0.3739(16) 0.0830(5) 0.059(3) Uani d . . . 1 . .
H H24 0.288718 0.410954 0.044533 0.071 Uiso calc U . R 1 . .
H H23 0.335471 0.247849 0.088794 0.071 Uiso calc U . R 1 . .
C C33 0.4628(8) 0.4142(16) 0.0621(6) 0.060(3) Uani d . . . 1 . .
H H26 0.462118 0.523633 0.035248 0.072 Uiso calc U . R 1 . .
H H25 0.488652 0.321945 0.030657 0.072 Uiso calc U . R 1 . .
C C34 0.7061(11) 0.5540(18) 0.0523(7) 0.077(4) Uani d . . . 1 . .
H H29 0.658832 0.53874 0.008624 0.115 Uiso calc U . R 1 . .
H H30 0.785859 0.538547 0.042362 0.115 Uiso calc U . R 1 . .
H H28 0.694811 0.670134 0.070984 0.115 Uiso calc U . R 1 . .
C C35 0.1554(9) 0.6391(13) 0.1835(5) 0.055(3) Uani d . . . 1 . .
C C36 0.2446(9) 0.7297(13) 0.2354(5) 0.054(3) Uani d . . . 1 . .
C C37 0.1386(11) 0.7341(14) 0.1132(6) 0.065(3) Uani d . . . 1 . .
H H37 0.213015 0.734218 0.090493 0.078 Uiso calc U . R 1 . .
C C38 0.0535(10) 0.6399(16) 0.0632(6) 0.068(3) Uani d . . . 1 . .
H H35 -0.01768 0.623963 0.086641 0.101 Uiso calc U . R 1 . .
H H34 0.084206 0.527295 0.050934 0.101 Uiso calc U . R 1 . .
H H36 0.039339 0.708087 0.020075 0.101 Uiso calc U . R 1 . .
C C39 0.1016(13) 0.9215(17) 0.1201(7) 0.088(5) Uani d . . . 1 . .
H H39 0.164623 0.989542 0.141091 0.132 Uiso calc U . R 1 . .
H H38 0.037267 0.927749 0.150574 0.132 Uiso calc U . R 1 . .
H H40 0.079127 0.967337 0.073228 0.132 Uiso calc U . R 1 . .
C C40 0.5084(12) 0.7640(15) 0.1398(8) 0.078(4) Uani d . . . 1 . .
H H45 0.461846 0.761249 0.095329 0.117 Uiso calc U . R 1 . .
H H46 0.58534 0.80079 0.130297 0.117 Uiso calc U . R 1 . .
H H44 0.475431 0.845152 0.172553 0.117 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 C24 . 1.428(11) ?
O1 C10 . 1.436(9) ?
O2 C10 . 1.407(12) ?
O2 H52 . 0.84 ?
O3 C11 . 1.429(8) ?
O3 H53 . 0.84 ?
O4 C28 . 1.213(11) ?
O5 C8 . 1.211(13) ?
O6 C36 . 1.196(12) ?
O7 C35 . 1.444(14) ?
O7 H54 . 0.84 ?
C1 C2 . 1.534(17) ?
C1 H32 . 0.98 ?
C1 H31 . 0.98 ?
C1 H1 . 0.98 ?
C2 C34 . 1.536(18) ?
C2 C15 . 1.538(12) ?
C2 C3 . 1.556(16) ?
C3 C4 . 1.529(17) ?
C3 C33 . 1.553(10) ?
C3 H27 . 1.0 ?
C4 C5 . 1.518(18) ?
C4 C40 . 1.556(17) ?
C4 C17 . 1.564(11) ?
C5 C31 . 1.332(12) ?
C5 C6 . 1.533(18) ?
C6 C36 . 1.509(14) ?
C6 C7 . 1.605(15) ?
C6 H43 . 1.0 ?
C7 C8 . 1.516(17) ?
C7 C29 . 1.548(11) ?
C7 C18 . 1.559(11) ?
C8 C9 . 1.521(10) ?
C9 C10 . 1.524(12) ?
C9 C19 . 1.543(16) ?
C9 C20 . 1.559(13) ?
C10 C11 . 1.529(16) ?
C11 C12 . 1.516(14) ?
C11 H20 . 1.0 ?
C12 C13 . 1.517(18) ?
C12 C23 . 1.553(14) ?
C12 H12 . 1.0 ?
C13 C26 . 1.511(15) ?
C13 C14 . 1.538(15) ?
C13 C25 . 1.547(11) ?
C14 H13 . 0.98 ?
C14 H2 . 0.98 ?
C14 H14 . 0.98 ?
C15 C16 . 1.51(2) ?
C15 H3 . 0.99 ?
C15 H51 . 0.99 ?
C16 C17 . 1.526(17) ?
C16 H50 . 0.99 ?
C16 H49 . 0.99 ?
C17 H48 . 0.99 ?
C17 H47 . 0.99 ?
C18 C22 . 1.532(15) ?
C18 C19 . 1.555(12) ?
C18 H4 . 1.0 ?
C19 H5 . 0.99 ?
C19 H6 . 0.99 ?
C20 C21 . 1.526(14) ?
C20 C23 . 1.536(14) ?
C20 H11 . 1.0 ?
C21 C22 . 1.522(17) ?
C21 H10 . 0.99 ?
C21 H9 . 0.99 ?
C22 H7 . 0.99 ?
C22 H8 . 0.99 ?
C23 C28 . 1.527(12) ?
C23 C24 . 1.546(10) ?
C24 H22 . 0.99 ?
C24 H21 . 0.99 ?
C25 H17 . 0.98 ?
C25 H16 . 0.98 ?
C25 H15 . 0.98 ?
C26 C27 . 1.333(16) ?
C26 H19 . 0.95 ?
C27 C28 . 1.467(17) ?
C27 H18 . 0.95 ?
C29 C30 . 1.541(15) ?
C29 H42 . 0.99 ?
C29 H41 . 0.99 ?
C30 C31 . 1.490(17) ?
C30 C35 . 1.539(14) ?
C30 H33 . 1.0 ?
C31 C32 . 1.505(16) ?
C32 C33 . 1.519(16) ?
C32 H24 . 0.99 ?
C32 H23 . 0.99 ?
C33 H26 . 0.99 ?
C33 H25 . 0.99 ?
C34 H29 . 0.98 ?
C34 H30 . 0.98 ?
C34 H28 . 0.98 ?
C35 C37 . 1.525(14) ?
C35 C36 . 1.568(11) ?
C37 C39 . 1.527(17) ?
C37 C38 . 1.530(12) ?
C37 H37 . 1.0 ?
C38 H35 . 0.98 ?
C38 H34 . 0.98 ?
C38 H36 . 0.98 ?
C39 H39 . 0.98 ?
C39 H38 . 0.98 ?
C39 H40 . 0.98 ?
C40 H45 . 0.98 ?
C40 H46 . 0.98 ?
C40 H44 . 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
C24 O1 C10 . . 113.1(6) ?
C10 O2 H52 . . 109.5 ?
C11 O3 H53 . . 109.5 ?
C35 O7 H54 . . 109.5 ?
C2 C1 H32 . . 109.5 ?
C2 C1 H31 . . 109.5 ?
H32 C1 H31 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H32 C1 H1 . . 109.5 ?
H31 C1 H1 . . 109.5 ?
C1 C2 C34 . . 107.4(11) ?
C1 C2 C15 . . 107.1(9) ?
C34 C2 C15 . . 109.0(9) ?
C1 C2 C3 . . 109.8(9) ?
C34 C2 C3 . . 114.8(9) ?
C15 C2 C3 . . 108.4(10) ?
C4 C3 C33 . . 109.3(8) ?
C4 C3 C2 . . 117.7(8) ?
C33 C3 C2 . . 112.3(9) ?
C4 C3 H27 . . 105.5 ?
C33 C3 H27 . . 105.5 ?
C2 C3 H27 . . 105.5 ?
C5 C4 C3 . . 105.6(8) ?
C5 C4 C40 . . 105.9(10) ?
C3 C4 C40 . . 118.3(11) ?
C5 C4 C17 . . 111.4(10) ?
C3 C4 C17 . . 107.8(9) ?
C40 C4 C17 . . 107.9(9) ?
C31 C5 C4 . . 124.1(11) ?
C31 C5 C6 . . 112.5(11) ?
C4 C5 C6 . . 122.9(8) ?
C36 C6 C5 . . 106.8(7) ?
C36 C6 C7 . . 108.2(9) ?
C5 C6 C7 . . 107.9(9) ?
C36 C6 H43 . . 111.3 ?
C5 C6 H43 . . 111.3 ?
C7 C6 H43 . . 111.3 ?
C8 C7 C29 . . 114.1(9) ?
C8 C7 C18 . . 102.9(7) ?
C29 C7 C18 . . 115.6(8) ?
C8 C7 C6 . . 105.5(8) ?
C29 C7 C6 . . 106.2(7) ?
C18 C7 C6 . . 112.2(8) ?
O5 C8 C7 . . 124.1(8) ?
O5 C8 C9 . . 126.9(11) ?
C7 C8 C9 . . 108.8(8) ?
C8 C9 C10 . . 117.6(7) ?
C8 C9 C19 . . 103.5(9) ?
C10 C9 C19 . . 111.9(7) ?
C8 C9 C20 . . 104.9(7) ?
C10 C9 C20 . . 108.9(9) ?
C19 C9 C20 . . 109.5(7) ?
O2 C10 O1 . . 106.2(6) ?
O2 C10 C9 . . 108.3(9) ?
O1 C10 C9 . . 107.3(7) ?
O2 C10 C11 . . 112.8(8) ?
O1 C10 C11 . . 105.2(8) ?
C9 C10 C11 . . 116.4(7) ?
O3 C11 C12 . . 113.9(7) ?
O3 C11 C10 . . 114.4(9) ?
C12 C11 C10 . . 108.6(7) ?
O3 C11 H20 . . 106.5 ?
C12 C11 H20 . . 106.5 ?
C10 C11 H20 . . 106.5 ?
C11 C12 C13 . . 115.3(8) ?
C11 C12 C23 . . 109.0(9) ?
C13 C12 C23 . . 116.2(8) ?
C11 C12 H12 . . 105.1 ?
C13 C12 H12 . . 105.1 ?
C23 C12 H12 . . 105.1 ?
C26 C13 C12 . . 108.1(9) ?
C26 C13 C14 . . 108.0(9) ?
C12 C13 C14 . . 107.9(8) ?
C26 C13 C25 . . 106.9(9) ?
C12 C13 C25 . . 116.6(9) ?
C14 C13 C25 . . 109.1(10) ?
C13 C14 H13 . . 109.5 ?
C13 C14 H2 . . 109.5 ?
H13 C14 H2 . . 109.5 ?
C13 C14 H14 . . 109.5 ?
H13 C14 H14 . . 109.5 ?
H2 C14 H14 . . 109.5 ?
C16 C15 C2 . . 113.8(9) ?
C16 C15 H3 . . 108.8 ?
C2 C15 H3 . . 108.8 ?
C16 C15 H51 . . 108.8 ?
C2 C15 H51 . . 108.8 ?
H3 C15 H51 . . 107.7 ?
C15 C16 C17 . . 112.1(11) ?
C15 C16 H50 . . 109.2 ?
C17 C16 H50 . . 109.2 ?
C15 C16 H49 . . 109.2 ?
C17 C16 H49 . . 109.2 ?
H50 C16 H49 . . 107.9 ?
C16 C17 C4 . . 110.9(10) ?
C16 C17 H48 . . 109.5 ?
C4 C17 H48 . . 109.5 ?
C16 C17 H47 . . 109.5 ?
C4 C17 H47 . . 109.5 ?
H48 C17 H47 . . 108.0 ?
C22 C18 C19 . . 108.0(9) ?
C22 C18 C7 . . 113.7(8) ?
C19 C18 C7 . . 101.7(7) ?
C22 C18 H4 . . 111.0 ?
C19 C18 H4 . . 111.0 ?
C7 C18 H4 . . 111.0 ?
C9 C19 C18 . . 100.1(7) ?
C9 C19 H5 . . 111.8 ?
C18 C19 H5 . . 111.8 ?
C9 C19 H6 . . 111.8 ?
C18 C19 H6 . . 111.8 ?
H5 C19 H6 . . 109.5 ?
C21 C20 C23 . . 117.3(7) ?
C21 C20 C9 . . 111.4(9) ?
C23 C20 C9 . . 107.8(7) ?
C21 C20 H11 . . 106.6 ?
C23 C20 H11 . . 106.6 ?
C9 C20 H11 . . 106.6 ?
C22 C21 C20 . . 113.3(8) ?
C22 C21 H10 . . 108.9 ?
C20 C21 H10 . . 108.9 ?
C22 C21 H9 . . 108.9 ?
C20 C21 H9 . . 108.9 ?
H10 C21 H9 . . 107.7 ?
C21 C22 C18 . . 113.6(8) ?
C21 C22 H7 . . 108.8 ?
C18 C22 H7 . . 108.8 ?
C21 C22 H8 . . 108.8 ?
C18 C22 H8 . . 108.8 ?
H7 C22 H8 . . 107.7 ?
C28 C23 C20 . . 111.1(7) ?
C28 C23 C24 . . 107.5(6) ?
C20 C23 C24 . . 107.4(8) ?
C28 C23 C12 . . 113.4(9) ?
C20 C23 C12 . . 106.0(6) ?
C24 C23 C12 . . 111.4(7) ?
O1 C24 C23 . . 110.2(6) ?
O1 C24 H22 . . 109.6 ?
C23 C24 H22 . . 109.6 ?
O1 C24 H21 . . 109.6 ?
C23 C24 H21 . . 109.6 ?
H22 C24 H21 . . 108.1 ?
C13 C25 H17 . . 109.5 ?
C13 C25 H16 . . 109.5 ?
H17 C25 H16 . . 109.5 ?
C13 C25 H15 . . 109.5 ?
H17 C25 H15 . . 109.5 ?
H16 C25 H15 . . 109.5 ?
C27 C26 C13 . . 124.4(11) ?
C27 C26 H19 . . 117.8 ?
C13 C26 H19 . . 117.8 ?
C26 C27 C28 . . 121.0(10) ?
C26 C27 H18 . . 119.5 ?
C28 C27 H18 . . 119.5 ?
O4 C28 C27 . . 120.3(9) ?
O4 C28 C23 . . 121.9(10) ?
C27 C28 C23 . . 117.7(8) ?
C30 C29 C7 . . 111.4(9) ?
C30 C29 H42 . . 109.3 ?
C7 C29 H42 . . 109.3 ?
C30 C29 H41 . . 109.3 ?
C7 C29 H41 . . 109.3 ?
H42 C29 H41 . . 108.0 ?
C31 C30 C35 . . 107.9(9) ?
C31 C30 C29 . . 108.3(8) ?
C35 C30 C29 . . 110.7(9) ?
C31 C30 H33 . . 110.0 ?
C35 C30 H33 . . 110.0 ?
C29 C30 H33 . . 110.0 ?
C5 C31 C30 . . 115.6(11) ?
C5 C31 C32 . . 123.5(11) ?
C30 C31 C32 . . 120.8(7) ?
C31 C32 C33 . . 112.2(8) ?
C31 C32 H24 . . 109.2 ?
C33 C32 H24 . . 109.2 ?
C31 C32 H23 . . 109.2 ?
C33 C32 H23 . . 109.2 ?
H24 C32 H23 . . 107.9 ?
C32 C33 C3 . . 111.9(9) ?
C32 C33 H26 . . 109.2 ?
C3 C33 H26 . . 109.2 ?
C32 C33 H25 . . 109.2 ?
C3 C33 H25 . . 109.2 ?
H26 C33 H25 . . 107.9 ?
C2 C34 H29 . . 109.5 ?
C2 C34 H30 . . 109.5 ?
H29 C34 H30 . . 109.5 ?
C2 C34 H28 . . 109.5 ?
H29 C34 H28 . . 109.5 ?
H30 C34 H28 . . 109.5 ?
O7 C35 C37 . . 105.7(8) ?
O7 C35 C30 . . 111.4(9) ?
C37 C35 C30 . . 114.2(9) ?
O7 C35 C36 . . 108.4(8) ?
C37 C35 C36 . . 112.4(9) ?
C30 C35 C36 . . 104.6(7) ?
O6 C36 C6 . . 123.0(8) ?
O6 C36 C35 . . 123.5(9) ?
C6 C36 C35 . . 113.5(8) ?
C35 C37 C39 . . 114.2(11) ?
C35 C37 C38 . . 111.0(9) ?
C39 C37 C38 . . 109.1(9) ?
C35 C37 H37 . . 107.4 ?
C39 C37 H37 . . 107.4 ?
C38 C37 H37 . . 107.4 ?
C37 C38 H35 . . 109.5 ?
C37 C38 H34 . . 109.5 ?
H35 C38 H34 . . 109.5 ?
C37 C38 H36 . . 109.5 ?
H35 C38 H36 . . 109.5 ?
H34 C38 H36 . . 109.5 ?
C37 C39 H39 . . 109.5 ?
C37 C39 H38 . . 109.5 ?
H39 C39 H38 . . 109.5 ?
C37 C39 H40 . . 109.5 ?
H39 C39 H40 . . 109.5 ?
H38 C39 H40 . . 109.5 ?
C4 C40 H45 . . 109.5 ?
C4 C40 H46 . . 109.5 ?
H45 C40 H46 . . 109.5 ?
C4 C40 H44 . . 109.5 ?
H45 C40 H44 . . 109.5 ?
H46 C40 H44 . . 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 . . . . 166.6(9) ?
C34 C2 C3 C4 . . . . -72.3(12) ?
C15 C2 C3 C4 . . . . 49.9(12) ?
C1 C2 C3 C33 . . . . -65.1(11) ?
C34 C2 C3 C33 . . . . 56.0(12) ?
C15 C2 C3 C33 . . . . 178.2(9) ?
C33 C3 C4 C5 . . . . 58.3(11) ?
C2 C3 C4 C5 . . . . -172.0(8) ?
C33 C3 C4 C40 . . . . -60.0(13) ?
C2 C3 C4 C40 . . . . 69.7(11) ?
C33 C3 C4 C17 . . . . 177.5(10) ?
C2 C3 C4 C17 . . . . -52.9(13) ?
C3 C4 C5 C31 . . . . -34.6(13) ?
C40 C4 C5 C31 . . . . 91.7(13) ?
C17 C4 C5 C31 . . . . -151.3(11) ?
C3 C4 C5 C6 . . . . 154.4(9) ?
C40 C4 C5 C6 . . . . -79.4(11) ?
C17 C4 C5 C6 . . . . 37.6(14) ?
C31 C5 C6 C36 . . . . -55.8(11) ?
C4 C5 C6 C36 . . . . 116.1(10) ?
C31 C5 C6 C7 . . . . 60.3(10) ?
C4 C5 C6 C7 . . . . -127.8(9) ?
C36 C6 C7 C8 . . . . -62.1(8) ?
C5 C6 C7 C8 . . . . -177.3(6) ?
C36 C6 C7 C29 . . . . 59.4(10) ?
C5 C6 C7 C29 . . . . -55.8(10) ?
C36 C6 C7 C18 . . . . -173.4(8) ?
C5 C6 C7 C18 . . . . 71.4(9) ?
C29 C7 C8 O5 . . . . -37.6(14) ?
C18 C7 C8 O5 . . . . -163.7(10) ?
C6 C7 C8 O5 . . . . 78.5(12) ?
C29 C7 C8 C9 . . . . 137.5(8) ?
C18 C7 C8 C9 . . . . 11.5(10) ?
C6 C7 C8 C9 . . . . -106.3(8) ?
O5 C8 C9 C10 . . . . -42.7(15) ?
C7 C8 C9 C10 . . . . 142.3(10) ?
O5 C8 C9 C19 . . . . -166.7(10) ?
C7 C8 C9 C19 . . . . 18.3(10) ?
O5 C8 C9 C20 . . . . 78.5(12) ?
C7 C8 C9 C20 . . . . -96.5(10) ?
C24 O1 C10 O2 . . . . -174.4(8) ?
C24 O1 C10 C9 . . . . -58.8(12) ?
C24 O1 C10 C11 . . . . 65.8(9) ?
C8 C9 C10 O2 . . . . -61.5(12) ?
C19 C9 C10 O2 . . . . 58.2(9) ?
C20 C9 C10 O2 . . . . 179.4(6) ?
C8 C9 C10 O1 . . . . -175.7(9) ?
C19 C9 C10 O1 . . . . -56.1(10) ?
C20 C9 C10 O1 . . . . 65.2(9) ?
C8 C9 C10 C11 . . . . 66.8(12) ?
C19 C9 C10 C11 . . . . -173.5(7) ?
C20 C9 C10 C11 . . . . -52.3(9) ?
O2 C10 C11 O3 . . . . 46.6(9) ?
O1 C10 C11 O3 . . . . 161.9(6) ?
C9 C10 C11 O3 . . . . -79.5(9) ?
O2 C10 C11 C12 . . . . 175.1(6) ?
O1 C10 C11 C12 . . . . -69.7(7) ?
C9 C10 C11 C12 . . . . 49.0(9) ?
O3 C11 C12 C13 . . . . -85.8(9) ?
C10 C11 C12 C13 . . . . 145.5(7) ?
O3 C11 C12 C23 . . . . 141.6(8) ?
C10 C11 C12 C23 . . . . 12.8(8) ?
C11 C12 C13 C26 . . . . -177.9(6) ?
C23 C12 C13 C26 . . . . -48.7(9) ?
C11 C12 C13 C14 . . . . 65.5(9) ?
C23 C12 C13 C14 . . . . -165.2(8) ?
C11 C12 C13 C25 . . . . -57.6(11) ?
C23 C12 C13 C25 . . . . 71.7(11) ?
C1 C2 C15 C16 . . . . -167.8(12) ?
C34 C2 C15 C16 . . . . 76.3(15) ?
C3 C2 C15 C16 . . . . -49.4(14) ?
C2 C15 C16 C17 . . . . 56.7(15) ?
C15 C16 C17 C4 . . . . -58.7(16) ?
C5 C4 C17 C16 . . . . 170.1(12) ?
C3 C4 C17 C16 . . . . 54.7(15) ?
C40 C4 C17 C16 . . . . -74.1(16) ?
C8 C7 C18 C22 . . . . 79.2(10) ?
C29 C7 C18 C22 . . . . -45.9(13) ?
C6 C7 C18 C22 . . . . -167.8(9) ?
C8 C7 C18 C19 . . . . -36.5(10) ?
C29 C7 C18 C19 . . . . -161.7(10) ?
C6 C7 C18 C19 . . . . 76.4(11) ?
C8 C9 C19 C18 . . . . -40.3(9) ?
C10 C9 C19 C18 . . . . -168.0(7) ?
C20 C9 C19 C18 . . . . 71.1(8) ?
C22 C18 C19 C9 . . . . -72.3(9) ?
C7 C18 C19 C9 . . . . 47.6(10) ?
C8 C9 C20 C21 . . . . 95.9(8) ?
C10 C9 C20 C21 . . . . -137.3(7) ?
C19 C9 C20 C21 . . . . -14.6(8) ?
C8 C9 C20 C23 . . . . -134.0(8) ?
C10 C9 C20 C23 . . . . -7.2(9) ?
C19 C9 C20 C23 . . . . 115.4(8) ?
C23 C20 C21 C22 . . . . -167.8(8) ?
C9 C20 C21 C22 . . . . -42.9(9) ?
C20 C21 C22 C18 . . . . 41.9(11) ?
C19 C18 C22 C21 . . . . 17.1(11) ?
C7 C18 C22 C21 . . . . -94.9(9) ?
C21 C20 C23 C28 . . . . -43.6(11) ?
C9 C20 C23 C28 . . . . -170.3(7) ?
C21 C20 C23 C24 . . . . 73.7(10) ?
C9 C20 C23 C24 . . . . -53.0(8) ?
C21 C20 C23 C12 . . . . -167.2(8) ?
C9 C20 C23 C12 . . . . 66.2(8) ?
C11 C12 C23 C28 . . . . 167.2(6) ?
C13 C12 C23 C28 . . . . 35.0(9) ?
C11 C12 C23 C20 . . . . -70.6(8) ?
C13 C12 C23 C20 . . . . 157.1(7) ?
C11 C12 C23 C24 . . . . 45.8(10) ?
C13 C12 C23 C24 . . . . -86.4(10) ?
C10 O1 C24 C23 . . . . -4.9(12) ?
C28 C23 C24 O1 . . . . -177.3(9) ?
C20 C23 C24 O1 . . . . 63.1(10) ?
C12 C23 C24 O1 . . . . -52.5(12) ?
C12 C13 C26 C27 . . . . 28.9(10) ?
C14 C13 C26 C27 . . . . 145.3(9) ?
C25 C13 C26 C27 . . . . -97.4(12) ?
C13 C26 C27 C28 . . . . 6.9(12) ?
C26 C27 C28 O4 . . . . 154.2(8) ?
C26 C27 C28 C23 . . . . -23.3(11) ?
C20 C23 C28 O4 . . . . 65.1(10) ?
C24 C23 C28 O4 . . . . -52.1(12) ?
C12 C23 C28 O4 . . . . -175.7(7) ?
C20 C23 C28 C27 . . . . -117.4(8) ?
C24 C23 C28 C27 . . . . 125.3(9) ?
C12 C23 C28 C27 . . . . 1.8(9) ?
C8 C7 C29 C30 . . . . 115.6(10) ?
C18 C7 C29 C30 . . . . -125.2(10) ?
C6 C7 C29 C30 . . . . -0.1(12) ?
C7 C29 C30 C31 . . . . 55.6(11) ?
C7 C29 C30 C35 . . . . -62.5(11) ?
C4 C5 C31 C30 . . . . -173.6(9) ?
C6 C5 C31 C30 . . . . -1.7(13) ?
C4 C5 C31 C32 . . . . 10.6(17) ?
C6 C5 C31 C32 . . . . -177.6(9) ?
C35 C30 C31 C5 . . . . 62.4(11) ?
C29 C30 C31 C5 . . . . -57.5(12) ?
C35 C30 C31 C32 . . . . -121.6(10) ?
C29 C30 C31 C32 . . . . 118.5(9) ?
C5 C31 C32 C33 . . . . -10.4(15) ?
C30 C31 C32 C33 . . . . 174.0(9) ?
C31 C32 C33 C3 . . . . 36.0(13) ?
C4 C3 C33 C32 . . . . -63.2(13) ?
C2 C3 C33 C32 . . . . 164.2(9) ?
C31 C30 C35 O7 . . . . -174.7(6) ?
C29 C30 C35 O7 . . . . -56.4(9) ?
C31 C30 C35 C37 . . . . 65.6(10) ?
C29 C30 C35 C37 . . . . -176.1(8) ?
C31 C30 C35 C36 . . . . -57.7(10) ?
C29 C30 C35 C36 . . . . 60.6(11) ?
C5 C6 C36 O6 . . . . -128.8(12) ?
C7 C6 C36 O6 . . . . 115.3(12) ?
C5 C6 C36 C35 . . . . 54.2(12) ?
C7 C6 C36 C35 . . . . -61.7(11) ?
O7 C35 C36 O6 . . . . -56.7(14) ?
C37 C35 C36 O6 . . . . 59.8(16) ?
C30 C35 C36 O6 . . . . -175.7(12) ?
O7 C35 C36 C6 . . . . 120.3(10) ?
C37 C35 C36 C6 . . . . -123.2(11) ?
C30 C35 C36 C6 . . . . 1.3(13) ?
O7 C35 C37 C39 . . . . 60.4(12) ?
C30 C35 C37 C39 . . . . -176.7(10) ?
C36 C35 C37 C39 . . . . -57.7(14) ?
O7 C35 C37 C38 . . . . -63.3(12) ?
C30 C35 C37 C38 . . . . 59.5(13) ?
C36 C35 C37 C38 . . . . 178.5(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
O3 H53 O5 . 0.84 1.98 2.775(10) 157.0 ?
O7 H54 O5 . 0.84 2.19 2.983(9) 157.9 ?
C11 H20 O4 1_565 1.00 2.63 3.354(11) 129.6 ?
C24 H21 O2 2_646 0.99 2.46 3.292(13) 141.9 ?
C27 H18 O5 2_546 0.95 2.63 3.179(13) 117.3 ?



####################################################################### 
# 
# 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_cu_sixd305_0m
_database_code_depnum_ccdc_archive 'CCDC 2059945'
loop_
_audit_author_name
_audit_author_address
'Xiao-Nian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-01-31 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Xerophiluspuin D'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 O5, C H4 O'
_chemical_formula_sum            'C41 H64 O6'
_chemical_formula_weight         652.92

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.9127(2)
_cell_length_b                   18.4253(6)
_cell_length_c                   24.4103(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3558.87(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5271
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      66.06

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   0.2531
_exptl_transmission_factor_max   0.5217
_exptl_crystal_size_max          1.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17388
_diffrn_reflns_av_unetI/netI     0.1756
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         70.379
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.920
_reflns_number_total             6014
_reflns_number_gt                3701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_max     0.812
_reflns_Friedel_fraction_full    0.857

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+0.7326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6014
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5464(5) 0.0069(2) 1.13034(15) 0.0408(12) Uani 1 1 d . . . . .
H1 H 0.6329 -0.0129 1.1436 0.061 Uiso 1 1 calc R U . . .
O2 O 0.3462(5) 0.1025(2) 0.89101(14) 0.0351(11) Uani 1 1 d . . . . .
H2 H 0.3806 0.1048 0.8585 0.053 Uiso 1 1 calc R U . . .
O3 O 0.9287(5) 0.4011(2) 0.79242(14) 0.0328(11) Uani 1 1 d . . . . .
H3A H 0.9349 0.4312 0.8182 0.049 Uiso 1 1 calc R U . . .
O4 O 0.6063(5) 0.4558(2) 0.84501(15) 0.0410(12) Uani 1 1 d . . . . .
O5 O 0.5086(5) 0.1662(2) 0.80456(14) 0.0362(11) Uani 1 1 d . . . . .
O6 O 0.8359(6) 0.9430(3) 0.16815(19) 0.0580(14) Uani 1 1 d . . . . .
H6A H 0.9181 0.9682 0.1575 0.087 Uiso 1 1 calc R U . . .
C1 C 0.1520(8) 0.3017(4) 0.5807(2) 0.0347(16) Uani 1 1 d . . . . .
H1A H 0.0807 0.3328 0.6037 0.052 Uiso 1 1 calc R U . . .
H1B H 0.0828 0.2793 0.5521 0.052 Uiso 1 1 calc R U . . .
H1C H 0.2411 0.3311 0.5638 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2328(8) 0.2421(4) 0.6163(2) 0.0330(16) Uani 1 1 d . . . . .
C3 C 0.3164(7) 0.2706(3) 0.6697(2) 0.0264(15) Uani 1 1 d . . . . .
H3 H 0.3462 0.2258 0.6908 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4859(7) 0.3125(3) 0.6638(2) 0.0261(15) Uani 1 1 d . . . . .
C5 C 0.5534(7) 0.3250(3) 0.7214(2) 0.0247(15) Uani 1 1 d . . . . .
C6 C 0.7387(7) 0.3343(3) 0.7362(2) 0.0278(16) Uani 1 1 d . . . . .
H6 H 0.8093 0.3338 0.7022 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7861(7) 0.2696(3) 0.77307(19) 0.0242(14) Uani 1 1 d . . . . .
H7A H 0.9083 0.2715 0.7817 0.029 Uiso 1 1 calc R U . . .
H7B H 0.7636 0.2236 0.7533 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6833(7) 0.2712(3) 0.82668(19) 0.0245(14) Uani 1 1 d . . . . .
C9 C 0.5869(7) 0.2017(3) 0.8387(2) 0.0253(14) Uani 1 1 d . . . . .
C10 C 0.5947(7) 0.1827(3) 0.89968(19) 0.0225(14) Uani 1 1 d . . . . .
C11 C 0.4263(7) 0.1576(4) 0.9227(2) 0.0276(15) Uani 1 1 d . . . . .
H11 H 0.3489 0.2005 0.9247 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4497(7) 0.1276(3) 0.9801(2) 0.0264(14) Uani 1 1 d . . . . .
H12A H 0.3388 0.1126 0.9951 0.032 Uiso 1 1 calc R U . . .
H12B H 0.4963 0.1659 1.0042 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5699(7) 0.0623(3) 0.9793(2) 0.0270(15) Uani 1 1 d . . . . .
H13 H 0.5296 0.0320 0.9479 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5559(8) 0.0118(3) 1.0298(2) 0.0286(15) Uani 1 1 d . . . . .
C15 C 0.5943(8) 0.0515(4) 1.08415(19) 0.0342(17) Uani 1 1 d . . . . .
H15A H 0.7165 0.0627 1.0862 0.041 Uiso 1 1 calc R U . . .
H15B H 0.5313 0.0978 1.0854 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7340(7) 0.1228(3) 0.90380(19) 0.0244(15) Uani 1 1 d . . . . .
H16 H 0.6952 0.0829 0.8791 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7531(7) 0.0867(3) 0.9621(2) 0.0244(14) Uani 1 1 d . . . . .
C18 C 0.8433(7) 0.1362(3) 1.00351(19) 0.0252(14) Uani 1 1 d . . . . .
H18A H 0.9308 0.1643 0.9846 0.038 Uiso 1 1 calc R U . . .
H18B H 0.8954 0.1065 1.0322 0.038 Uiso 1 1 calc R U . . .
H18C H 0.7610 0.1694 1.0201 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8606(7) 0.0166(3) 0.9551(2) 0.0270(14) Uani 1 1 d . . . . .
H19A H 0.8173 -0.0111 0.9233 0.032 Uiso 1 1 calc R U . . .
H19B H 0.9789 0.0305 0.9470 0.032 Uiso 1 1 calc R U . . .
C20 C 0.8583(8) -0.0328(4) 1.0061(2) 0.0315(16) Uani 1 1 d . . . . .
H20A H 0.9232 -0.0776 0.9984 0.038 Uiso 1 1 calc R U . . .
H20B H 0.9138 -0.0075 1.0370 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6783(7) -0.0530(4) 1.0223(2) 0.0319(16) Uani 1 1 d . . . . .
H21A H 0.6824 -0.0806 1.0570 0.038 Uiso 1 1 calc R U . . .
H21B H 0.6314 -0.0856 0.9939 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8987(7) 0.1521(3) 0.87750(19) 0.0246(14) Uani 1 1 d . . . . .
H22A H 0.9945 0.1236 0.8923 0.030 Uiso 1 1 calc R U . . .
H22B H 0.8933 0.1425 0.8376 0.030 Uiso 1 1 calc R U . . .
C23 C 0.9389(7) 0.2330(3) 0.8856(2) 0.0252(14) Uani 1 1 d . . . . .
H23A H 0.9902 0.2398 0.9223 0.030 Uiso 1 1 calc R U . . .
H23B H 1.0232 0.2481 0.8579 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7830(7) 0.2822(4) 0.88084(19) 0.0270(15) Uani 1 1 d . . . . .
H24 H 0.8126 0.3344 0.8868 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6548(7) 0.2549(3) 0.92365(19) 0.0249(14) Uani 1 1 d . . . . .
H25A H 0.7093 0.2477 0.9597 0.030 Uiso 1 1 calc R U . . .
H25B H 0.5596 0.2893 0.9278 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7651(7) 0.4060(3) 0.7672(2) 0.0260(15) Uani 1 1 d . . . . .
C27 C 0.7536(8) 0.4738(4) 0.7305(2) 0.0324(16) Uani 1 1 d . . . . .
H27 H 0.6371 0.4755 0.7146 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8793(7) 0.4719(4) 0.6827(2) 0.0353(16) Uani 1 1 d . . . . .
H28A H 0.8574 0.4290 0.6600 0.053 Uiso 1 1 calc R U . . .
H28B H 0.9948 0.4695 0.6972 0.053 Uiso 1 1 calc R U . . .
H28C H 0.8663 0.5158 0.6605 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7849(8) 0.5462(3) 0.7608(2) 0.0346(16) Uani 1 1 d . . . . .
H29A H 0.7704 0.5867 0.7353 0.052 Uiso 1 1 calc R U . . .
H29B H 0.9002 0.5467 0.7755 0.052 Uiso 1 1 calc R U . . .
H29C H 0.7040 0.5509 0.7910 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6362(7) 0.4039(4) 0.8143(2) 0.0277(16) Uani 1 1 d . . . . .
C31 C 0.5481(8) 0.3328(3) 0.8196(2) 0.0260(14) Uani 1 1 d . . . . .
H31 H 0.4677 0.3333 0.8512 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4538(7) 0.3244(3) 0.7657(2) 0.0288(16) Uani 1 1 d . . . . .
C33 C 0.2675(7) 0.3116(4) 0.7659(2) 0.0307(16) Uani 1 1 d . . . . .
H33A H 0.2113 0.3495 0.7881 0.037 Uiso 1 1 calc R U . . .
H33B H 0.2431 0.2639 0.7827 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1979(7) 0.3133(4) 0.7078(2) 0.0342(17) Uani 1 1 d . . . . .
H34A H 0.1887 0.3641 0.6950 0.041 Uiso 1 1 calc R U . . .
H34B H 0.0836 0.2914 0.7071 0.041 Uiso 1 1 calc R U . . .
C35 C 0.6081(7) 0.2630(4) 0.6308(2) 0.0334(16) Uani 1 1 d . . . . .
H35A H 0.7148 0.2896 0.6241 0.040 Uiso 1 1 calc R U . . .
H35B H 0.6351 0.2195 0.6529 0.040 Uiso 1 1 calc R U . . .
C36 C 0.5337(8) 0.2392(4) 0.5763(2) 0.0395(18) Uani 1 1 d . . . . .
H36A H 0.6147 0.2067 0.5575 0.047 Uiso 1 1 calc R U . . .
H36B H 0.5159 0.2823 0.5528 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3665(8) 0.1997(4) 0.5841(2) 0.0397(18) Uani 1 1 d . . . . .
H37A H 0.3886 0.1534 0.6033 0.048 Uiso 1 1 calc R U . . .
H37B H 0.3199 0.1878 0.5475 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0910(8) 0.1898(4) 0.6315(2) 0.0422(18) Uani 1 1 d . . . . .
H38A H 0.0460 0.1672 0.5982 0.063 Uiso 1 1 calc R U . . .
H38B H 0.0007 0.2164 0.6502 0.063 Uiso 1 1 calc R U . . .
H38C H 0.1353 0.1520 0.6559 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4737(8) 0.3867(4) 0.6349(2) 0.0349(16) Uani 1 1 d . . . . .
H39A H 0.5827 0.4117 0.6374 0.052 Uiso 1 1 calc R U . . .
H39B H 0.3863 0.4161 0.6527 0.052 Uiso 1 1 calc R U . . .
H39C H 0.4442 0.3794 0.5963 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3746(8) -0.0183(4) 1.0324(2) 0.0361(17) Uani 1 1 d . . . . .
H40A H 0.3404 -0.0352 0.9960 0.054 Uiso 1 1 calc R U . . .
H40B H 0.2975 0.0201 1.0446 0.054 Uiso 1 1 calc R U . . .
H40C H 0.3705 -0.0589 1.0583 0.054 Uiso 1 1 calc R U . . .
C41 C 0.8127(11) 0.9528(5) 0.2248(3) 0.081(3) Uani 1 1 d . . . . .
H41A H 0.9111 0.9338 0.2445 0.121 Uiso 1 1 calc R U . . .
H41B H 0.7109 0.9268 0.2366 0.121 Uiso 1 1 calc R U . . .
H41C H 0.8000 1.0047 0.2327 0.121 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.445(6) . ?
O1 H1 0.8400 . ?
O2 C11 1.425(7) . ?
O2 H2 0.8400 . ?
O3 C26 1.436(7) . ?
O3 H3A 0.8400 . ?
O4 C30 1.238(6) . ?
O5 C9 1.226(6) . ?
O6 C41 1.406(9) . ?
O6 H6A 0.8400 . ?
C1 C2 1.540(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C38 1.525(8) . ?
C2 C37 1.532(9) . ?
C2 C3 1.554(7) . ?
C3 C34 1.537(8) . ?
C3 C4 1.554(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.521(7) . ?
C4 C39 1.541(8) . ?
C4 C35 1.553(8) . ?
C5 C32 1.338(7) . ?
C5 C6 1.520(8) . ?
C6 C26 1.535(8) . ?
C6 C7 1.541(8) . ?
C6 H6 1.0000 . ?
C7 C8 1.541(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.520(8) . ?
C8 C24 1.553(7) . ?
C8 C31 1.569(8) . ?
C9 C10 1.531(7) . ?
C10 C11 1.518(8) . ?
C10 C25 1.529(8) . ?
C10 C16 1.562(8) . ?
C11 C12 1.518(7) . ?
C11 H11 1.0000 . ?
C12 C13 1.534(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.548(7) . ?
C13 C17 1.574(8) . ?
C13 H13 1.0000 . ?
C14 C40 1.540(9) . ?
C14 C15 1.545(8) . ?
C14 C21 1.548(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C22 1.550(8) . ?
C16 C17 1.579(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.537(7) . ?
C17 C19 1.556(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.542(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.541(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C30 1.538(8) . ?
C26 C27 1.540(8) . ?
C27 C28 1.533(8) . ?
C27 C29 1.546(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.491(8) . ?
C31 C32 1.522(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.493(9) . ?
C33 C34 1.521(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.520(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.521(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
C15 O1 H1 109.5 . . ?
C11 O2 H2 109.5 . . ?
C26 O3 H3A 109.5 . . ?
C41 O6 H6A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C38 C2 C37 108.2(5) . . ?
C38 C2 C1 106.5(5) . . ?
C37 C2 C1 111.2(5) . . ?
C38 C2 C3 108.8(4) . . ?
C37 C2 C3 108.0(5) . . ?
C1 C2 C3 114.1(5) . . ?
C34 C3 C4 109.2(5) . . ?
C34 C3 C2 114.9(5) . . ?
C4 C3 C2 117.2(4) . . ?
C34 C3 H3 104.7 . . ?
C4 C3 H3 104.7 . . ?
C2 C3 H3 104.7 . . ?
C5 C4 C39 108.0(5) . . ?
C5 C4 C35 110.5(4) . . ?
C39 C4 C35 108.8(5) . . ?
C5 C4 C3 107.0(4) . . ?
C39 C4 C3 115.4(5) . . ?
C35 C4 C3 107.1(5) . . ?
C32 C5 C6 112.2(5) . . ?
C32 C5 C4 122.6(5) . . ?
C6 C5 C4 125.1(5) . . ?
C5 C6 C26 110.2(5) . . ?
C5 C6 C7 106.7(5) . . ?
C26 C6 C7 110.2(4) . . ?
C5 C6 H6 109.9 . . ?
C26 C6 H6 109.9 . . ?
C7 C6 H6 109.9 . . ?
C6 C7 C8 110.6(5) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 114.4(5) . . ?
C9 C8 C24 101.6(4) . . ?
C7 C8 C24 117.2(4) . . ?
C9 C8 C31 106.7(5) . . ?
C7 C8 C31 106.3(4) . . ?
C24 C8 C31 110.2(4) . . ?
O5 C9 C8 124.9(5) . . ?
O5 C9 C10 124.0(5) . . ?
C8 C9 C10 111.1(5) . . ?
C11 C10 C25 113.3(5) . . ?
C11 C10 C9 113.2(5) . . ?
C25 C10 C9 100.7(4) . . ?
C11 C10 C16 112.4(5) . . ?
C25 C10 C16 111.7(5) . . ?
C9 C10 C16 104.6(4) . . ?
O2 C11 C10 113.9(4) . . ?
O2 C11 C12 107.2(5) . . ?
C10 C11 C12 110.2(5) . . ?
O2 C11 H11 108.5 . . ?
C10 C11 H11 108.5 . . ?
C12 C11 H11 108.5 . . ?
C11 C12 C13 110.5(4) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 114.6(4) . . ?
C12 C13 C17 110.5(5) . . ?
C14 C13 C17 116.7(5) . . ?
C12 C13 H13 104.5 . . ?
C14 C13 H13 104.5 . . ?
C17 C13 H13 104.5 . . ?
C40 C14 C15 108.5(5) . . ?
C40 C14 C13 108.5(5) . . ?
C15 C14 C13 112.7(5) . . ?
C40 C14 C21 108.0(5) . . ?
C15 C14 C21 110.0(5) . . ?
C13 C14 C21 109.0(4) . . ?
O1 C15 C14 110.5(5) . . ?
O1 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
O1 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C22 C16 C10 108.7(5) . . ?
C22 C16 C17 116.1(4) . . ?
C10 C16 C17 115.0(4) . . ?
C22 C16 H16 105.3 . . ?
C10 C16 H16 105.3 . . ?
C17 C16 H16 105.3 . . ?
C18 C17 C19 108.1(5) . . ?
C18 C17 C13 115.0(4) . . ?
C19 C17 C13 107.2(5) . . ?
C18 C17 C16 112.7(5) . . ?
C19 C17 C16 107.6(4) . . ?
C13 C17 C16 105.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C17 113.2(4) . . ?
C20 C19 H19A 108.9 . . ?
C17 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C17 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 111.3(5) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C14 115.3(5) . . ?
C20 C21 H21A 108.5 . . ?
C14 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C14 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C16 117.3(5) . . ?
C23 C22 H22A 108.0 . . ?
C16 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C16 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 C22 113.4(5) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 106.5(5) . . ?
C23 C24 C8 113.3(5) . . ?
C25 C24 C8 101.6(4) . . ?
C23 C24 H24 111.6 . . ?
C25 C24 H24 111.6 . . ?
C8 C24 H24 111.6 . . ?
C10 C25 C24 103.3(4) . . ?
C10 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C10 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
O3 C26 C6 106.3(5) . . ?
O3 C26 C30 106.0(4) . . ?
C6 C26 C30 104.9(5) . . ?
O3 C26 C27 110.7(5) . . ?
C6 C26 C27 113.8(4) . . ?
C30 C26 C27 114.5(5) . . ?
C28 C27 C26 112.6(5) . . ?
C28 C27 C29 106.3(5) . . ?
C26 C27 C29 114.3(5) . . ?
C28 C27 H27 107.8 . . ?
C26 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C31 122.4(5) . . ?
O4 C30 C26 124.1(6) . . ?
C31 C30 C26 113.4(5) . . ?
C30 C31 C32 104.0(5) . . ?
C30 C31 C8 109.1(5) . . ?
C32 C31 C8 110.9(5) . . ?
C30 C31 H31 110.9 . . ?
C32 C31 H31 110.9 . . ?
C8 C31 H31 110.9 . . ?
C5 C32 C33 125.8(5) . . ?
C5 C32 C31 114.2(5) . . ?
C33 C32 C31 119.9(5) . . ?
C32 C33 C34 110.6(5) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C3 109.4(5) . . ?
C33 C34 H34A 109.8 . . ?
C3 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C3 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C4 112.5(5) . . ?
C36 C35 H35A 109.1 . . ?
C4 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C4 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 111.4(5) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C2 114.9(5) . . ?
C36 C37 H37A 108.5 . . ?
C2 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C2 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C2 C38 H38A 109.5 . . ?
C2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C39 H39A 109.5 . . ?
C4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C40 H40A 109.5 . . ?
C14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38 C2 C3 C34 -61.6(7) . . . . ?
C37 C2 C3 C34 -178.8(5) . . . . ?
C1 C2 C3 C34 57.1(7) . . . . ?
C38 C2 C3 C4 168.2(5) . . . . ?
C37 C2 C3 C4 51.0(7) . . . . ?
C1 C2 C3 C4 -73.1(7) . . . . ?
C34 C3 C4 C5 54.9(6) . . . . ?
C2 C3 C4 C5 -172.2(5) . . . . ?
C34 C3 C4 C39 -65.3(6) . . . . ?
C2 C3 C4 C39 67.5(7) . . . . ?
C34 C3 C4 C35 173.4(4) . . . . ?
C2 C3 C4 C35 -53.8(6) . . . . ?
C39 C4 C5 C32 102.5(7) . . . . ?
C35 C4 C5 C32 -138.6(6) . . . . ?
C3 C4 C5 C32 -22.3(8) . . . . ?
C39 C4 C5 C6 -82.0(7) . . . . ?
C35 C4 C5 C6 36.9(8) . . . . ?
C3 C4 C5 C6 153.2(6) . . . . ?
C32 C5 C6 C26 -59.6(7) . . . . ?
C4 C5 C6 C26 124.5(6) . . . . ?
C32 C5 C6 C7 60.0(6) . . . . ?
C4 C5 C6 C7 -115.9(6) . . . . ?
C5 C6 C7 C8 -63.1(6) . . . . ?
C26 C6 C7 C8 56.5(6) . . . . ?
C6 C7 C8 C9 125.7(5) . . . . ?
C6 C7 C8 C24 -115.5(6) . . . . ?
C6 C7 C8 C31 8.2(6) . . . . ?
C7 C8 C9 O5 -41.9(8) . . . . ?
C24 C8 C9 O5 -169.2(5) . . . . ?
C31 C8 C9 O5 75.4(7) . . . . ?
C7 C8 C9 C10 140.1(5) . . . . ?
C24 C8 C9 C10 12.8(6) . . . . ?
C31 C8 C9 C10 -102.6(5) . . . . ?
O5 C9 C10 C11 -41.1(8) . . . . ?
C8 C9 C10 C11 136.9(5) . . . . ?
O5 C9 C10 C25 -162.4(5) . . . . ?
C8 C9 C10 C25 15.7(6) . . . . ?
O5 C9 C10 C16 81.6(7) . . . . ?
C8 C9 C10 C16 -100.3(5) . . . . ?
C25 C10 C11 O2 163.6(5) . . . . ?
C9 C10 C11 O2 49.7(7) . . . . ?
C16 C10 C11 O2 -68.6(6) . . . . ?
C25 C10 C11 C12 -75.9(6) . . . . ?
C9 C10 C11 C12 170.3(5) . . . . ?
C16 C10 C11 C12 52.0(6) . . . . ?
O2 C11 C12 C13 63.9(6) . . . . ?
C10 C11 C12 C13 -60.6(6) . . . . ?
C11 C12 C13 C14 -159.9(5) . . . . ?
C11 C12 C13 C17 65.8(6) . . . . ?
C12 C13 C14 C40 60.2(6) . . . . ?
C17 C13 C14 C40 -168.3(5) . . . . ?
C12 C13 C14 C15 -59.9(7) . . . . ?
C17 C13 C14 C15 71.5(6) . . . . ?
C12 C13 C14 C21 177.6(5) . . . . ?
C17 C13 C14 C21 -50.9(6) . . . . ?
C40 C14 C15 O1 48.1(7) . . . . ?
C13 C14 C15 O1 168.3(5) . . . . ?
C21 C14 C15 O1 -69.9(6) . . . . ?
C11 C10 C16 C22 177.9(4) . . . . ?
C25 C10 C16 C22 -53.4(5) . . . . ?
C9 C10 C16 C22 54.7(6) . . . . ?
C11 C10 C16 C17 -49.9(6) . . . . ?
C25 C10 C16 C17 78.8(6) . . . . ?
C9 C10 C16 C17 -173.2(5) . . . . ?
C12 C13 C17 C18 66.8(6) . . . . ?
C14 C13 C17 C18 -66.5(7) . . . . ?
C12 C13 C17 C19 -172.9(4) . . . . ?
C14 C13 C17 C19 53.8(6) . . . . ?
C12 C13 C17 C16 -58.3(6) . . . . ?
C14 C13 C17 C16 168.4(5) . . . . ?
C22 C16 C17 C18 53.3(7) . . . . ?
C10 C16 C17 C18 -75.3(6) . . . . ?
C22 C16 C17 C19 -65.9(6) . . . . ?
C10 C16 C17 C19 165.6(5) . . . . ?
C22 C16 C17 C13 179.8(5) . . . . ?
C10 C16 C17 C13 51.2(6) . . . . ?
C18 C17 C19 C20 70.1(6) . . . . ?
C13 C17 C19 C20 -54.4(6) . . . . ?
C16 C17 C19 C20 -167.8(5) . . . . ?
C17 C19 C20 C21 55.8(7) . . . . ?
C19 C20 C21 C14 -52.9(6) . . . . ?
C40 C14 C21 C20 166.9(5) . . . . ?
C15 C14 C21 C20 -74.8(6) . . . . ?
C13 C14 C21 C20 49.2(6) . . . . ?
C10 C16 C22 C23 36.4(6) . . . . ?
C17 C16 C22 C23 -95.1(6) . . . . ?
C16 C22 C23 C24 -40.5(6) . . . . ?
C22 C23 C24 C25 57.1(5) . . . . ?
C22 C23 C24 C8 -53.8(6) . . . . ?
C9 C8 C24 C23 77.9(5) . . . . ?
C7 C8 C24 C23 -47.5(7) . . . . ?
C31 C8 C24 C23 -169.2(5) . . . . ?
C9 C8 C24 C25 -36.0(5) . . . . ?
C7 C8 C24 C25 -161.3(5) . . . . ?
C31 C8 C24 C25 76.9(6) . . . . ?
C11 C10 C25 C24 -159.5(4) . . . . ?
C9 C10 C25 C24 -38.3(5) . . . . ?
C16 C10 C25 C24 72.3(5) . . . . ?
C23 C24 C25 C10 -71.2(5) . . . . ?
C8 C24 C25 C10 47.6(5) . . . . ?
C5 C6 C26 O3 164.4(4) . . . . ?
C7 C6 C26 O3 46.9(6) . . . . ?
C5 C6 C26 C30 52.4(5) . . . . ?
C7 C6 C26 C30 -65.1(5) . . . . ?
C5 C6 C26 C27 -73.5(6) . . . . ?
C7 C6 C26 C27 169.0(5) . . . . ?
O3 C26 C27 C28 62.6(6) . . . . ?
C6 C26 C27 C28 -57.0(7) . . . . ?
C30 C26 C27 C28 -177.6(5) . . . . ?
O3 C26 C27 C29 -58.8(6) . . . . ?
C6 C26 C27 C29 -178.4(5) . . . . ?
C30 C26 C27 C29 61.0(7) . . . . ?
O3 C26 C30 O4 75.8(6) . . . . ?
C6 C26 C30 O4 -171.9(5) . . . . ?
C27 C26 C30 O4 -46.6(7) . . . . ?
O3 C26 C30 C31 -104.3(5) . . . . ?
C6 C26 C30 C31 7.9(6) . . . . ?
C27 C26 C30 C31 133.3(5) . . . . ?
O4 C30 C31 C32 117.6(5) . . . . ?
C26 C30 C31 C32 -62.2(5) . . . . ?
O4 C30 C31 C8 -124.1(5) . . . . ?
C26 C30 C31 C8 56.1(5) . . . . ?
C9 C8 C31 C30 173.5(4) . . . . ?
C7 C8 C31 C30 -64.1(5) . . . . ?
C24 C8 C31 C30 63.9(5) . . . . ?
C9 C8 C31 C32 -72.6(5) . . . . ?
C7 C8 C31 C32 49.9(6) . . . . ?
C24 C8 C31 C32 177.9(5) . . . . ?
C6 C5 C32 C33 -175.9(6) . . . . ?
C4 C5 C32 C33 0.1(10) . . . . ?
C6 C5 C32 C31 -0.2(8) . . . . ?
C4 C5 C32 C31 175.9(6) . . . . ?
C30 C31 C32 C5 59.2(7) . . . . ?
C8 C31 C32 C5 -57.9(7) . . . . ?
C30 C31 C32 C33 -124.8(6) . . . . ?
C8 C31 C32 C33 118.1(6) . . . . ?
C5 C32 C33 C34 -10.7(10) . . . . ?
C31 C32 C33 C34 173.8(5) . . . . ?
C32 C33 C34 C3 43.5(7) . . . . ?
C4 C3 C34 C33 -68.6(6) . . . . ?
C2 C3 C34 C33 157.4(5) . . . . ?
C5 C4 C35 C36 171.1(5) . . . . ?
C39 C4 C35 C36 -70.5(6) . . . . ?
C3 C4 C35 C36 54.9(6) . . . . ?
C4 C35 C36 C37 -57.3(7) . . . . ?
C35 C36 C37 C2 55.1(7) . . . . ?
C38 C2 C37 C36 -167.3(5) . . . . ?
C1 C2 C37 C36 76.1(6) . . . . ?
C3 C2 C37 C36 -49.7(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C41 H41A O5 0.98 2.44 3.256(9) 140.6 4_664
O6 H6A O4 0.84 2.05 2.856(7) 162.1 2_566
O3 H3A O1 0.84 1.91 2.701(6) 155.9 2_557
O2 H2 O5 0.84 2.01 2.735(5) 144.1 .
O1 H1 O6 0.84 1.90 2.736(6) 175.7 1_546
C41 H41A O5 0.98 2.44 3.256(9) 140.6 4_664
O6 H6A O4 0.84 2.05 2.856(7) 162.1 2_566
O3 H3A O1 0.84 1.91 2.701(6) 155.9 2_557
O2 H2 O5 0.84 2.01 2.735(5) 144.1 .
O1 H1 O6 0.84 1.90 2.736(6) 175.7 1_546
C41 H41A O5 0.98 2.44 3.256(9) 140.6 4_664
O6 H6A O4 0.84 2.05 2.856(7) 162.1 2_566
O3 H3A O1 0.84 1.91 2.701(6) 155.9 2_557
O2 H2 O5 0.84 2.01 2.735(5) 144.1 .
O1 H1 O6 0.84 1.90 2.736(6) 175.7 1_546
O1 H1 O6 0.84 1.90 2.736(6) 175.7 1_546
O2 H2 O5 0.84 2.01 2.735(5) 144.1 .
O3 H3A O1 0.84 1.91 2.701(6) 155.9 2_557
O6 H6A O4 0.84 2.05 2.856(7) 162.1 2_566
C41 H41A O5 0.98 2.44 3.256(9) 140.6 4_664
O1 H1 O6 0.84 1.90 2.736(6) 175.7 1_546
O2 H2 O5 0.84 2.01 2.735(5) 144.1 .
O3 H3A O1 0.84 1.91 2.701(6) 155.9 2_557
O6 H6A O4 0.84 2.05 2.856(7) 162.1 2_566
C41 H41A O5 0.98 2.44 3.256(9) 140.6 4_664

_refine_diff_density_max         0.386
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_sp48a43
_database_code_depnum_ccdc_archive 'CCDC 2129366'
loop_
_audit_author_name
_audit_author_address
'Xiao-Nian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-17 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H54 O8, C H4 O, H2 O'
_chemical_formula_sum            'C41 H60 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         712.89
_chemical_absolute_configuration ad

_chemical_melting_point          ?

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

_cell_length_a                   25.253(2)
_cell_length_b                   7.4272(6)
_cell_length_c                   20.3947(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.462(4)
_cell_angle_gamma                90
_cell_volume                     3704.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      3.6151
_cell_measurement_theta_max      72.3603
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544

_exptl_absorpt_coefficient_mu    0.731
_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  0.69
_exptl_absorpt_correction_T_max  0.96

_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            33150
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         72.54
_diffrn_reflns_theta_full        72.54
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             7223
_reflns_number_gt                6696
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1665
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         7223
_refine_ls_number_parameters     480
_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)+(0.1131P)²+1.7568P] 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         1.229
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2756 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.21(8)

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 O10 0.2740(4) 0.961(2) 0.1797(6) 0.118(5) Uani d . P . 0.602(16) A 1
O O11 0.3185(4) 1.0757(15) 0.1881(5) 0.062(4) Uani d . P . 0.398(16) A 2
O O1 0.41611(11) 0.5763(4) 0.67019(14) 0.0350(6) Uani d . . . 1.0 . .
O O2 0.44979(10) 0.2334(3) 0.72621(14) 0.0300(5) Uani d . . . 1.0 . .
H H53 0.415594 0.23057 0.711863 0.045 Uiso calc U . R 1.0 . .
O O3 0.63932(10) 0.6543(3) 0.75996(13) 0.0297(5) Uani d . . . 1.0 . .
O O4 0.60556(12) 0.4648(4) 0.50321(14) 0.0366(6) Uani d . . . 1.0 . .
H H54 0.5992 0.380732 0.474777 0.055 Uiso calc U . R 1.0 . .
O O5 0.84616(11) 0.6159(4) 0.66763(16) 0.0389(7) Uani d . . . 1.0 . .
O O6 0.78249(11) 0.5726(4) 0.56393(14) 0.0341(6) Uani d . . . 1.0 . .
O O7 0.67420(11) 0.9106(3) 0.60362(15) 0.0336(6) Uani d . . . 1.0 . .
O O8 0.62671(12) 0.9909(3) 0.67531(15) 0.0356(6) Uani d . . . 1.0 . .
C C1 0.66833(18) 0.9867(5) 0.9912(2) 0.0410(10) Uani d . . . 1.0 . .
H H1 0.641258 1.080819 0.991744 0.061 Uiso calc U . R 1.0 . .
H H3 0.681719 0.999127 0.950231 0.061 Uiso calc U . R 1.0 . .
H H52 0.699006 0.998708 1.031257 0.061 Uiso calc U . R 1.0 . .
C C2 0.64154(16) 0.7997(5) 0.9915(2) 0.0327(8) Uani d . . . 1.0 . .
C C3 0.60291(15) 0.7660(4) 0.91983(19) 0.0275(7) Uani d . . . 1.0 . .
H H7 0.627174 0.78078 0.888232 0.033 Uiso calc U . R 1.0 . .
C C4 0.58055(14) 0.5702(4) 0.90669(18) 0.0263(7) Uani d . . . 1.0 . .
C C5 0.54693(13) 0.5602(4) 0.83366(18) 0.0255(7) Uani d . . . 1.0 . .
C C6 0.52831(13) 0.3842(4) 0.79731(18) 0.0255(7) Uani d . . . 1.0 . .
H H39 0.536962 0.280842 0.829635 0.031 Uiso calc U . R 1.0 . .
C C7 0.55753(14) 0.3610(4) 0.73950(19) 0.0264(7) Uani d . . . 1.0 . .
H H18 0.541626 0.257043 0.710915 0.032 Uiso calc U . R 1.0 . .
H H17 0.596836 0.336213 0.759034 0.032 Uiso calc U . R 1.0 . .
C C8 0.55119(14) 0.5339(5) 0.69526(18) 0.0271(7) Uani d . . . 1.0 . .
C C9 0.60601(14) 0.6334(4) 0.70666(19) 0.0266(7) Uani d . . . 1.0 . .
O O9 0.55656(18) 0.1812(6) 0.4186(2) 0.0611(10) Uani d . . . 1.0 . .
H H58 0.554365 0.191165 0.376967 0.092 Uiso calc U . R 1.0 . .
C C10 0.61520(14) 0.6854(4) 0.63748(18) 0.0261(7) Uani d . . . 1.0 . .
C C11 0.65046(14) 0.5228(4) 0.62053(17) 0.0248(7) Uani d . . . 1.0 . .
H H25 0.663858 0.454164 0.663679 0.03 Uiso calc U . R 1.0 . .
C C12 0.70184(14) 0.5932(5) 0.60081(18) 0.0273(7) Uani d . . . 1.0 . .
C C13 0.75184(14) 0.6233(4) 0.66187(19) 0.0274(7) Uani d . . . 1.0 . .
H H36 0.745443 0.721135 0.692711 0.033 Uiso calc U . R 1.0 . .
C C14 0.77520(14) 0.4469(5) 0.70128(19) 0.0294(7) Uani d . . . 1.0 . .
C C15 0.76905(17) 0.4502(6) 0.7731(2) 0.0369(8) Uani d . . . 1.0 . .
H H35 0.730139 0.453924 0.772465 0.055 Uiso calc U . R 1.0 . .
H H34 0.78735 0.557149 0.796397 0.055 Uiso calc U . R 1.0 . .
H H2 0.785686 0.34177 0.796965 0.055 Uiso calc U . R 1.0 . .
C C16 0.61413(19) 0.7983(6) 1.0503(2) 0.0402(9) Uani d . . . 1.0 . .
H H5 0.638093 0.857005 1.089768 0.06 Uiso calc U . R 1.0 . .
H H6 0.607391 0.673615 1.061785 0.06 Uiso calc U . R 1.0 . .
H H4 0.579308 0.863263 1.037176 0.06 Uiso calc U . R 1.0 . .
C C17 0.55704(15) 0.9024(4) 0.89467(19) 0.0290(7) Uani d . . . 1.0 . .
H H8 0.525168 0.872015 0.912615 0.035 Uiso calc U . R 1.0 . .
H H51 0.569727 1.02472 0.910516 0.035 Uiso calc U . R 1.0 . .
C C18 0.54085(15) 0.8971(4) 0.81752(18) 0.0275(7) Uani d . . . 1.0 . .
H H50 0.506561 0.965641 0.800355 0.033 Uiso calc U . R 1.0 . .
H H49 0.569826 0.953902 0.799621 0.033 Uiso calc U . R 1.0 . .
C C19 0.53279(13) 0.7052(4) 0.79363(18) 0.0256(7) Uani d . . . 1.0 . .
C C20 0.50985(14) 0.6630(4) 0.71967(18) 0.0263(7) Uani d . . . 1.0 . .
H H9 0.502441 0.775043 0.691706 0.032 Uiso calc U . R 1.0 . .
C C21 0.45809(15) 0.5519(5) 0.71331(19) 0.0287(7) Uani d . . . 1.0 . .
C C22 0.46558(14) 0.3942(4) 0.76471(19) 0.0262(7) Uani d . . . 1.0 . .
C C23 0.43158(14) 0.4170(5) 0.81799(19) 0.0293(7) Uani d . . . 1.0 . .
H H16 0.4499 0.511506 0.850821 0.035 Uiso calc U . R 1.0 . .
C C24 0.37243(16) 0.4774(6) 0.7884(2) 0.0359(8) Uani d . . . 1.0 . .
H H12 0.35466 0.395294 0.751944 0.054 Uiso calc U . R 1.0 . .
H H11 0.372189 0.599781 0.770403 0.054 Uiso calc U . R 1.0 . .
H H10 0.352599 0.475754 0.824057 0.054 Uiso calc U . R 1.0 . .
C C25 0.43118(16) 0.2426(5) 0.8579(2) 0.0329(8) Uani d . . . 1.0 . .
H H13 0.417798 0.267798 0.898145 0.049 Uiso calc U . R 1.0 . .
H H14 0.468375 0.193957 0.87187 0.049 Uiso calc U . R 1.0 . .
H H15 0.407118 0.154577 0.82932 0.049 Uiso calc U . R 1.0 . .
C C26 0.61436(15) 0.3919(5) 0.57002(19) 0.0293(7) Uani d . . . 1.0 . .
H H24 0.635141 0.276778 0.571273 0.035 Uiso calc U . R 1.0 . .
C C27 0.56107(15) 0.3486(5) 0.5898(2) 0.0315(8) Uani d . . . 1.0 . .
H H23 0.56861 0.253569 0.624961 0.038 Uiso calc U . R 1.0 . .
H H19 0.534568 0.29888 0.549679 0.038 Uiso calc U . R 1.0 . .
C C28 0.53406(14) 0.5112(5) 0.61695(19) 0.0293(7) Uani d . . . 1.0 . .
H H22 0.493344 0.505292 0.600371 0.035 Uiso calc U . R 1.0 . .
C C29 0.55615(15) 0.6854(5) 0.59192(19) 0.0297(7) Uani d . . . 1.0 . .
H H21 0.535423 0.792801 0.599943 0.036 Uiso calc U . R 1.0 . .
H H20 0.555655 0.678223 0.543299 0.036 Uiso calc U . R 1.0 . .
C C30 0.83682(15) 0.4520(5) 0.7009(2) 0.0359(8) Uani d . . . 1.0 . .
H H32 0.860026 0.449385 0.747799 0.043 Uiso calc U . R 1.0 . .
H H33 0.846038 0.346347 0.67627 0.043 Uiso calc U . R 1.0 . .
C C31 0.79609(16) 0.6721(5) 0.6259(2) 0.0343(8) Uani d . . . 1.0 . .
H H26 0.796302 0.804482 0.617002 0.041 Uiso calc U . R 1.0 . .
C C32 0.73136(15) 0.4723(5) 0.55906(19) 0.0300(7) Uani d . . . 1.0 . .
H H27 0.709656 0.465959 0.510855 0.036 Uiso calc U . R 1.0 . .
C C33 0.74484(16) 0.2826(5) 0.5876(2) 0.0319(8) Uani d . . . 1.0 . .
H H28 0.779378 0.241858 0.577783 0.038 Uiso calc U . R 1.0 . .
H H29 0.715477 0.199106 0.564682 0.038 Uiso calc U . R 1.0 . .
C C34 0.75080(16) 0.2740(5) 0.66437(18) 0.0291(7) Uani d . . . 1.0 . .
H H30 0.774556 0.170851 0.683324 0.035 Uiso calc U . R 1.0 . .
H H31 0.714392 0.252444 0.672843 0.035 Uiso calc U . R 1.0 . .
C C35 0.68558(17) 0.7668(5) 0.56047(19) 0.0319(8) Uani d . . . 1.0 . .
H H38 0.715579 0.804407 0.540164 0.038 Uiso calc U . R 1.0 . .
H H37 0.652684 0.744376 0.523201 0.038 Uiso calc U . R 1.0 . .
C C36 0.63928(15) 0.8729(5) 0.6416(2) 0.0289(7) Uani d . . . 1.0 . .
C C37 0.54411(15) 0.5087(5) 0.95247(19) 0.0311(7) Uani d . . . 1.0 . .
H H41 0.516529 0.601132 0.952985 0.047 Uiso calc U . R 1.0 . .
H H40 0.566645 0.489912 0.998586 0.047 Uiso calc U . R 1.0 . .
H H42 0.525886 0.395667 0.935078 0.047 Uiso calc U . R 1.0 . .
C C41 0.5777(3) 0.0126(8) 0.4410(3) 0.0660(16) Uani d . . . 1.0 . .
H H55 0.617103 0.023063 0.461356 0.099 Uiso calc U . R 1.0 . .
H H56 0.571483 -0.070717 0.402538 0.099 Uiso calc U . R 1.0 . .
H H57 0.559544 -0.033204 0.474778 0.099 Uiso calc U . R 1.0 . .
C C38 0.63065(15) 0.4448(4) 0.91673(19) 0.0293(7) Uani d . . . 1.0 . .
H H48 0.61806 0.318424 0.909859 0.035 Uiso calc U . R 1.0 . .
H H43 0.650989 0.473405 0.882363 0.035 Uiso calc U . R 1.0 . .
C C39 0.66908(16) 0.4648(5) 0.9878(2) 0.0357(8) Uani d . . . 1.0 . .
H H45 0.649758 0.426736 1.022166 0.043 Uiso calc U . R 1.0 . .
H H44 0.70125 0.385538 0.991868 0.043 Uiso calc U . R 1.0 . .
C C40 0.68822(16) 0.6606(5) 1.0012(2) 0.0376(9) Uani d . . . 1.0 . .
H H46 0.71159 0.69173 0.970486 0.045 Uiso calc U . R 1.0 . .
H H47 0.711045 0.669754 1.048239 0.045 Uiso calc U . R 1.0 . .


_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 C21 . 1.210(5) ?
O2 C22 . 1.430(4) ?
O2 H53 . 0.84 ?
O3 C9 . 1.207(5) ?
O4 C26 . 1.431(5) ?
O4 H54 . 0.84 ?
O5 C31 . 1.400(5) ?
O5 C30 . 1.441(5) ?
O6 C31 . 1.430(5) ?
O6 C32 . 1.472(4) ?
O7 C36 . 1.341(5) ?
O7 C35 . 1.457(5) ?
O8 C36 . 1.204(5) ?
C1 C2 . 1.546(5) ?
C1 H1 . 0.98 ?
C1 H3 . 0.98 ?
C1 H52 . 0.98 ?
C2 C16 . 1.527(7) ?
C2 C40 . 1.543(5) ?
C2 C3 . 1.562(5) ?
C3 C17 . 1.528(5) ?
C3 C4 . 1.559(4) ?
C3 H7 . 1.0 ?
C4 C5 . 1.521(5) ?
C4 C37 . 1.535(5) ?
C4 C38 . 1.543(5) ?
C5 C19 . 1.344(5) ?
C5 C6 . 1.519(4) ?
C6 C7 . 1.549(5) ?
C6 C22 . 1.559(4) ?
C6 H39 . 1.0 ?
C7 C8 . 1.555(5) ?
C7 H18 . 0.99 ?
C7 H17 . 0.99 ?
C8 C9 . 1.535(5) ?
C8 C28 . 1.556(5) ?
C8 C20 . 1.586(5) ?
C9 C10 . 1.535(5) ?
O9 C41 . 1.393(7) ?
O9 H58 . 0.84 ?
C10 C36 . 1.514(5) ?
C10 C29 . 1.548(5) ?
C10 C11 . 1.589(5) ?
C11 C26 . 1.539(5) ?
C11 C12 . 1.542(5) ?
C11 H25 . 1.0 ?
C12 C35 . 1.529(5) ?
C12 C32 . 1.551(5) ?
C12 C13 . 1.552(5) ?
C13 C31 . 1.526(5) ?
C13 C14 . 1.573(5) ?
C13 H36 . 1.0 ?
C14 C15 . 1.511(6) ?
C14 C34 . 1.538(5) ?
C14 C30 . 1.559(5) ?
C15 H35 . 0.98 ?
C15 H34 . 0.98 ?
C15 H2 . 0.98 ?
C16 H5 . 0.98 ?
C16 H6 . 0.98 ?
C16 H4 . 0.98 ?
C17 C18 . 1.524(5) ?
C17 H8 . 0.99 ?
C17 H51 . 0.99 ?
C18 C19 . 1.504(4) ?
C18 H50 . 0.99 ?
C18 H49 . 0.99 ?
C19 C20 . 1.508(5) ?
C20 C21 . 1.524(5) ?
C20 H9 . 1.0 ?
C21 C22 . 1.551(5) ?
C22 C23 . 1.553(5) ?
C23 C25 . 1.531(5) ?
C23 C24 . 1.532(5) ?
C23 H16 . 1.0 ?
C24 H12 . 0.98 ?
C24 H11 . 0.98 ?
C24 H10 . 0.98 ?
C25 H13 . 0.98 ?
C25 H14 . 0.98 ?
C25 H15 . 0.98 ?
C26 C27 . 1.532(5) ?
C26 H24 . 1.0 ?
C27 C28 . 1.556(5) ?
C27 H23 . 0.99 ?
C27 H19 . 0.99 ?
C28 C29 . 1.545(5) ?
C28 H22 . 1.0 ?
C29 H21 . 0.99 ?
C29 H20 . 0.99 ?
C30 H32 . 0.99 ?
C30 H33 . 0.99 ?
C31 H26 . 1.0 ?
C32 C33 . 1.530(5) ?
C32 H27 . 1.0 ?
C33 C34 . 1.536(5) ?
C33 H28 . 0.99 ?
C33 H29 . 0.99 ?
C34 H30 . 0.99 ?
C34 H31 . 0.99 ?
C35 H38 . 0.99 ?
C35 H37 . 0.99 ?
C37 H41 . 0.98 ?
C37 H40 . 0.98 ?
C37 H42 . 0.98 ?
C41 H55 . 0.98 ?
C41 H56 . 0.98 ?
C41 H57 . 0.98 ?
C38 C39 . 1.537(5) ?
C38 H48 . 0.99 ?
C38 H43 . 0.99 ?
C39 C40 . 1.535(5) ?
C39 H45 . 0.99 ?
C39 H44 . 0.99 ?
C40 H46 . 0.99 ?
C40 H47 . 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
C22 O2 H53 . . 109.5 ?
C26 O4 H54 . . 109.5 ?
C31 O5 C30 . . 108.0(3) ?
C31 O6 C32 . . 109.5(3) ?
C36 O7 C35 . . 117.0(3) ?
C2 C1 H1 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
C2 C1 H52 . . 109.5 ?
H1 C1 H52 . . 109.5 ?
H3 C1 H52 . . 109.5 ?
C16 C2 C40 . . 112.1(3) ?
C16 C2 C1 . . 107.1(3) ?
C40 C2 C1 . . 106.3(3) ?
C16 C2 C3 . . 115.8(3) ?
C40 C2 C3 . . 106.9(3) ?
C1 C2 C3 . . 108.1(3) ?
C17 C3 C4 . . 110.4(3) ?
C17 C3 C2 . . 116.9(3) ?
C4 C3 C2 . . 115.2(3) ?
C17 C3 H7 . . 104.2 ?
C4 C3 H7 . . 104.2 ?
C2 C3 H7 . . 104.2 ?
C5 C4 C37 . . 108.0(3) ?
C5 C4 C38 . . 109.8(3) ?
C37 C4 C38 . . 109.6(3) ?
C5 C4 C3 . . 107.7(3) ?
C37 C4 C3 . . 114.8(3) ?
C38 C4 C3 . . 106.9(3) ?
C19 C5 C6 . . 112.9(3) ?
C19 C5 C4 . . 123.7(3) ?
C6 C5 C4 . . 123.3(3) ?
C5 C6 C7 . . 108.6(3) ?
C5 C6 C22 . . 109.0(3) ?
C7 C6 C22 . . 107.9(3) ?
C5 C6 H39 . . 110.4 ?
C7 C6 H39 . . 110.4 ?
C22 C6 H39 . . 110.4 ?
C6 C7 C8 . . 110.5(3) ?
C6 C7 H18 . . 109.6 ?
C8 C7 H18 . . 109.6 ?
C6 C7 H17 . . 109.6 ?
C8 C7 H17 . . 109.6 ?
H18 C7 H17 . . 108.1 ?
C9 C8 C7 . . 110.6(3) ?
C9 C8 C28 . . 102.5(3) ?
C7 C8 C28 . . 117.9(3) ?
C9 C8 C20 . . 107.5(3) ?
C7 C8 C20 . . 107.3(3) ?
C28 C8 C20 . . 110.6(3) ?
O3 C9 C8 . . 126.7(3) ?
O3 C9 C10 . . 124.3(3) ?
C8 C9 C10 . . 108.6(3) ?
C41 O9 H58 . . 109.5 ?
C36 C10 C9 . . 109.3(3) ?
C36 C10 C29 . . 110.3(3) ?
C9 C10 C29 . . 102.0(3) ?
C36 C10 C11 . . 118.2(3) ?
C9 C10 C11 . . 103.3(3) ?
C29 C10 C11 . . 112.2(3) ?
C26 C11 C12 . . 115.8(3) ?
C26 C11 C10 . . 110.8(3) ?
C12 C11 C10 . . 110.7(3) ?
C26 C11 H25 . . 106.3 ?
C12 C11 H25 . . 106.3 ?
C10 C11 H25 . . 106.3 ?
C35 C12 C11 . . 107.2(3) ?
C35 C12 C32 . . 107.1(3) ?
C11 C12 C32 . . 119.9(3) ?
C35 C12 C13 . . 111.4(3) ?
C11 C12 C13 . . 114.1(3) ?
C32 C12 C13 . . 96.8(3) ?
C31 C13 C12 . . 101.3(3) ?
C31 C13 C14 . . 102.5(3) ?
C12 C13 C14 . . 114.6(3) ?
C31 C13 H36 . . 112.5 ?
C12 C13 H36 . . 112.5 ?
C14 C13 H36 . . 112.5 ?
C15 C14 C34 . . 111.3(3) ?
C15 C14 C30 . . 110.4(3) ?
C34 C14 C30 . . 107.2(3) ?
C15 C14 C13 . . 111.4(3) ?
C34 C14 C13 . . 113.1(3) ?
C30 C14 C13 . . 103.0(3) ?
C14 C15 H35 . . 109.5 ?
C14 C15 H34 . . 109.5 ?
H35 C15 H34 . . 109.5 ?
C14 C15 H2 . . 109.5 ?
H35 C15 H2 . . 109.5 ?
H34 C15 H2 . . 109.5 ?
C2 C16 H5 . . 109.5 ?
C2 C16 H6 . . 109.5 ?
H5 C16 H6 . . 109.5 ?
C2 C16 H4 . . 109.5 ?
H5 C16 H4 . . 109.5 ?
H6 C16 H4 . . 109.5 ?
C18 C17 C3 . . 108.3(3) ?
C18 C17 H8 . . 110.0 ?
C3 C17 H8 . . 110.0 ?
C18 C17 H51 . . 110.0 ?
C3 C17 H51 . . 110.0 ?
H8 C17 H51 . . 108.4 ?
C19 C18 C17 . . 109.8(3) ?
C19 C18 H50 . . 109.7 ?
C17 C18 H50 . . 109.7 ?
C19 C18 H49 . . 109.7 ?
C17 C18 H49 . . 109.7 ?
H50 C18 H49 . . 108.2 ?
C5 C19 C18 . . 124.6(3) ?
C5 C19 C20 . . 114.8(3) ?
C18 C19 C20 . . 120.6(3) ?
C19 C20 C21 . . 107.8(3) ?
C19 C20 C8 . . 108.7(3) ?
C21 C20 C8 . . 105.3(3) ?
C19 C20 H9 . . 111.6 ?
C21 C20 H9 . . 111.6 ?
C8 C20 H9 . . 111.6 ?
O1 C21 C20 . . 123.9(3) ?
O1 C21 C22 . . 122.8(3) ?
C20 C21 C22 . . 113.2(3) ?
O2 C22 C21 . . 106.8(3) ?
O2 C22 C23 . . 110.4(3) ?
C21 C22 C23 . . 113.3(3) ?
O2 C22 C6 . . 108.0(3) ?
C21 C22 C6 . . 105.3(3) ?
C23 C22 C6 . . 112.8(3) ?
C25 C23 C24 . . 108.8(3) ?
C25 C23 C22 . . 111.0(3) ?
C24 C23 C22 . . 114.3(3) ?
C25 C23 H16 . . 107.5 ?
C24 C23 H16 . . 107.5 ?
C22 C23 H16 . . 107.5 ?
C23 C24 H12 . . 109.5 ?
C23 C24 H11 . . 109.5 ?
H12 C24 H11 . . 109.5 ?
C23 C24 H10 . . 109.5 ?
H12 C24 H10 . . 109.5 ?
H11 C24 H10 . . 109.5 ?
C23 C25 H13 . . 109.5 ?
C23 C25 H14 . . 109.5 ?
H13 C25 H14 . . 109.5 ?
C23 C25 H15 . . 109.5 ?
H13 C25 H15 . . 109.5 ?
H14 C25 H15 . . 109.5 ?
O4 C26 C27 . . 113.1(3) ?
O4 C26 C11 . . 108.9(3) ?
C27 C26 C11 . . 111.6(3) ?
O4 C26 H24 . . 107.7 ?
C27 C26 H24 . . 107.7 ?
C11 C26 H24 . . 107.7 ?
C26 C27 C28 . . 115.0(3) ?
C26 C27 H23 . . 108.5 ?
C28 C27 H23 . . 108.5 ?
C26 C27 H19 . . 108.5 ?
C28 C27 H19 . . 108.5 ?
H23 C27 H19 . . 107.5 ?
C29 C28 C27 . . 107.8(3) ?
C29 C28 C8 . . 102.6(3) ?
C27 C28 C8 . . 114.5(3) ?
C29 C28 H22 . . 110.5 ?
C27 C28 H22 . . 110.5 ?
C8 C28 H22 . . 110.5 ?
C28 C29 C10 . . 100.1(3) ?
C28 C29 H21 . . 111.8 ?
C10 C29 H21 . . 111.8 ?
C28 C29 H20 . . 111.8 ?
C10 C29 H20 . . 111.8 ?
H21 C29 H20 . . 109.5 ?
O5 C30 C14 . . 107.7(3) ?
O5 C30 H32 . . 110.2 ?
C14 C30 H32 . . 110.2 ?
O5 C30 H33 . . 110.2 ?
C14 C30 H33 . . 110.2 ?
H32 C30 H33 . . 108.5 ?
O5 C31 O6 . . 111.4(3) ?
O5 C31 C13 . . 107.2(3) ?
O6 C31 C13 . . 105.0(3) ?
O5 C31 H26 . . 111.0 ?
O6 C31 H26 . . 111.0 ?
C13 C31 H26 . . 111.0 ?
O6 C32 C33 . . 109.4(3) ?
O6 C32 C12 . . 101.8(3) ?
C33 C32 C12 . . 114.6(3) ?
O6 C32 H27 . . 110.3 ?
C33 C32 H27 . . 110.3 ?
C12 C32 H27 . . 110.3 ?
C32 C33 C34 . . 112.5(3) ?
C32 C33 H28 . . 109.1 ?
C34 C33 H28 . . 109.1 ?
C32 C33 H29 . . 109.1 ?
C34 C33 H29 . . 109.1 ?
H28 C33 H29 . . 107.8 ?
C33 C34 C14 . . 112.9(3) ?
C33 C34 H30 . . 109.0 ?
C14 C34 H30 . . 109.0 ?
C33 C34 H31 . . 109.0 ?
C14 C34 H31 . . 109.0 ?
H30 C34 H31 . . 107.8 ?
O7 C35 C12 . . 111.1(3) ?
O7 C35 H38 . . 109.4 ?
C12 C35 H38 . . 109.4 ?
O7 C35 H37 . . 109.4 ?
C12 C35 H37 . . 109.4 ?
H38 C35 H37 . . 108.0 ?
O8 C36 O7 . . 118.9(3) ?
O8 C36 C10 . . 122.8(3) ?
O7 C36 C10 . . 118.2(3) ?
C4 C37 H41 . . 109.5 ?
C4 C37 H40 . . 109.5 ?
H41 C37 H40 . . 109.5 ?
C4 C37 H42 . . 109.5 ?
H41 C37 H42 . . 109.5 ?
H40 C37 H42 . . 109.5 ?
O9 C41 H55 . . 109.5 ?
O9 C41 H56 . . 109.5 ?
H55 C41 H56 . . 109.5 ?
O9 C41 H57 . . 109.5 ?
H55 C41 H57 . . 109.5 ?
H56 C41 H57 . . 109.5 ?
C39 C38 C4 . . 111.8(3) ?
C39 C38 H48 . . 109.3 ?
C4 C38 H48 . . 109.3 ?
C39 C38 H43 . . 109.3 ?
C4 C38 H43 . . 109.3 ?
H48 C38 H43 . . 107.9 ?
C40 C39 C38 . . 110.9(3) ?
C40 C39 H45 . . 109.5 ?
C38 C39 H45 . . 109.5 ?
C40 C39 H44 . . 109.5 ?
C38 C39 H44 . . 109.5 ?
H45 C39 H44 . . 108.1 ?
C39 C40 C2 . . 114.5(3) ?
C39 C40 H46 . . 108.6 ?
C2 C40 H46 . . 108.6 ?
C39 C40 H47 . . 108.6 ?
C2 C40 H47 . . 108.6 ?
H46 C40 H47 . . 107.6 ?

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
C16 C2 C3 C17 . . . . 61.6(4) ?
C40 C2 C3 C17 . . . . -172.7(3) ?
C1 C2 C3 C17 . . . . -58.6(4) ?
C16 C2 C3 C4 . . . . -70.5(4) ?
C40 C2 C3 C4 . . . . 55.2(4) ?
C1 C2 C3 C4 . . . . 169.3(3) ?
C17 C3 C4 C5 . . . . 48.3(4) ?
C2 C3 C4 C5 . . . . -176.6(3) ?
C17 C3 C4 C37 . . . . -71.9(4) ?
C2 C3 C4 C37 . . . . 63.2(4) ?
C17 C3 C4 C38 . . . . 166.3(3) ?
C2 C3 C4 C38 . . . . -58.6(4) ?
C37 C4 C5 C19 . . . . 114.5(4) ?
C38 C4 C5 C19 . . . . -126.0(4) ?
C3 C4 C5 C19 . . . . -10.0(5) ?
C37 C4 C5 C6 . . . . -68.7(4) ?
C38 C4 C5 C6 . . . . 50.7(4) ?
C3 C4 C5 C6 . . . . 166.8(3) ?
C19 C5 C6 C7 . . . . 63.3(4) ?
C4 C5 C6 C7 . . . . -113.8(4) ?
C19 C5 C6 C22 . . . . -54.0(4) ?
C4 C5 C6 C22 . . . . 128.9(3) ?
C5 C6 C7 C8 . . . . -50.5(3) ?
C22 C6 C7 C8 . . . . 67.5(3) ?
C6 C7 C8 C9 . . . . 109.4(3) ?
C6 C7 C8 C28 . . . . -133.2(3) ?
C6 C7 C8 C20 . . . . -7.6(4) ?
C7 C8 C9 O3 . . . . -40.1(5) ?
C28 C8 C9 O3 . . . . -166.6(3) ?
C20 C8 C9 O3 . . . . 76.8(4) ?
C7 C8 C9 C10 . . . . 133.6(3) ?
C28 C8 C9 C10 . . . . 7.0(3) ?
C20 C8 C9 C10 . . . . -109.6(3) ?
O3 C9 C10 C36 . . . . -46.6(4) ?
C8 C9 C10 C36 . . . . 139.5(3) ?
O3 C9 C10 C29 . . . . -163.4(3) ?
C8 C9 C10 C29 . . . . 22.8(3) ?
O3 C9 C10 C11 . . . . 80.1(4) ?
C8 C9 C10 C11 . . . . -93.8(3) ?
C36 C10 C11 C26 . . . . -138.1(3) ?
C9 C10 C11 C26 . . . . 101.0(3) ?
C29 C10 C11 C26 . . . . -8.1(4) ?
C36 C10 C11 C12 . . . . -8.2(4) ?
C9 C10 C11 C12 . . . . -129.0(3) ?
C29 C10 C11 C12 . . . . 121.9(3) ?
C26 C11 C12 C35 . . . . 90.6(3) ?
C10 C11 C12 C35 . . . . -36.6(4) ?
C26 C11 C12 C32 . . . . -31.6(4) ?
C10 C11 C12 C32 . . . . -158.8(3) ?
C26 C11 C12 C13 . . . . -145.5(3) ?
C10 C11 C12 C13 . . . . 87.3(3) ?
C35 C12 C13 C31 . . . . -64.0(4) ?
C11 C12 C13 C31 . . . . 174.4(3) ?
C32 C12 C13 C31 . . . . 47.4(3) ?
C35 C12 C13 C14 . . . . -173.6(3) ?
C11 C12 C13 C14 . . . . 64.8(4) ?
C32 C12 C13 C14 . . . . -62.2(4) ?
C31 C13 C14 C15 . . . . 135.5(3) ?
C12 C13 C14 C15 . . . . -115.8(4) ?
C31 C13 C14 C34 . . . . -98.3(3) ?
C12 C13 C14 C34 . . . . 10.5(4) ?
C31 C13 C14 C30 . . . . 17.1(3) ?
C12 C13 C14 C30 . . . . 125.8(3) ?
C4 C3 C17 C18 . . . . -70.0(4) ?
C2 C3 C17 C18 . . . . 155.8(3) ?
C3 C17 C18 C19 . . . . 48.1(4) ?
C6 C5 C19 C18 . . . . 173.7(3) ?
C4 C5 C19 C18 . . . . -9.2(6) ?
C6 C5 C19 C20 . . . . -9.2(4) ?
C4 C5 C19 C20 . . . . 167.9(3) ?
C17 C18 C19 C5 . . . . -10.6(5) ?
C17 C18 C19 C20 . . . . 172.4(3) ?
C5 C19 C20 C21 . . . . 61.1(4) ?
C18 C19 C20 C21 . . . . -121.6(3) ?
C5 C19 C20 C8 . . . . -52.5(4) ?
C18 C19 C20 C8 . . . . 124.7(3) ?
C9 C8 C20 C19 . . . . -59.7(4) ?
C7 C8 C20 C19 . . . . 59.2(3) ?
C28 C8 C20 C19 . . . . -170.9(3) ?
C9 C8 C20 C21 . . . . -175.0(3) ?
C7 C8 C20 C21 . . . . -56.0(3) ?
C28 C8 C20 C21 . . . . 73.8(3) ?
C19 C20 C21 O1 . . . . 136.6(4) ?
C8 C20 C21 O1 . . . . -107.5(4) ?
C19 C20 C21 C22 . . . . -47.5(4) ?
C8 C20 C21 C22 . . . . 68.4(4) ?
O1 C21 C22 O2 . . . . 51.3(5) ?
C20 C21 C22 O2 . . . . -124.7(3) ?
O1 C21 C22 C23 . . . . -70.4(4) ?
C20 C21 C22 C23 . . . . 113.6(3) ?
O1 C21 C22 C6 . . . . 165.9(3) ?
C20 C21 C22 C6 . . . . -10.1(4) ?
C5 C6 C22 O2 . . . . 175.3(3) ?
C7 C6 C22 O2 . . . . 57.6(3) ?
C5 C6 C22 C21 . . . . 61.5(4) ?
C7 C6 C22 C21 . . . . -56.2(3) ?
C5 C6 C22 C23 . . . . -62.4(4) ?
C7 C6 C22 C23 . . . . 179.8(3) ?
O2 C22 C23 C25 . . . . 48.8(4) ?
C21 C22 C23 C25 . . . . 168.5(3) ?
C6 C22 C23 C25 . . . . -72.1(4) ?
O2 C22 C23 C24 . . . . -74.7(4) ?
C21 C22 C23 C24 . . . . 45.0(4) ?
C6 C22 C23 C24 . . . . 164.5(3) ?
C12 C11 C26 O4 . . . . -47.4(4) ?
C10 C11 C26 O4 . . . . 79.7(4) ?
C12 C11 C26 C27 . . . . -172.9(3) ?
C10 C11 C26 C27 . . . . -45.8(4) ?
O4 C26 C27 C28 . . . . -83.2(4) ?
C11 C26 C27 C28 . . . . 40.0(4) ?
C26 C27 C28 C29 . . . . 21.1(4) ?
C26 C27 C28 C8 . . . . -92.4(4) ?
C9 C8 C28 C29 . . . . -34.4(3) ?
C7 C8 C28 C29 . . . . -156.0(3) ?
C20 C8 C28 C29 . . . . 80.0(3) ?
C9 C8 C28 C27 . . . . 82.1(3) ?
C7 C8 C28 C27 . . . . -39.5(4) ?
C20 C8 C28 C27 . . . . -163.5(3) ?
C27 C28 C29 C10 . . . . -72.5(3) ?
C8 C28 C29 C10 . . . . 48.8(3) ?
C36 C10 C29 C28 . . . . -159.4(3) ?
C9 C10 C29 C28 . . . . -43.3(3) ?
C11 C10 C29 C28 . . . . 66.6(4) ?
C31 O5 C30 C14 . . . . -22.9(4) ?
C15 C14 C30 O5 . . . . -116.9(3) ?
C34 C14 C30 O5 . . . . 121.7(3) ?
C13 C14 C30 O5 . . . . 2.1(4) ?
C30 O5 C31 O6 . . . . -79.3(4) ?
C30 O5 C31 C13 . . . . 35.1(4) ?
C32 O6 C31 O5 . . . . 118.0(3) ?
C32 O6 C31 C13 . . . . 2.3(4) ?
C12 C13 C31 O5 . . . . -150.7(3) ?
C14 C13 C31 O5 . . . . -32.1(4) ?
C12 C13 C31 O6 . . . . -32.2(3) ?
C14 C13 C31 O6 . . . . 86.4(3) ?
C31 O6 C32 C33 . . . . -93.0(3) ?
C31 O6 C32 C12 . . . . 28.5(4) ?
C35 C12 C32 O6 . . . . 68.9(3) ?
C11 C12 C32 O6 . . . . -168.9(3) ?
C13 C12 C32 O6 . . . . -46.0(3) ?
C35 C12 C32 C33 . . . . -173.2(3) ?
C11 C12 C32 C33 . . . . -50.9(4) ?
C13 C12 C32 C33 . . . . 71.9(3) ?
O6 C32 C33 C34 . . . . 87.6(4) ?
C12 C32 C33 C34 . . . . -25.8(4) ?
C32 C33 C34 C14 . . . . -33.7(4) ?
C15 C14 C34 C33 . . . . 167.6(3) ?
C30 C14 C34 C33 . . . . -71.6(4) ?
C13 C14 C34 C33 . . . . 41.2(4) ?
C36 O7 C35 C12 . . . . -51.0(4) ?
C11 C12 C35 O7 . . . . 68.9(4) ?
C32 C12 C35 O7 . . . . -161.3(3) ?
C13 C12 C35 O7 . . . . -56.6(4) ?
C35 O7 C36 O8 . . . . -176.3(3) ?
C35 O7 C36 C10 . . . . 0.8(5) ?
C9 C10 C36 O8 . . . . -35.8(4) ?
C29 C10 C36 O8 . . . . 75.5(4) ?
C11 C10 C36 O8 . . . . -153.6(3) ?
C9 C10 C36 O7 . . . . 147.2(3) ?
C29 C10 C36 O7 . . . . -101.4(4) ?
C11 C10 C36 O7 . . . . 29.5(5) ?
C5 C4 C38 C39 . . . . 174.1(3) ?
C37 C4 C38 C39 . . . . -67.4(4) ?
C3 C4 C38 C39 . . . . 57.6(4) ?
C4 C38 C39 C40 . . . . -57.3(5) ?
C38 C39 C40 C2 . . . . 55.1(5) ?
C16 C2 C40 C39 . . . . 75.8(5) ?
C1 C2 C40 C39 . . . . -167.4(4) ?
C3 C2 C40 C39 . . . . -52.1(5) ?

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
O2 H53 O5 3_445 0.84 1.96 2.734(4) 153.8 ?
O4 H54 O9 . 0.84 2.01 2.807(5) 157.4 ?
O9 H58 O2 2_656 0.84 2.10 2.943(5) 176.4 ?
C27 H23 O8 1_545 0.99 2.50 3.377(5) 147.1 ?
C32 H27 O4 . 1.00 2.59 3.096(5) 111.0 ?
C33 H29 O7 1_545 0.99 2.59 3.348(5) 133.1 ?
C35 H37 O4 . 0.99 2.38 3.049(5) 124.5 ?



