# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zyh_hp14616_0m
_database_code_depnum_ccdc_archive 'CCDC 1812029'
loop_
_audit_author_name
_audit_author_address
'Yi Guo' 'Huazhong University of Science and Technology'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H46 O6'
_chemical_formula_sum            'C31 H46 O6'
_chemical_formula_weight         514.68

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                   10.7265(2)
_cell_length_b                   15.4183(3)
_cell_length_c                   16.9237(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2798.92(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      70.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   0.5318
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.480
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.741
_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            18027
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.878
_diffrn_reflns_theta_max         70.367
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             4965
_reflns_number_gt                4953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.904

_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)+(0.0433P)²+0.5852P] 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 1999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4965
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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
O12 O 0.98038(11) 0.67051(8) 0.90888(7) 0.0150(3) Uani 1 1 d . . . . .
O29 O 0.77583(13) 0.67985(10) 1.01186(8) 0.0233(3) Uani 1 1 d . . . . .
H29 H 0.7253 0.6628 1.0464 0.035 Uiso 1 1 calc R U . . .
O13 O 1.16773(12) 0.60758(9) 0.92904(7) 0.0191(3) Uani 1 1 d . . . . .
O2 O 1.17915(11) 0.73498(8) 0.75820(7) 0.0145(3) Uani 1 1 d . . . . .
O14 O 0.94012(12) 0.86727(8) 0.64216(8) 0.0204(3) Uani 1 1 d . . . . .
O10 O 1.09520(12) 0.86254(9) 0.86736(8) 0.0211(3) Uani 1 1 d . . . . .
C27 C 0.5025(2) 0.43130(14) 0.78586(14) 0.0315(5) Uani 1 1 d . . . . .
H27A H 0.5424 0.4468 0.7357 0.047 Uiso 1 1 calc R U . . .
H27B H 0.4129 0.4435 0.7827 0.047 Uiso 1 1 calc R U . . .
H27C H 0.5153 0.3694 0.7963 0.047 Uiso 1 1 calc R U . . .
C25 C 0.55861(18) 0.48334(12) 0.85112(12) 0.0217(4) Uani 1 1 d . . . . .
C24 C 0.65381(17) 0.53753(12) 0.84134(11) 0.0196(4) Uani 1 1 d . . . . .
H24 H 0.6845 0.5660 0.8871 0.024 Uiso 1 1 calc R U . . .
C23 C 0.71741(17) 0.55777(12) 0.76399(11) 0.0190(4) Uani 1 1 d . . . . .
H23A H 0.6579 0.5877 0.7286 0.023 Uiso 1 1 calc R U . . .
H23B H 0.7426 0.5029 0.7382 0.023 Uiso 1 1 calc R U . . .
C5 C 0.83375(16) 0.61563(11) 0.77581(10) 0.0150(3) Uani 1 1 d . . . . .
H5 H 0.8256 0.6429 0.8292 0.018 Uiso 1 1 calc R U . . .
C4 C 0.95051(16) 0.55951(11) 0.77807(11) 0.0152(4) Uani 1 1 d . . . . .
H4A H 0.9600 0.5310 0.7260 0.018 Uiso 1 1 calc R U . . .
H4B H 0.9379 0.5132 0.8178 0.018 Uiso 1 1 calc R U . . .
C3 C 1.07280(16) 0.60715(11) 0.79757(10) 0.0126(3) Uani 1 1 d . . . . .
C13 C 1.08276(16) 0.62558(10) 0.88643(10) 0.0128(3) Uani 1 1 d . . . . .
C12 C 0.98286(17) 0.72132(11) 0.98110(10) 0.0159(4) Uani 1 1 d . . . . .
H12 H 1.0703 0.7251 1.0013 0.019 Uiso 1 1 calc R U . . .
C29 C 0.89930(17) 0.67966(13) 1.04387(11) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.93930(19) 0.58620(13) 1.05940(11) 0.0241(4) Uani 1 1 d . . . . .
H31A H 0.8839 0.5602 1.0988 0.036 Uiso 1 1 calc R U . . .
H31B H 1.0252 0.5855 1.0792 0.036 Uiso 1 1 calc R U . . .
H31C H 0.9346 0.5529 1.0102 0.036 Uiso 1 1 calc R U . . .
C30 C 0.90624(19) 0.73372(14) 1.11911(11) 0.0243(4) Uani 1 1 d . . . . .
H30A H 0.8773 0.7928 1.1081 0.036 Uiso 1 1 calc R U . . .
H30B H 0.9926 0.7356 1.1379 0.036 Uiso 1 1 calc R U . . .
H30C H 0.8532 0.7075 1.1598 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4988(2) 0.47065(15) 0.93007(15) 0.0387(6) Uani 1 1 d . . . . .
H26A H 0.5494 0.4989 0.9708 0.058 Uiso 1 1 calc R U . . .
H26B H 0.4927 0.4085 0.9415 0.058 Uiso 1 1 calc R U . . .
H26C H 0.4152 0.4962 0.9296 0.058 Uiso 1 1 calc R U . . .
C6 C 0.84393(16) 0.69095(11) 0.71525(10) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.96314(15) 0.74886(11) 0.73387(10) 0.0129(3) Uani 1 1 d . . . . .
C2 C 1.07880(15) 0.69962(10) 0.76172(9) 0.0114(3) Uani 1 1 d . . . . .
C14 C 0.99656(16) 0.80101(11) 0.65673(10) 0.0151(3) Uani 1 1 d . . . . .
C15 C 1.09620(17) 0.77054(12) 0.59853(10) 0.0170(4) Uani 1 1 d . . . . .
H15 H 1.1229 0.7102 0.6119 0.020 Uiso 1 1 calc R U . . .
C16 C 1.20793(19) 0.83293(14) 0.60533(12) 0.0256(4) Uani 1 1 d . . . . .
H16A H 1.1819 0.8915 0.5900 0.038 Uiso 1 1 calc R U . . .
H16B H 1.2750 0.8133 0.5703 0.038 Uiso 1 1 calc R U . . .
H16C H 1.2380 0.8337 0.6600 0.038 Uiso 1 1 calc R U . . .
C17 C 1.04827(19) 0.77394(13) 0.51328(11) 0.0234(4) Uani 1 1 d . . . . .
H17A H 0.9785 0.7334 0.5072 0.035 Uiso 1 1 calc R U . . .
H17B H 1.1156 0.7577 0.4770 0.035 Uiso 1 1 calc R U . . .
H17C H 1.0201 0.8329 0.5011 0.035 Uiso 1 1 calc R U . . .
C9 C 0.91427(16) 0.81822(11) 0.79778(11) 0.0153(4) Uani 1 1 d . . . . .
H9 H 0.9192 0.8752 0.7698 0.018 Uiso 1 1 calc R U . . .
C8 C 0.77362(17) 0.80146(12) 0.80707(12) 0.0200(4) Uani 1 1 d . . . . .
H8A H 0.7568 0.7640 0.8534 0.024 Uiso 1 1 calc R U . . .
H8B H 0.7274 0.8566 0.8133 0.024 Uiso 1 1 calc R U . . .
C7 C 0.73720(17) 0.75591(13) 0.73034(12) 0.0207(4) Uani 1 1 d . . . . .
H7A H 0.7304 0.7980 0.6864 0.025 Uiso 1 1 calc R U . . .
H7B H 0.6566 0.7254 0.7363 0.025 Uiso 1 1 calc R U . . .
C10 C 0.99102(17) 0.83150(11) 0.87299(11) 0.0162(4) Uani 1 1 d . . . . .
C11 C 0.93845(18) 0.81162(12) 0.95469(11) 0.0201(4) Uani 1 1 d . . . . .
H11A H 0.8462 0.8131 0.9530 0.024 Uiso 1 1 calc R U . . .
H11B H 0.9671 0.8560 0.9929 0.024 Uiso 1 1 calc R U . . .
C28 C 0.84201(18) 0.65606(12) 0.63035(11) 0.0192(4) Uani 1 1 d . . . . .
H28A H 0.7698 0.6179 0.6234 0.029 Uiso 1 1 calc R U . . .
H28B H 0.9187 0.6234 0.6202 0.029 Uiso 1 1 calc R U . . .
H28C H 0.8363 0.7047 0.5932 0.029 Uiso 1 1 calc R U . . .
C18 C 1.18883(16) 0.55502(11) 0.77235(11) 0.0142(3) Uani 1 1 d . . . . .
H18A H 1.2642 0.5839 0.7935 0.017 Uiso 1 1 calc R U . . .
H18B H 1.1843 0.4963 0.7959 0.017 Uiso 1 1 calc R U . . .
C19 C 1.20138(16) 0.54650(11) 0.68405(10) 0.0151(4) Uani 1 1 d . . . . .
H19 H 1.1384 0.5140 0.6580 0.018 Uiso 1 1 calc R U . . .
C20 C 1.29065(16) 0.57937(11) 0.63847(11) 0.0155(4) Uani 1 1 d . . . . .
C21 C 1.28609(18) 0.56858(13) 0.55027(11) 0.0217(4) Uani 1 1 d . . . . .
H21A H 1.2164 0.5305 0.5362 0.033 Uiso 1 1 calc R U . . .
H21B H 1.3644 0.5429 0.5318 0.033 Uiso 1 1 calc R U . . .
H21C H 1.2745 0.6254 0.5253 0.033 Uiso 1 1 calc R U . . .
C22 C 1.40048(17) 0.63118(13) 0.66831(11) 0.0215(4) Uani 1 1 d . . . . .
H22A H 1.3925 0.6915 0.6509 0.032 Uiso 1 1 calc R U . . .
H22B H 1.4778 0.6065 0.6472 0.032 Uiso 1 1 calc R U . . .
H22C H 1.4024 0.6291 0.7262 0.032 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
O12 C13 1.353(2) . ?
O12 C12 1.452(2) . ?
O29 C29 1.431(2) . ?
O29 H29 0.8400 . ?
O13 C13 1.195(2) . ?
O2 C2 1.208(2) . ?
O14 C14 1.213(2) . ?
O10 C10 1.219(2) . ?
C27 C25 1.492(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 C24 1.330(3) . ?
C25 C26 1.495(3) . ?
C24 C23 1.509(3) . ?
C24 H24 0.9500 . ?
C23 C5 1.547(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C5 C4 1.523(2) . ?
C5 C6 1.553(2) . ?
C5 H5 1.0000 . ?
C4 C3 1.539(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 C13 1.534(2) . ?
C3 C18 1.542(2) . ?
C3 C2 1.551(2) . ?
C12 C29 1.531(3) . ?
C12 C11 1.538(3) . ?
C12 H12 1.0000 . ?
C29 C30 1.524(3) . ?
C29 C31 1.526(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C6 C28 1.534(2) . ?
C6 C7 1.542(2) . ?
C6 C1 1.591(2) . ?
C1 C2 1.529(2) . ?
C1 C14 1.575(2) . ?
C1 C9 1.609(2) . ?
C14 C15 1.527(3) . ?
C15 C17 1.533(2) . ?
C15 C16 1.541(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 C10 1.530(3) . ?
C9 C8 1.539(2) . ?
C9 H9 1.0000 . ?
C8 C7 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C11 1.524(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 C19 1.506(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.330(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.503(3) . ?
C20 C22 1.510(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C13 O12 C12 119.86(13) . . ?
C29 O29 H29 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25 C27 123.75(18) . . ?
C24 C25 C26 121.52(19) . . ?
C27 C25 C26 114.73(18) . . ?
C25 C24 C23 125.81(18) . . ?
C25 C24 H24 117.1 . . ?
C23 C24 H24 117.1 . . ?
C24 C23 C5 111.83(15) . . ?
C24 C23 H23A 109.3 . . ?
C5 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C5 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C4 C5 C23 109.81(14) . . ?
C4 C5 C6 112.56(14) . . ?
C23 C5 C6 113.75(14) . . ?
C4 C5 H5 106.8 . . ?
C23 C5 H5 106.8 . . ?
C6 C5 H5 106.8 . . ?
C5 C4 C3 115.79(14) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C13 C3 C4 110.97(14) . . ?
C13 C3 C18 108.16(14) . . ?
C4 C3 C18 112.32(13) . . ?
C13 C3 C2 102.14(13) . . ?
C4 C3 C2 112.97(13) . . ?
C18 C3 C2 109.73(13) . . ?
O13 C13 O12 124.65(16) . . ?
O13 C13 C3 126.99(15) . . ?
O12 C13 C3 108.28(14) . . ?
O12 C12 C29 110.30(14) . . ?
O12 C12 C11 103.77(13) . . ?
C29 C12 C11 113.58(15) . . ?
O12 C12 H12 109.7 . . ?
C29 C12 H12 109.7 . . ?
C11 C12 H12 109.7 . . ?
O29 C29 C30 111.13(15) . . ?
O29 C29 C31 109.11(16) . . ?
C30 C29 C31 111.03(16) . . ?
O29 C29 C12 106.16(14) . . ?
C30 C29 C12 108.76(16) . . ?
C31 C29 C12 110.54(15) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C6 C7 111.89(15) . . ?
C28 C6 C5 110.79(15) . . ?
C7 C6 C5 108.91(15) . . ?
C28 C6 C1 113.14(14) . . ?
C7 C6 C1 101.50(13) . . ?
C5 C6 C1 110.21(13) . . ?
C2 C1 C14 108.94(13) . . ?
C2 C1 C6 115.75(13) . . ?
C14 C1 C6 107.78(13) . . ?
C2 C1 C9 112.78(13) . . ?
C14 C1 C9 106.98(13) . . ?
C6 C1 C9 104.14(13) . . ?
O2 C2 C1 118.92(14) . . ?
O2 C2 C3 118.11(14) . . ?
C1 C2 C3 122.92(14) . . ?
O14 C14 C15 118.51(16) . . ?
O14 C14 C1 119.02(16) . . ?
C15 C14 C1 122.46(14) . . ?
C14 C15 C17 111.21(15) . . ?
C14 C15 C16 107.70(15) . . ?
C17 C15 C16 108.04(15) . . ?
C14 C15 H15 109.9 . . ?
C17 C15 H15 109.9 . . ?
C16 C15 H15 109.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C9 C8 117.72(15) . . ?
C10 C9 C1 118.22(14) . . ?
C8 C9 C1 106.06(14) . . ?
C10 C9 H9 104.4 . . ?
C8 C9 H9 104.4 . . ?
C1 C9 H9 104.4 . . ?
C7 C8 C9 103.95(15) . . ?
C7 C8 H8A 111.0 . . ?
C9 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
C9 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C8 C7 C6 104.45(14) . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
O10 C10 C11 119.26(17) . . ?
O10 C10 C9 118.74(16) . . ?
C11 C10 C9 121.92(16) . . ?
C10 C11 C12 109.33(14) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C18 C3 113.10(14) . . ?
C19 C18 H18A 109.0 . . ?
C3 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C3 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 127.34(17) . . ?
C20 C19 H19 116.3 . . ?
C18 C19 H19 116.3 . . ?
C19 C20 C21 120.70(17) . . ?
C19 C20 C22 124.70(17) . . ?
C21 C20 C22 114.58(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C27 C25 C24 C23 2.2(3) . . . . ?
C26 C25 C24 C23 -177.4(2) . . . . ?
C25 C24 C23 C5 -173.64(18) . . . . ?
C24 C23 C5 C4 97.01(18) . . . . ?
C24 C23 C5 C6 -135.83(16) . . . . ?
C23 C5 C4 C3 -174.31(15) . . . . ?
C6 C5 C4 C3 57.9(2) . . . . ?
C5 C4 C3 C13 77.70(18) . . . . ?
C5 C4 C3 C18 -161.09(15) . . . . ?
C5 C4 C3 C2 -36.3(2) . . . . ?
C12 O12 C13 O13 17.7(2) . . . . ?
C12 O12 C13 C3 -159.27(14) . . . . ?
C4 C3 C13 O13 127.43(18) . . . . ?
C18 C3 C13 O13 3.8(2) . . . . ?
C2 C3 C13 O13 -111.91(18) . . . . ?
C4 C3 C13 O12 -55.72(17) . . . . ?
C18 C3 C13 O12 -179.34(13) . . . . ?
C2 C3 C13 O12 64.94(15) . . . . ?
C13 O12 C12 C29 -110.32(17) . . . . ?
C13 O12 C12 C11 127.68(15) . . . . ?
O12 C12 C29 O29 -61.41(18) . . . . ?
C11 C12 C29 O29 54.6(2) . . . . ?
O12 C12 C29 C30 178.93(14) . . . . ?
C11 C12 C29 C30 -65.1(2) . . . . ?
O12 C12 C29 C31 56.79(19) . . . . ?
C11 C12 C29 C31 172.80(15) . . . . ?
C4 C5 C6 C28 69.60(18) . . . . ?
C23 C5 C6 C28 -56.11(19) . . . . ?
C4 C5 C6 C7 -166.92(14) . . . . ?
C23 C5 C6 C7 67.36(19) . . . . ?
C4 C5 C6 C1 -56.39(18) . . . . ?
C23 C5 C6 C1 177.89(14) . . . . ?
C28 C6 C1 C2 -86.87(18) . . . . ?
C7 C6 C1 C2 153.09(15) . . . . ?
C5 C6 C1 C2 37.8(2) . . . . ?
C28 C6 C1 C14 35.34(19) . . . . ?
C7 C6 C1 C14 -84.70(16) . . . . ?
C5 C6 C1 C14 160.00(14) . . . . ?
C28 C6 C1 C9 148.74(15) . . . . ?
C7 C6 C1 C9 28.70(16) . . . . ?
C5 C6 C1 C9 -86.60(15) . . . . ?
C14 C1 C2 O2 40.33(19) . . . . ?
C6 C1 C2 O2 161.92(15) . . . . ?
C9 C1 C2 O2 -78.29(19) . . . . ?
C14 C1 C2 C3 -142.15(15) . . . . ?
C6 C1 C2 C3 -20.6(2) . . . . ?
C9 C1 C2 C3 99.23(17) . . . . ?
C13 C3 C2 O2 76.84(17) . . . . ?
C4 C3 C2 O2 -163.90(15) . . . . ?
C18 C3 C2 O2 -37.7(2) . . . . ?
C13 C3 C2 C1 -100.70(16) . . . . ?
C4 C3 C2 C1 18.6(2) . . . . ?
C18 C3 C2 C1 144.72(15) . . . . ?
C2 C1 C14 O14 -151.74(15) . . . . ?
C6 C1 C14 O14 81.93(19) . . . . ?
C9 C1 C14 O14 -29.5(2) . . . . ?
C2 C1 C14 C15 29.3(2) . . . . ?
C6 C1 C14 C15 -97.02(18) . . . . ?
C9 C1 C14 C15 151.51(15) . . . . ?
O14 C14 C15 C17 -46.8(2) . . . . ?
C1 C14 C15 C17 132.11(17) . . . . ?
O14 C14 C15 C16 71.4(2) . . . . ?
C1 C14 C15 C16 -109.68(17) . . . . ?
C2 C1 C9 C10 4.4(2) . . . . ?
C14 C1 C9 C10 -115.36(16) . . . . ?
C6 C1 C9 C10 130.68(15) . . . . ?
C2 C1 C9 C8 -130.34(15) . . . . ?
C14 C1 C9 C8 109.91(15) . . . . ?
C6 C1 C9 C8 -4.05(17) . . . . ?
C10 C9 C8 C7 -157.66(15) . . . . ?
C1 C9 C8 C7 -22.66(19) . . . . ?
C9 C8 C7 C6 42.24(18) . . . . ?
C28 C6 C7 C8 -164.99(15) . . . . ?
C5 C6 C7 C8 72.19(17) . . . . ?
C1 C6 C7 C8 -44.07(17) . . . . ?
C8 C9 C10 O10 -164.73(16) . . . . ?
C1 C9 C10 O10 65.7(2) . . . . ?
C8 C9 C10 C11 11.9(2) . . . . ?
C1 C9 C10 C11 -117.61(18) . . . . ?
O10 C10 C11 C12 -85.3(2) . . . . ?
C9 C10 C11 C12 98.07(19) . . . . ?
O12 C12 C11 C10 -37.50(19) . . . . ?
C29 C12 C11 C10 -157.28(15) . . . . ?
C13 C3 C18 C19 -169.80(14) . . . . ?
C4 C3 C18 C19 67.39(18) . . . . ?
C2 C3 C18 C19 -59.14(18) . . . . ?
C3 C18 C19 C20 114.67(19) . . . . ?
C18 C19 C20 C21 -176.91(16) . . . . ?
C18 C19 C20 C22 1.4(3) . . . . ?

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
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .
O29 H29 O10 0.84 2.06 2.8913(19) 172.7 2_467
C12 H12 O29 1.00 2.66 3.494(2) 141.5 2_567
C30 H30C O2 0.98 2.49 3.237(2) 132.9 2_467
C9 H9 O14 1.00 2.17 2.754(2) 115.3 .

_refine_diff_density_max         0.160
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_zyh_gy1576_0m
_database_code_depnum_ccdc_archive 'CCDC 1936569'
loop_
_audit_author_name
_audit_author_address
'Yi Guo'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H44 O6'
_chemical_formula_sum            'C29 H44 O6'
_chemical_formula_weight         488.64

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                   11.4340(3)
_cell_length_b                   11.8435(4)
_cell_length_c                   20.1913(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.0100(10)
_cell_angle_gamma                90
_cell_volume                     2723.83(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      70.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   0.4495
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.897
_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            26357
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.332
_diffrn_reflns_theta_max         70.330
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.862
_reflns_number_total             8708
_reflns_number_gt                8612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.648
_reflns_Friedel_fraction_max     0.694
_reflns_Friedel_fraction_full    0.724

_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)+(0.1233P)²+0.3379P] 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 3278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8708
_refine_ls_number_parameters     653
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.02320(16) 0.84951(16) 0.09577(9) 0.0131(4) Uani 1 1 d . . . . .
O2 O -0.08114(16) 0.70611(17) 0.21646(9) 0.0137(4) Uani 1 1 d . . . . .
H2A H -0.0830 0.7753 0.2074 0.021 Uiso 1 1 calc R U . . .
O3 O -0.10904(17) 0.50869(18) 0.13422(9) 0.0166(4) Uani 1 1 d . . . . .
O4 O -0.06744(17) 0.64315(17) 0.06323(9) 0.0172(4) Uani 1 1 d . . . . .
O5 O 0.12534(17) 1.06093(19) 0.06941(9) 0.0196(4) Uani 1 1 d . . . . .
H5 H 0.1178 1.0814 0.0294 0.029 Uiso 1 1 calc R U . . .
O6 O 0.22209(17) 0.59281(18) 0.12532(10) 0.0176(4) Uani 1 1 d . . . . .
O7 O 0.52909(16) 0.35731(17) 0.40316(9) 0.0143(4) Uani 1 1 d . . . . .
O8 O 0.67293(17) 0.01516(18) 0.39317(10) 0.0187(4) Uani 1 1 d . . . . .
O9 O 0.59635(18) 0.15043(18) 0.45182(9) 0.0180(4) Uani 1 1 d . . . . .
O10 O 0.68743(17) 0.21538(17) 0.31074(9) 0.0158(4) Uani 1 1 d . . . . .
H10A H 0.6934 0.2779 0.3303 0.024 Uiso 1 1 calc R U . . .
O11 O 0.34992(17) 0.09519(18) 0.35105(10) 0.0174(4) Uani 1 1 d . . . . .
C1 C -0.0307(3) 0.9676(3) 0.48672(16) 0.0317(8) Uani 1 1 d . . . . .
H1 H 0.0058 1.0412 0.4801 0.048 Uiso 1 1 calc R U . . .
H27 H -0.0207 0.9476 0.5340 0.048 Uiso 1 1 calc R U . . .
H28 H -0.1146 0.9717 0.4721 0.048 Uiso 1 1 calc R U . . .
C2 C 0.0265(3) 0.8796(3) 0.44690(14) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.1178(3) 0.9038(3) 0.41363(13) 0.0177(6) Uani 1 1 d . . . . .
H29 H 0.1457 0.9794 0.4168 0.021 Uiso 1 1 calc R U . . .
C4 C 0.1824(3) 0.8245(3) 0.37123(13) 0.0178(6) Uani 1 1 d . . . . .
H23 H 0.1813 0.7475 0.3902 0.021 Uiso 1 1 calc R U . . .
H22 H 0.2654 0.8487 0.3717 0.021 Uiso 1 1 calc R U . . .
C5 C 0.1265(2) 0.8218(3) 0.29858(12) 0.0139(5) Uani 1 1 d . . . . .
H30 H 0.0446 0.7928 0.2996 0.017 Uiso 1 1 calc R U . . .
C6 C 0.1913(2) 0.7421(2) 0.25200(13) 0.0128(5) Uani 1 1 d . . . . .
C7 C 0.1174(2) 0.7361(2) 0.18051(12) 0.0114(5) Uani 1 1 d . . . . .
C8 C 0.0109(2) 0.6525(2) 0.18315(12) 0.0124(5) Uani 1 1 d . . . . .
C9 C 0.0413(2) 0.5409(2) 0.21809(13) 0.0137(5) Uani 1 1 d . . . . .
H12 H 0.1052 0.5069 0.1937 0.016 Uiso 1 1 calc R U . . .
C10 C -0.0674(2) 0.4666(2) 0.20090(13) 0.0166(6) Uani 1 1 d . . . . .
C11 C -0.1645(3) 0.4770(3) 0.24704(14) 0.0214(6) Uani 1 1 d . . . . .
H10 H -0.1887 0.5561 0.2494 0.032 Uiso 1 1 calc R U . . .
H11 H -0.1358 0.4506 0.2915 0.032 Uiso 1 1 calc R U . . .
H2 H -0.2317 0.4309 0.2300 0.032 Uiso 1 1 calc R U . . .
C12 C -0.0660(3) 0.9280(3) -0.00247(14) 0.0193(6) Uani 1 1 d . . . . .
H45 H 0.0108 0.9308 -0.0205 0.029 Uiso 1 1 calc R U . . .
H4 H -0.1161 0.9884 -0.0224 0.029 Uiso 1 1 calc R U . . .
H3 H -0.1030 0.8548 -0.0129 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0502(2) 0.9438(3) 0.07278(13) 0.0159(6) Uani 1 1 d . . . . .
C14 C 0.0709(2) 0.8520(2) 0.16073(12) 0.0123(5) Uani 1 1 d . . . . .
C15 C -0.0554(2) 0.6066(2) 0.11870(13) 0.0125(5) Uani 1 1 d . . . . .
C16 C -0.0367(3) 0.3434(3) 0.19054(15) 0.0225(6) Uani 1 1 d . . . . .
H9 H -0.1075 0.3019 0.1742 0.034 Uiso 1 1 calc R U . . .
H8 H -0.0043 0.3108 0.2328 0.034 Uiso 1 1 calc R U . . .
H7 H 0.0217 0.3382 0.1579 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0940(2) 0.5575(2) 0.28871(13) 0.0147(5) Uani 1 1 d . . . . .
H34 H 0.1106 0.4838 0.3107 0.018 Uiso 1 1 calc R U . . .
H33 H 0.0398 0.6007 0.3148 0.018 Uiso 1 1 calc R U . . .
C18 C 0.2085(2) 0.6237(2) 0.28310(13) 0.0147(5) Uani 1 1 d . . . . .
H32 H 0.2599 0.5792 0.2560 0.018 Uiso 1 1 calc R U . . .
H31 H 0.2495 0.6317 0.3281 0.018 Uiso 1 1 calc R U . . .
C19 C 0.3143(2) 0.7902(2) 0.24331(14) 0.0161(5) Uani 1 1 d . . . . .
H15 H 0.3551 0.8056 0.2871 0.024 Uiso 1 1 calc R U . . .
H14 H 0.3066 0.8604 0.2176 0.024 Uiso 1 1 calc R U . . .
H13 H 0.3594 0.7352 0.2197 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1181(2) 0.9416(2) 0.27050(13) 0.0149(5) Uani 1 1 d . . . . .
H20 H 0.0647 0.9865 0.2962 0.018 Uiso 1 1 calc R U . . .
H21 H 0.1967 0.9773 0.2762 0.018 Uiso 1 1 calc R U . . .
C21 C 0.0740(2) 0.9446(2) 0.19819(13) 0.0135(5) Uani 1 1 d . . . . .
C22 C 0.0340(2) 1.0564(2) 0.17020(13) 0.0154(6) Uani 1 1 d . . . . .
H18 H 0.0940 1.1142 0.1835 0.019 Uiso 1 1 calc R U . . .
H19 H -0.0397 1.0783 0.1892 0.019 Uiso 1 1 calc R U . . .
C23 C 0.0129(2) 1.0542(2) 0.09418(13) 0.0158(5) Uani 1 1 d . . . . .
H17 H -0.0361 1.1204 0.0783 0.019 Uiso 1 1 calc R U . . .
C24 C -0.0302(4) 0.7654(3) 0.4473(2) 0.0421(10) Uani 1 1 d . . . . .
H24 H -0.1126 0.7715 0.4296 0.063 Uiso 1 1 calc R U . . .
H25 H -0.0262 0.7366 0.4930 0.063 Uiso 1 1 calc R U . . .
H26 H 0.0110 0.7134 0.4196 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2015(2) 0.6926(2) 0.12884(13) 0.0123(5) Uani 1 1 d . . . . .
C26 C 0.2595(2) 0.7747(2) 0.08304(13) 0.0153(5) Uani 1 1 d . . . . .
H35 H 0.2415 0.8543 0.0952 0.018 Uiso 1 1 calc R U . . .
C27 C 0.3932(2) 0.7569(3) 0.08720(15) 0.0214(6) Uani 1 1 d . . . . .
H37 H 0.4301 0.7974 0.1259 0.032 Uiso 1 1 calc R U . . .
H38 H 0.4239 0.7857 0.0467 0.032 Uiso 1 1 calc R U . . .
H36 H 0.4107 0.6761 0.0917 0.032 Uiso 1 1 calc R U . . .
C28 C 0.2072(3) 0.7495(3) 0.01148(14) 0.0198(6) Uani 1 1 d . . . . .
H39 H 0.2329 0.6746 -0.0020 0.030 Uiso 1 1 calc R U . . .
H41 H 0.2342 0.8066 -0.0188 0.030 Uiso 1 1 calc R U . . .
H40 H 0.1213 0.7512 0.0098 0.030 Uiso 1 1 calc R U . . .
C29 C -0.1686(2) 0.9345(3) 0.10181(14) 0.0199(6) Uani 1 1 d . . . . .
H42 H -0.2080 0.8650 0.0859 0.030 Uiso 1 1 calc R U . . .
H44 H -0.2173 0.9997 0.0877 0.030 Uiso 1 1 calc R U . . .
H43 H -0.1564 0.9330 0.1505 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5710(3) 0.4378(3) 0.50810(13) 0.0181(6) Uani 1 1 d . . . . .
H90 H 0.4873 0.4392 0.5149 0.027 Uiso 1 1 calc R U . . .
H46 H 0.6114 0.4986 0.5339 0.027 Uiso 1 1 calc R U . . .
H48 H 0.6045 0.3649 0.5228 0.027 Uiso 1 1 calc R U . . .
C31 C 0.5865(2) 0.4545(3) 0.43470(13) 0.0152(6) Uani 1 1 d . . . . .
C32 C 0.5060(2) 0.3583(2) 0.33543(13) 0.0127(5) Uani 1 1 d . . . . .
C33 C 0.4728(2) 0.2403(2) 0.31124(12) 0.0128(5) Uani 1 1 d . . . . .
C34 C 0.4339(2) 0.2425(2) 0.23283(13) 0.0145(5) Uani 1 1 d . . . . .
C35 C 0.5147(2) 0.3270(2) 0.19849(13) 0.0142(5) Uani 1 1 d . . . . .
H80 H 0.5976 0.3044 0.2118 0.017 Uiso 1 1 calc R U . . .
C36 C 0.4986(3) 0.3252(3) 0.12148(13) 0.0195(6) Uani 1 1 d . . . . .
H73 H 0.5180 0.2490 0.1055 0.023 Uiso 1 1 calc R U . . .
H72 H 0.4154 0.3408 0.1066 0.023 Uiso 1 1 calc R U . . .
C37 C 0.5750(2) 0.4107(3) 0.09134(13) 0.0175(6) Uani 1 1 d . . . . .
H79 H 0.6525 0.4188 0.1120 0.021 Uiso 1 1 calc R U . . .
C38 C 0.5466(2) 0.4765(3) 0.03898(13) 0.0179(6) Uani 1 1 d . . . . .
C39 C 0.6342(3) 0.5551(3) 0.01255(15) 0.0265(7) Uani 1 1 d . . . . .
H47 H 0.7072 0.5535 0.0418 0.040 Uiso 1 1 calc R U . . .
H75 H 0.6024 0.6320 0.0108 0.040 Uiso 1 1 calc R U . . .
H74 H 0.6502 0.5312 -0.0323 0.040 Uiso 1 1 calc R U . . .
C40 C 0.5119(2) 0.4520(2) 0.29834(13) 0.0134(5) Uani 1 1 d . . . . .
C41 C 0.4994(2) 0.4464(2) 0.22376(13) 0.0139(5) Uani 1 1 d . . . . .
H81 H 0.5589 0.4960 0.2060 0.017 Uiso 1 1 calc R U . . .
H82 H 0.4209 0.4747 0.2071 0.017 Uiso 1 1 calc R U . . .
C42 C 0.4391(3) 0.1238(3) 0.20148(13) 0.0201(6) Uani 1 1 d . . . . .
H68 H 0.3772 0.0764 0.2187 0.024 Uiso 1 1 calc R U . . .
H67 H 0.4208 0.1308 0.1528 0.024 Uiso 1 1 calc R U . . .
C43 C 0.5570(3) 0.0628(3) 0.21453(14) 0.0220(6) Uani 1 1 d . . . . .
H65 H 0.5552 -0.0112 0.1917 0.026 Uiso 1 1 calc R U . . .
H66 H 0.6215 0.1087 0.1989 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5730(3) 0.0475(3) 0.28932(14) 0.0182(6) Uani 1 1 d . . . . .
H64 H 0.4983 0.0124 0.3015 0.022 Uiso 1 1 calc R U . . .
C45 C 0.6713(3) -0.0249(3) 0.32427(15) 0.0205(6) Uani 1 1 d . . . . .
C46 C 0.6137(2) 0.1133(2) 0.39797(13) 0.0148(5) Uani 1 1 d . . . . .
C47 C 0.5821(2) 0.1598(3) 0.32681(13) 0.0150(5) Uani 1 1 d . . . . .
C48 C 0.3680(2) 0.1955(2) 0.34879(12) 0.0134(5) Uani 1 1 d . . . . .
C49 C 0.2884(2) 0.2764(3) 0.38307(13) 0.0159(6) Uani 1 1 d . . . . .
H54 H 0.3067 0.3561 0.3715 0.019 Uiso 1 1 calc R U . . .
C50 C 0.1586(2) 0.2507(3) 0.36238(15) 0.0216(6) Uani 1 1 d . . . . .
H52 H 0.1408 0.2692 0.3153 0.032 Uiso 1 1 calc R U . . .
H51 H 0.1090 0.2961 0.3893 0.032 Uiso 1 1 calc R U . . .
H53 H 0.1433 0.1703 0.3694 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3116(3) 0.2584(3) 0.45872(14) 0.0209(6) Uani 1 1 d . . . . .
H57 H 0.2845 0.1831 0.4704 0.031 Uiso 1 1 calc R U . . .
H55 H 0.2691 0.3157 0.4822 0.031 Uiso 1 1 calc R U . . .
H56 H 0.3960 0.2651 0.4717 0.031 Uiso 1 1 calc R U . . .
C52 C 0.6370(3) -0.1490(3) 0.32568(18) 0.0287(7) Uani 1 1 d . . . . .
H59 H 0.6995 -0.1920 0.3506 0.043 Uiso 1 1 calc R U . . .
H58 H 0.6253 -0.1779 0.2801 0.043 Uiso 1 1 calc R U . . .
H60 H 0.5639 -0.1570 0.3473 0.043 Uiso 1 1 calc R U . . .
C53 C 0.7939(3) -0.0112(3) 0.30093(16) 0.0256(7) Uani 1 1 d . . . . .
H62 H 0.8150 0.0690 0.3013 0.038 Uiso 1 1 calc R U . . .
H63 H 0.7947 -0.0409 0.2557 0.038 Uiso 1 1 calc R U . . .
H61 H 0.8506 -0.0528 0.3308 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3056(2) 0.2826(3) 0.22158(14) 0.0179(6) Uani 1 1 d . . . . .
H70 H 0.2847 0.2934 0.1739 0.027 Uiso 1 1 calc R U . . .
H71 H 0.2967 0.3542 0.2450 0.027 Uiso 1 1 calc R U . . .
H69 H 0.2538 0.2257 0.2387 0.027 Uiso 1 1 calc R U . . .
C55 C 0.4280(3) 0.4748(3) -0.00057(15) 0.0247(7) Uani 1 1 d . . . . .
H78 H 0.4306 0.4236 -0.0386 0.037 Uiso 1 1 calc R U . . .
H76 H 0.4082 0.5511 -0.0166 0.037 Uiso 1 1 calc R U . . .
H77 H 0.3683 0.4486 0.0279 0.037 Uiso 1 1 calc R U . . .
C56 C 0.5353(2) 0.5648(2) 0.33044(13) 0.0156(6) Uani 1 1 d . . . . .
H83 H 0.4783 0.6203 0.3101 0.019 Uiso 1 1 calc R U . . .
H86 H 0.6150 0.5903 0.3216 0.019 Uiso 1 1 calc R U . . .
C57 C 0.5264(2) 0.5622(2) 0.40575(13) 0.0152(6) Uani 1 1 d . . . . .
H57A H 0.5656 0.6304 0.4268 0.018 Uiso 1 1 calc R U . . .
C58 C 0.7161(2) 0.4527(3) 0.42290(14) 0.0190(6) Uani 1 1 d . . . . .
H87 H 0.7522 0.3835 0.4418 0.029 Uiso 1 1 calc R U . . .
H89 H 0.7553 0.5185 0.4443 0.029 Uiso 1 1 calc R U . . .
H88 H 0.7244 0.4550 0.3750 0.029 Uiso 1 1 calc R U . . .
O12 O 0.40449(17) 0.56304(19) 0.41602(9) 0.0189(4) Uani 1 1 d . . . . .
H12A H 0.3964 0.5764 0.4562 0.028 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 C14 1.376(3) . ?
O1 C13 1.449(3) . ?
O2 C8 1.444(3) . ?
O2 H2A 0.8400 . ?
O3 C15 1.361(3) . ?
O3 C10 1.475(3) . ?
O4 C15 1.197(3) . ?
O5 C23 1.422(3) . ?
O5 H5 0.8400 . ?
O6 C25 1.208(4) . ?
O7 C32 1.370(3) . ?
O7 C31 1.445(3) . ?
O8 C46 1.353(3) . ?
O8 C45 1.468(3) . ?
O9 C46 1.205(4) . ?
O10 C47 1.434(3) . ?
O10 H10A 0.8400 . ?
O11 C48 1.207(4) . ?
C1 C2 1.501(5) . ?
C1 H1 0.9800 . ?
C1 H27 0.9800 . ?
C1 H28 0.9800 . ?
C2 C3 1.322(4) . ?
C2 C24 1.500(5) . ?
C3 C4 1.508(4) . ?
C3 H29 0.9500 . ?
C4 C5 1.548(3) . ?
C4 H23 0.9900 . ?
C4 H22 0.9900 . ?
C5 C20 1.528(4) . ?
C5 C6 1.564(4) . ?
C5 H30 1.0000 . ?
C6 C19 1.541(4) . ?
C6 C18 1.542(4) . ?
C6 C7 1.609(3) . ?
C7 C14 1.512(4) . ?
C7 C25 1.566(4) . ?
C7 C8 1.574(4) . ?
C8 C9 1.524(4) . ?
C8 C15 1.546(3) . ?
C9 C17 1.512(3) . ?
C9 C10 1.538(4) . ?
C9 H12 1.0000 . ?
C10 C11 1.515(4) . ?
C10 C16 1.519(4) . ?
C11 H10 0.9800 . ?
C11 H11 0.9800 . ?
C11 H2 0.9800 . ?
C12 C13 1.526(4) . ?
C12 H45 0.9800 . ?
C12 H4 0.9800 . ?
C12 H3 0.9800 . ?
C13 C29 1.525(4) . ?
C13 C23 1.537(4) . ?
C14 C21 1.331(4) . ?
C16 H9 0.9800 . ?
C16 H8 0.9800 . ?
C16 H7 0.9800 . ?
C17 C18 1.538(4) . ?
C17 H34 0.9900 . ?
C17 H33 0.9900 . ?
C18 H32 0.9900 . ?
C18 H31 0.9900 . ?
C19 H15 0.9800 . ?
C19 H14 0.9800 . ?
C19 H13 0.9800 . ?
C20 C21 1.503(3) . ?
C20 H20 0.9900 . ?
C20 H21 0.9900 . ?
C21 C22 1.496(4) . ?
C22 C23 1.533(3) . ?
C22 H18 0.9900 . ?
C22 H19 0.9900 . ?
C23 H17 1.0000 . ?
C24 H24 0.9800 . ?
C24 H25 0.9800 . ?
C24 H26 0.9800 . ?
C25 C26 1.533(4) . ?
C26 C27 1.538(4) . ?
C26 C28 1.544(4) . ?
C26 H35 1.0000 . ?
C27 H37 0.9800 . ?
C27 H38 0.9800 . ?
C27 H36 0.9800 . ?
C28 H39 0.9800 . ?
C28 H41 0.9800 . ?
C28 H40 0.9800 . ?
C29 H42 0.9800 . ?
C29 H44 0.9800 . ?
C29 H43 0.9800 . ?
C30 C31 1.521(4) . ?
C30 H90 0.9800 . ?
C30 H46 0.9800 . ?
C30 H48 0.9800 . ?
C31 C58 1.522(4) . ?
C31 C57 1.540(4) . ?
C32 C40 1.344(4) . ?
C32 C33 1.518(4) . ?
C33 C48 1.566(4) . ?
C33 C47 1.582(4) . ?
C33 C34 1.607(3) . ?
C34 C54 1.539(4) . ?
C34 C42 1.545(4) . ?
C34 C35 1.565(4) . ?
C35 C41 1.518(4) . ?
C35 C36 1.550(3) . ?
C35 H80 1.0000 . ?
C36 C37 1.501(4) . ?
C36 H73 0.9900 . ?
C36 H72 0.9900 . ?
C37 C38 1.330(4) . ?
C37 H79 0.9500 . ?
C38 C39 1.499(4) . ?
C38 C55 1.513(4) . ?
C39 H47 0.9800 . ?
C39 H75 0.9800 . ?
C39 H74 0.9800 . ?
C40 C56 1.498(4) . ?
C40 C41 1.502(3) . ?
C41 H81 0.9900 . ?
C41 H82 0.9900 . ?
C42 C43 1.532(4) . ?
C42 H68 0.9900 . ?
C42 H67 0.9900 . ?
C43 C44 1.516(4) . ?
C43 H65 0.9900 . ?
C43 H66 0.9900 . ?
C44 C47 1.530(4) . ?
C44 C45 1.535(4) . ?
C44 H64 1.0000 . ?
C45 C52 1.522(4) . ?
C45 C53 1.526(4) . ?
C46 C47 1.552(4) . ?
C48 C49 1.528(4) . ?
C49 C50 1.536(4) . ?
C49 C51 1.542(4) . ?
C49 H54 1.0000 . ?
C50 H52 0.9800 . ?
C50 H51 0.9800 . ?
C50 H53 0.9800 . ?
C51 H57 0.9800 . ?
C51 H55 0.9800 . ?
C51 H56 0.9800 . ?
C52 H59 0.9800 . ?
C52 H58 0.9800 . ?
C52 H60 0.9800 . ?
C53 H62 0.9800 . ?
C53 H63 0.9800 . ?
C53 H61 0.9800 . ?
C54 H70 0.9800 . ?
C54 H71 0.9800 . ?
C54 H69 0.9800 . ?
C55 H78 0.9800 . ?
C55 H76 0.9800 . ?
C55 H77 0.9800 . ?
C56 C57 1.533(3) . ?
C56 H83 0.9900 . ?
C56 H86 0.9900 . ?
C57 O12 1.427(3) . ?
C57 H57A 1.0000 . ?
C58 H87 0.9800 . ?
C58 H89 0.9800 . ?
C58 H88 0.9800 . ?
O12 H12A 0.8400 . ?

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 O1 C13 117.4(2) . . ?
C8 O2 H2A 109.5 . . ?
C15 O3 C10 112.5(2) . . ?
C23 O5 H5 109.5 . . ?
C32 O7 C31 118.3(2) . . ?
C46 O8 C45 112.4(2) . . ?
C47 O10 H10A 109.5 . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H27 109.5 . . ?
H1 C1 H27 109.5 . . ?
C2 C1 H28 109.5 . . ?
H1 C1 H28 109.5 . . ?
H27 C1 H28 109.5 . . ?
C3 C2 C24 124.1(3) . . ?
C3 C2 C1 121.4(3) . . ?
C24 C2 C1 114.5(3) . . ?
C2 C3 C4 127.0(3) . . ?
C2 C3 H29 116.5 . . ?
C4 C3 H29 116.5 . . ?
C3 C4 C5 111.6(2) . . ?
C3 C4 H23 109.3 . . ?
C5 C4 H23 109.3 . . ?
C3 C4 H22 109.3 . . ?
C5 C4 H22 109.3 . . ?
H23 C4 H22 108.0 . . ?
C20 C5 C4 109.9(2) . . ?
C20 C5 C6 110.8(2) . . ?
C4 C5 C6 113.8(2) . . ?
C20 C5 H30 107.3 . . ?
C4 C5 H30 107.3 . . ?
C6 C5 H30 107.3 . . ?
C19 C6 C18 107.3(2) . . ?
C19 C6 C5 109.3(2) . . ?
C18 C6 C5 110.8(2) . . ?
C19 C6 C7 109.1(2) . . ?
C18 C6 C7 111.3(2) . . ?
C5 C6 C7 109.1(2) . . ?
C14 C7 C25 110.2(2) . . ?
C14 C7 C8 108.9(2) . . ?
C25 C7 C8 109.7(2) . . ?
C14 C7 C6 110.0(2) . . ?
C25 C7 C6 107.9(2) . . ?
C8 C7 C6 110.2(2) . . ?
O2 C8 C9 108.2(2) . . ?
O2 C8 C15 102.9(2) . . ?
C9 C8 C15 99.2(2) . . ?
O2 C8 C7 109.7(2) . . ?
C9 C8 C7 114.5(2) . . ?
C15 C8 C7 121.1(2) . . ?
C17 C9 C8 112.3(2) . . ?
C17 C9 C10 122.3(2) . . ?
C8 C9 C10 104.1(2) . . ?
C17 C9 H12 105.6 . . ?
C8 C9 H12 105.6 . . ?
C10 C9 H12 105.6 . . ?
O3 C10 C11 109.8(2) . . ?
O3 C10 C16 105.0(2) . . ?
C11 C10 C16 110.7(2) . . ?
O3 C10 C9 101.7(2) . . ?
C11 C10 C9 115.9(2) . . ?
C16 C10 C9 112.8(2) . . ?
C10 C11 H10 109.5 . . ?
C10 C11 H11 109.5 . . ?
H10 C11 H11 109.5 . . ?
C10 C11 H2 109.5 . . ?
H10 C11 H2 109.5 . . ?
H11 C11 H2 109.5 . . ?
C13 C12 H45 109.5 . . ?
C13 C12 H4 109.5 . . ?
H45 C12 H4 109.5 . . ?
C13 C12 H3 109.5 . . ?
H45 C12 H3 109.5 . . ?
H4 C12 H3 109.5 . . ?
O1 C13 C29 109.3(2) . . ?
O1 C13 C12 103.9(2) . . ?
C29 C13 C12 110.0(2) . . ?
O1 C13 C23 108.7(2) . . ?
C29 C13 C23 111.3(2) . . ?
C12 C13 C23 113.3(2) . . ?
C21 C14 O1 123.2(2) . . ?
C21 C14 C7 127.3(2) . . ?
O1 C14 C7 109.5(2) . . ?
O4 C15 O3 120.4(2) . . ?
O4 C15 C8 131.9(2) . . ?
O3 C15 C8 107.6(2) . . ?
C10 C16 H9 109.5 . . ?
C10 C16 H8 109.5 . . ?
H9 C16 H8 109.5 . . ?
C10 C16 H7 109.5 . . ?
H9 C16 H7 109.5 . . ?
H8 C16 H7 109.5 . . ?
C9 C17 C18 105.6(2) . . ?
C9 C17 H34 110.6 . . ?
C18 C17 H34 110.6 . . ?
C9 C17 H33 110.6 . . ?
C18 C17 H33 110.6 . . ?
H34 C17 H33 108.8 . . ?
C17 C18 C6 114.5(2) . . ?
C17 C18 H32 108.6 . . ?
C6 C18 H32 108.6 . . ?
C17 C18 H31 108.6 . . ?
C6 C18 H31 108.6 . . ?
H32 C18 H31 107.6 . . ?
C6 C19 H15 109.5 . . ?
C6 C19 H14 109.5 . . ?
H15 C19 H14 109.5 . . ?
C6 C19 H13 109.5 . . ?
H15 C19 H13 109.5 . . ?
H14 C19 H13 109.5 . . ?
C21 C20 C5 112.8(2) . . ?
C21 C20 H20 109.0 . . ?
C5 C20 H20 109.0 . . ?
C21 C20 H21 109.0 . . ?
C5 C20 H21 109.0 . . ?
H20 C20 H21 107.8 . . ?
C14 C21 C22 121.5(2) . . ?
C14 C21 C20 121.5(2) . . ?
C22 C21 C20 116.9(2) . . ?
C21 C22 C23 112.3(2) . . ?
C21 C22 H18 109.1 . . ?
C23 C22 H18 109.1 . . ?
C21 C22 H19 109.1 . . ?
C23 C22 H19 109.1 . . ?
H18 C22 H19 107.9 . . ?
O5 C23 C22 106.4(2) . . ?
O5 C23 C13 111.4(2) . . ?
C22 C23 C13 109.0(2) . . ?
O5 C23 H17 110.0 . . ?
C22 C23 H17 110.0 . . ?
C13 C23 H17 110.0 . . ?
C2 C24 H24 109.5 . . ?
C2 C24 H25 109.5 . . ?
H24 C24 H25 109.5 . . ?
C2 C24 H26 109.5 . . ?
H24 C24 H26 109.5 . . ?
H25 C24 H26 109.5 . . ?
O6 C25 C26 119.2(2) . . ?
O6 C25 C7 119.7(2) . . ?
C26 C25 C7 121.1(2) . . ?
C25 C26 C27 111.1(2) . . ?
C25 C26 C28 106.8(2) . . ?
C27 C26 C28 109.0(2) . . ?
C25 C26 H35 109.9 . . ?
C27 C26 H35 109.9 . . ?
C28 C26 H35 109.9 . . ?
C26 C27 H37 109.5 . . ?
C26 C27 H38 109.5 . . ?
H37 C27 H38 109.5 . . ?
C26 C27 H36 109.5 . . ?
H37 C27 H36 109.5 . . ?
H38 C27 H36 109.5 . . ?
C26 C28 H39 109.5 . . ?
C26 C28 H41 109.5 . . ?
H39 C28 H41 109.5 . . ?
C26 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
H41 C28 H40 109.5 . . ?
C13 C29 H42 109.5 . . ?
C13 C29 H44 109.5 . . ?
H42 C29 H44 109.5 . . ?
C13 C29 H43 109.5 . . ?
H42 C29 H43 109.5 . . ?
H44 C29 H43 109.5 . . ?
C31 C30 H90 109.5 . . ?
C31 C30 H46 109.5 . . ?
H90 C30 H46 109.5 . . ?
C31 C30 H48 109.5 . . ?
H90 C30 H48 109.5 . . ?
H46 C30 H48 109.5 . . ?
O7 C31 C30 103.9(2) . . ?
O7 C31 C58 109.4(2) . . ?
C30 C31 C58 110.4(2) . . ?
O7 C31 C57 108.8(2) . . ?
C30 C31 C57 113.0(2) . . ?
C58 C31 C57 111.1(2) . . ?
C40 C32 O7 123.3(3) . . ?
C40 C32 C33 127.2(2) . . ?
O7 C32 C33 109.5(2) . . ?
C32 C33 C48 109.7(2) . . ?
C32 C33 C47 108.6(2) . . ?
C48 C33 C47 108.9(2) . . ?
C32 C33 C34 110.0(2) . . ?
C48 C33 C34 108.9(2) . . ?
C47 C33 C34 110.6(2) . . ?
C54 C34 C42 106.9(2) . . ?
C54 C34 C35 109.2(2) . . ?
C42 C34 C35 110.8(2) . . ?
C54 C34 C33 109.2(2) . . ?
C42 C34 C33 111.8(2) . . ?
C35 C34 C33 108.9(2) . . ?
C41 C35 C36 110.1(2) . . ?
C41 C35 C34 110.9(2) . . ?
C36 C35 C34 114.4(2) . . ?
C41 C35 H80 107.0 . . ?
C36 C35 H80 107.0 . . ?
C34 C35 H80 107.0 . . ?
C37 C36 C35 112.1(2) . . ?
C37 C36 H73 109.2 . . ?
C35 C36 H73 109.2 . . ?
C37 C36 H72 109.2 . . ?
C35 C36 H72 109.2 . . ?
H73 C36 H72 107.9 . . ?
C38 C37 C36 127.4(3) . . ?
C38 C37 H79 116.3 . . ?
C36 C37 H79 116.3 . . ?
C37 C38 C39 121.5(3) . . ?
C37 C38 C55 123.9(3) . . ?
C39 C38 C55 114.6(3) . . ?
C38 C39 H47 109.5 . . ?
C38 C39 H75 109.5 . . ?
H47 C39 H75 109.5 . . ?
C38 C39 H74 109.5 . . ?
H47 C39 H74 109.5 . . ?
H75 C39 H74 109.5 . . ?
C32 C40 C56 120.7(2) . . ?
C32 C40 C41 121.2(3) . . ?
C56 C40 C41 118.1(2) . . ?
C40 C41 C35 112.0(2) . . ?
C40 C41 H81 109.2 . . ?
C35 C41 H81 109.2 . . ?
C40 C41 H82 109.2 . . ?
C35 C41 H82 109.2 . . ?
H81 C41 H82 107.9 . . ?
C43 C42 C34 115.1(2) . . ?
C43 C42 H68 108.5 . . ?
C34 C42 H68 108.5 . . ?
C43 C42 H67 108.5 . . ?
C34 C42 H67 108.5 . . ?
H68 C42 H67 107.5 . . ?
C44 C43 C42 104.8(2) . . ?
C44 C43 H65 110.8 . . ?
C42 C43 H65 110.8 . . ?
C44 C43 H66 110.8 . . ?
C42 C43 H66 110.8 . . ?
H65 C43 H66 108.9 . . ?
C43 C44 C47 112.7(2) . . ?
C43 C44 C45 123.0(2) . . ?
C47 C44 C45 104.1(2) . . ?
C43 C44 H64 105.2 . . ?
C47 C44 H64 105.2 . . ?
C45 C44 H64 105.2 . . ?
O8 C45 C52 106.0(3) . . ?
O8 C45 C53 108.8(2) . . ?
C52 C45 C53 110.7(3) . . ?
O8 C45 C44 101.7(2) . . ?
C52 C45 C44 111.6(3) . . ?
C53 C45 C44 117.0(3) . . ?
O9 C46 O8 120.0(2) . . ?
O9 C46 C47 131.5(3) . . ?
O8 C46 C47 108.4(2) . . ?
O10 C47 C44 108.0(2) . . ?
O10 C47 C46 103.9(2) . . ?
C44 C47 C46 98.6(2) . . ?
O10 C47 C33 110.1(2) . . ?
C44 C47 C33 114.0(2) . . ?
C46 C47 C33 120.9(2) . . ?
O11 C48 C49 119.3(3) . . ?
O11 C48 C33 119.5(2) . . ?
C49 C48 C33 121.2(2) . . ?
C48 C49 C50 110.6(2) . . ?
C48 C49 C51 107.7(2) . . ?
C50 C49 C51 108.7(2) . . ?
C48 C49 H54 109.9 . . ?
C50 C49 H54 109.9 . . ?
C51 C49 H54 109.9 . . ?
C49 C50 H52 109.5 . . ?
C49 C50 H51 109.5 . . ?
H52 C50 H51 109.5 . . ?
C49 C50 H53 109.5 . . ?
H52 C50 H53 109.5 . . ?
H51 C50 H53 109.5 . . ?
C49 C51 H57 109.5 . . ?
C49 C51 H55 109.5 . . ?
H57 C51 H55 109.5 . . ?
C49 C51 H56 109.5 . . ?
H57 C51 H56 109.5 . . ?
H55 C51 H56 109.5 . . ?
C45 C52 H59 109.5 . . ?
C45 C52 H58 109.5 . . ?
H59 C52 H58 109.5 . . ?
C45 C52 H60 109.5 . . ?
H59 C52 H60 109.5 . . ?
H58 C52 H60 109.5 . . ?
C45 C53 H62 109.5 . . ?
C45 C53 H63 109.5 . . ?
H62 C53 H63 109.5 . . ?
C45 C53 H61 109.5 . . ?
H62 C53 H61 109.5 . . ?
H63 C53 H61 109.5 . . ?
C34 C54 H70 109.5 . . ?
C34 C54 H71 109.5 . . ?
H70 C54 H71 109.5 . . ?
C34 C54 H69 109.5 . . ?
H70 C54 H69 109.5 . . ?
H71 C54 H69 109.5 . . ?
C38 C55 H78 109.5 . . ?
C38 C55 H76 109.5 . . ?
H78 C55 H76 109.5 . . ?
C38 C55 H77 109.5 . . ?
H78 C55 H77 109.5 . . ?
H76 C55 H77 109.5 . . ?
C40 C56 C57 112.7(2) . . ?
C40 C56 H83 109.0 . . ?
C57 C56 H83 109.0 . . ?
C40 C56 H86 109.0 . . ?
C57 C56 H86 109.0 . . ?
H83 C56 H86 107.8 . . ?
O12 C57 C56 107.1(2) . . ?
O12 C57 C31 111.1(2) . . ?
C56 C57 C31 109.1(2) . . ?
O12 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C31 C57 H57A 109.9 . . ?
C31 C58 H87 109.5 . . ?
C31 C58 H89 109.5 . . ?
H87 C58 H89 109.5 . . ?
C31 C58 H88 109.5 . . ?
H87 C58 H88 109.5 . . ?
H89 C58 H88 109.5 . . ?
C57 O12 H12A 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
C24 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 88.2(3) . . . . ?
C3 C4 C5 C20 54.2(3) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C20 C5 C6 C19 57.5(3) . . . . ?
C4 C5 C6 C19 -67.0(3) . . . . ?
C20 C5 C6 C18 175.5(2) . . . . ?
C4 C5 C6 C18 51.0(3) . . . . ?
C20 C5 C6 C7 -61.7(3) . . . . ?
C4 C5 C6 C7 173.9(2) . . . . ?
C19 C6 C7 C14 -78.7(3) . . . . ?
C18 C6 C7 C14 163.1(2) . . . . ?
C5 C6 C7 C14 40.6(3) . . . . ?
C19 C6 C7 C25 41.5(3) . . . . ?
C18 C6 C7 C25 -76.7(3) . . . . ?
C5 C6 C7 C25 160.8(2) . . . . ?
C19 C6 C7 C8 161.2(2) . . . . ?
C18 C6 C7 C8 43.0(3) . . . . ?
C5 C6 C7 C8 -79.5(3) . . . . ?
C14 C7 C8 O2 -44.2(3) . . . . ?
C25 C7 C8 O2 -164.9(2) . . . . ?
C6 C7 C8 O2 76.5(3) . . . . ?
C14 C7 C8 C9 -166.0(2) . . . . ?
C25 C7 C8 C9 73.3(3) . . . . ?
C6 C7 C8 C9 -45.3(3) . . . . ?
C14 C7 C8 C15 75.3(3) . . . . ?
C25 C7 C8 C15 -45.4(3) . . . . ?
C6 C7 C8 C15 -164.0(2) . . . . ?
O2 C8 C9 C17 -65.2(3) . . . . ?
C15 C8 C9 C17 -172.1(2) . . . . ?
C7 C8 C9 C17 57.4(3) . . . . ?
O2 C8 C9 C10 69.2(3) . . . . ?
C15 C8 C9 C10 -37.7(3) . . . . ?
C7 C8 C9 C10 -168.2(2) . . . . ?
C15 O3 C10 C11 111.0(2) . . . . ?
C15 O3 C10 C16 -130.0(2) . . . . ?
C15 O3 C10 C9 -12.2(3) . . . . ?
C17 C9 C10 O3 160.3(2) . . . . ?
C8 C9 C10 O3 31.8(3) . . . . ?
C17 C9 C10 C11 41.3(4) . . . . ?
C8 C9 C10 C11 -87.2(3) . . . . ?
C17 C9 C10 C16 -87.7(3) . . . . ?
C8 C9 C10 C16 143.7(2) . . . . ?
C14 O1 C13 C29 -74.4(3) . . . . ?
C14 O1 C13 C12 168.3(2) . . . . ?
C14 O1 C13 C23 47.3(3) . . . . ?
C13 O1 C14 C21 -14.7(4) . . . . ?
C13 O1 C14 C7 165.6(2) . . . . ?
C25 C7 C14 C21 -127.4(3) . . . . ?
C8 C7 C14 C21 112.3(3) . . . . ?
C6 C7 C14 C21 -8.5(4) . . . . ?
C25 C7 C14 O1 52.3(3) . . . . ?
C8 C7 C14 O1 -68.1(3) . . . . ?
C6 C7 C14 O1 171.1(2) . . . . ?
C10 O3 C15 O4 169.6(2) . . . . ?
C10 O3 C15 C8 -12.2(3) . . . . ?
O2 C8 C15 O4 97.9(3) . . . . ?
C9 C8 C15 O4 -150.9(3) . . . . ?
C7 C8 C15 O4 -24.9(4) . . . . ?
O2 C8 C15 O3 -80.0(2) . . . . ?
C9 C8 C15 O3 31.2(3) . . . . ?
C7 C8 C15 O3 157.2(2) . . . . ?
C8 C9 C17 C18 -62.1(3) . . . . ?
C10 C9 C17 C18 173.0(2) . . . . ?
C9 C17 C18 C6 62.6(3) . . . . ?
C19 C6 C18 C17 -173.9(2) . . . . ?
C5 C6 C18 C17 66.9(3) . . . . ?
C7 C6 C18 C17 -54.6(3) . . . . ?
C4 C5 C20 C21 175.1(2) . . . . ?
C6 C5 C20 C21 48.5(3) . . . . ?
O1 C14 C21 C22 -5.0(4) . . . . ?
C7 C14 C21 C22 174.5(2) . . . . ?
O1 C14 C21 C20 175.1(2) . . . . ?
C7 C14 C21 C20 -5.4(4) . . . . ?
C5 C20 C21 C14 -15.0(4) . . . . ?
C5 C20 C21 C22 165.1(2) . . . . ?
C14 C21 C22 C23 -10.6(4) . . . . ?
C20 C21 C22 C23 169.3(2) . . . . ?
C21 C22 C23 O5 -78.2(3) . . . . ?
C21 C22 C23 C13 42.1(3) . . . . ?
O1 C13 C23 O5 57.2(3) . . . . ?
C29 C13 C23 O5 177.6(2) . . . . ?
C12 C13 C23 O5 -57.8(3) . . . . ?
O1 C13 C23 C22 -60.0(3) . . . . ?
C29 C13 C23 C22 60.5(3) . . . . ?
C12 C13 C23 C22 -174.9(2) . . . . ?
C14 C7 C25 O6 -160.1(2) . . . . ?
C8 C7 C25 O6 -40.2(3) . . . . ?
C6 C7 C25 O6 79.8(3) . . . . ?
C14 C7 C25 C26 20.6(3) . . . . ?
C8 C7 C25 C26 140.5(2) . . . . ?
C6 C7 C25 C26 -99.4(3) . . . . ?
O6 C25 C26 C27 -51.6(3) . . . . ?
C7 C25 C26 C27 127.6(3) . . . . ?
O6 C25 C26 C28 67.2(3) . . . . ?
C7 C25 C26 C28 -113.6(3) . . . . ?
C32 O7 C31 C30 166.6(2) . . . . ?
C32 O7 C31 C58 -75.5(3) . . . . ?
C32 O7 C31 C57 46.0(3) . . . . ?
C31 O7 C32 C40 -13.8(4) . . . . ?
C31 O7 C32 C33 166.8(2) . . . . ?
C40 C32 C33 C48 -124.4(3) . . . . ?
O7 C32 C33 C48 54.9(3) . . . . ?
C40 C32 C33 C47 116.6(3) . . . . ?
O7 C32 C33 C47 -64.1(3) . . . . ?
C40 C32 C33 C34 -4.6(4) . . . . ?
O7 C32 C33 C34 174.7(2) . . . . ?
C32 C33 C34 C54 -80.9(3) . . . . ?
C48 C33 C34 C54 39.4(3) . . . . ?
C47 C33 C34 C54 159.1(2) . . . . ?
C32 C33 C34 C42 161.0(2) . . . . ?
C48 C33 C34 C42 -78.7(3) . . . . ?
C47 C33 C34 C42 41.0(3) . . . . ?
C32 C33 C34 C35 38.3(3) . . . . ?
C48 C33 C34 C35 158.6(2) . . . . ?
C47 C33 C34 C35 -81.7(3) . . . . ?
C54 C34 C35 C41 56.2(3) . . . . ?
C42 C34 C35 C41 173.7(2) . . . . ?
C33 C34 C35 C41 -63.0(3) . . . . ?
C54 C34 C35 C36 -69.1(3) . . . . ?
C42 C34 C35 C36 48.5(3) . . . . ?
C33 C34 C35 C36 171.8(2) . . . . ?
C41 C35 C36 C37 52.2(3) . . . . ?
C34 C35 C36 C37 177.9(2) . . . . ?
C35 C36 C37 C38 -139.6(3) . . . . ?
C36 C37 C38 C39 -177.4(3) . . . . ?
C36 C37 C38 C55 -0.5(5) . . . . ?
O7 C32 C40 C56 -5.0(4) . . . . ?
C33 C32 C40 C56 174.2(2) . . . . ?
O7 C32 C40 C41 172.9(2) . . . . ?
C33 C32 C40 C41 -7.9(4) . . . . ?
C32 C40 C41 C35 -16.0(4) . . . . ?
C56 C40 C41 C35 161.9(2) . . . . ?
C36 C35 C41 C40 178.9(2) . . . . ?
C34 C35 C41 C40 51.2(3) . . . . ?
C54 C34 C42 C43 -173.1(2) . . . . ?
C35 C34 C42 C43 68.0(3) . . . . ?
C33 C34 C42 C43 -53.6(3) . . . . ?
C34 C42 C43 C44 62.7(3) . . . . ?
C42 C43 C44 C47 -63.1(3) . . . . ?
C42 C43 C44 C45 171.0(3) . . . . ?
C46 O8 C45 C52 -131.7(2) . . . . ?
C46 O8 C45 C53 109.1(3) . . . . ?
C46 O8 C45 C44 -14.9(3) . . . . ?
C43 C44 C45 O8 162.9(3) . . . . ?
C47 C44 C45 O8 33.3(3) . . . . ?
C43 C44 C45 C52 -84.5(4) . . . . ?
C47 C44 C45 C52 146.0(3) . . . . ?
C43 C44 C45 C53 44.5(4) . . . . ?
C47 C44 C45 C53 -85.0(3) . . . . ?
C45 O8 C46 O9 172.0(3) . . . . ?
C45 O8 C46 C47 -9.5(3) . . . . ?
C43 C44 C47 O10 -65.1(3) . . . . ?
C45 C44 C47 O10 70.3(3) . . . . ?
C43 C44 C47 C46 -172.9(2) . . . . ?
C45 C44 C47 C46 -37.4(3) . . . . ?
C43 C44 C47 C33 57.6(3) . . . . ?
C45 C44 C47 C33 -166.9(2) . . . . ?
O9 C46 C47 O10 96.7(3) . . . . ?
O8 C46 C47 O10 -81.6(3) . . . . ?
O9 C46 C47 C44 -152.2(3) . . . . ?
O8 C46 C47 C44 29.4(3) . . . . ?
O9 C46 C47 C33 -27.4(4) . . . . ?
O8 C46 C47 C33 154.2(2) . . . . ?
C32 C33 C47 O10 -43.0(3) . . . . ?
C48 C33 C47 O10 -162.5(2) . . . . ?
C34 C33 C47 O10 77.8(3) . . . . ?
C32 C33 C47 C44 -164.6(2) . . . . ?
C48 C33 C47 C44 76.0(3) . . . . ?
C34 C33 C47 C44 -43.7(3) . . . . ?
C32 C33 C47 C46 78.2(3) . . . . ?
C48 C33 C47 C46 -41.3(3) . . . . ?
C34 C33 C47 C46 -161.0(2) . . . . ?
C32 C33 C48 O11 -159.3(2) . . . . ?
C47 C33 C48 O11 -40.5(3) . . . . ?
C34 C33 C48 O11 80.2(3) . . . . ?
C32 C33 C48 C49 20.3(3) . . . . ?
C47 C33 C48 C49 139.1(2) . . . . ?
C34 C33 C48 C49 -100.2(3) . . . . ?
O11 C48 C49 C50 -50.3(3) . . . . ?
C33 C48 C49 C50 130.0(2) . . . . ?
O11 C48 C49 C51 68.3(3) . . . . ?
C33 C48 C49 C51 -111.3(3) . . . . ?
C32 C40 C56 C57 -11.3(4) . . . . ?
C41 C40 C56 C57 170.7(2) . . . . ?
C40 C56 C57 O12 -77.9(3) . . . . ?
C40 C56 C57 C31 42.4(3) . . . . ?
O7 C31 C57 O12 58.7(3) . . . . ?
C30 C31 C57 O12 -56.1(3) . . . . ?
C58 C31 C57 O12 179.2(2) . . . . ?
O7 C31 C57 C56 -59.1(3) . . . . ?
C30 C31 C57 C56 -173.9(2) . . . . ?
C58 C31 C57 C56 61.4(3) . . . . ?

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
O12 H12A O9 0.84 2.05 2.863(3) 163.2 2_656
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
O10 H10A O7 0.84 2.66 3.190(3) 122.7 .
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
O12 H12A O9 0.84 2.05 2.863(3) 163.2 2_656
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
O10 H10A O7 0.84 2.66 3.190(3) 122.7 .
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
O10 H10A O7 0.84 2.66 3.190(3) 122.7 .
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
O12 H12A O9 0.84 2.05 2.863(3) 163.2 2_656
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
O12 H12A O9 0.84 2.05 2.863(3) 163.2 2_656
O5 H5 O4 0.84 2.04 2.872(3) 168.5 2
O10 H10A O7 0.84 2.66 3.190(3) 122.7 .
C9 H12 O6 1.00 2.25 2.972(3) 128.2 .
C11 H10 O2 0.98 2.29 2.959(4) 124.5 .
C12 H4 O6 0.98 2.62 3.517(3) 151.9 2
C30 H46 O11 0.98 2.59 3.454(3) 146.7 2_656
C44 H64 O11 1.00 2.27 2.989(4) 128.1 .
C53 H62 O10 0.98 2.28 2.960(4) 125.3 .
O12 H12A O9 0.84 2.05 2.863(3) 163.2 2_656

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_20180926-HP1-26-16
_database_code_depnum_ccdc_archive 'CCDC 1936567'
loop_
_audit_author_name
_audit_author_address
'Yi Guo'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H42 O7'
_chemical_formula_sum            'C27 H42 O7'
_chemical_formula_weight         478.60

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                   10.13810(10)
_cell_length_b                   12.15220(10)
_cell_length_c                   10.78530(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.64
_cell_angle_gamma                90
_cell_volume                     1285.59(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26914
_cell_measurement_theta_min      3.6800
_cell_measurement_theta_max      73.6540

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   0.4687
_exptl_transmission_factor_max   0.7428
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.901
_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            30275
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.237
_diffrn_reflns_theta_max         73.948
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5065
_reflns_number_gt                5041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.957

_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)+(0.0389P)²+0.2067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5065
_refine_ls_number_parameters     322
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.77088(10) 0.81441(9) 0.17490(9) 0.0161(2) Uani 1 1 d . . . . .
O2 O 0.55158(11) 0.84988(10) 0.07928(10) 0.0211(2) Uani 1 1 d . . . . .
O3 O 0.96993(12) 0.63441(12) 0.32739(12) 0.0287(3) Uani 1 1 d . . . . .
O4 O 1.03417(11) 0.82645(11) 0.00823(11) 0.0272(3) Uani 1 1 d . . . . .
H16 H 1.119(3) 0.838(2) 0.050(2) 0.041 Uiso 1 1 d . U . . .
O5 O 0.43593(11) 0.74623(10) 0.39773(10) 0.0197(2) Uani 1 1 d . . . . .
O6 O 0.55095(10) 0.91471(9) 0.43491(10) 0.0183(2) Uani 1 1 d . . . . .
O7 O 0.30540(11) 0.84149(10) 0.13777(10) 0.0209(2) Uani 1 1 d . . . . .
H28 H 0.366(2) 0.840(2) 0.097(2) 0.031 Uiso 1 1 d . U . . .
C1 C 0.83238(18) 0.97021(15) 0.06116(17) 0.0246(3) Uani 1 1 d . . . . .
H40 H 0.7415 1.0022 0.0508 0.037 Uiso 1 1 calc R U . . .
H39 H 0.8695 0.9933 -0.0102 0.037 Uiso 1 1 calc R U . . .
H1 H 0.8926 0.9955 0.1421 0.037 Uiso 1 1 calc R U . . .
C2 C 0.82232(15) 0.84591(14) 0.06245(14) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.63896(14) 0.81989(12) 0.17239(13) 0.0157(3) Uani 1 1 d . . . . .
C4 C 0.60943(14) 0.77775(13) 0.29424(13) 0.0154(3) Uani 1 1 d . . . . .
C5 C 0.57208(15) 0.65048(13) 0.28798(14) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.69405(16) 0.56980(14) 0.29464(15) 0.0192(3) Uani 1 1 d . . . . .
H12 H 0.7660 0.5897 0.3735 0.023 Uiso 1 1 calc R U . . .
C7 C 0.65316(17) 0.44860(14) 0.31233(16) 0.0224(3) Uani 1 1 d . . . . .
H10 H 0.6049 0.4447 0.3814 0.027 Uiso 1 1 calc R U . . .
H11 H 0.5905 0.4219 0.2321 0.027 Uiso 1 1 calc R U . . .
C8 C 0.77802(17) 0.37679(14) 0.34603(16) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.8447 0.3957 0.4221 0.028 Uiso 1 1 calc R U . . .
C9 C 0.80629(16) 0.29011(14) 0.28227(15) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.71170(18) 0.24217(15) 0.16427(16) 0.0262(4) Uani 1 1 d . . . . .
H7 H 0.6774 0.1710 0.1853 0.039 Uiso 1 1 calc R U . . .
H8 H 0.7611 0.2319 0.0979 0.039 Uiso 1 1 calc R U . . .
H2 H 0.6349 0.2924 0.1327 0.039 Uiso 1 1 calc R U . . .
C11 C 0.73769(15) 0.80144(15) -0.06526(14) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.7046 0.7276 -0.0526 0.033 Uiso 1 1 calc R U . . .
H42 H 0.7943 0.7979 -0.1266 0.033 Uiso 1 1 calc R U . . .
H41 H 0.6598 0.8503 -0.0986 0.033 Uiso 1 1 calc R U . . .
C12 C 0.94130(17) 0.23121(15) 0.32422(18) 0.0267(4) Uani 1 1 d . . . . .
H6 H 0.9933 0.2614 0.4063 0.040 Uiso 1 1 calc R U . . .
H4 H 0.9929 0.2415 0.2596 0.040 Uiso 1 1 calc R U . . .
H5 H 0.9254 0.1525 0.3340 0.040 Uiso 1 1 calc R U . . .
C13 C 0.76147(16) 0.57621(14) 0.18204(15) 0.0210(3) Uani 1 1 d . . . . .
H13 H 0.7679 0.5010 0.1488 0.025 Uiso 1 1 calc R U . . .
H18 H 0.7023 0.6200 0.1123 0.025 Uiso 1 1 calc R U . . .
C14 C 0.90310(16) 0.62724(14) 0.21713(16) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.96234(17) 0.66626(15) 0.10910(16) 0.0247(3) Uani 1 1 d . . . . .
H15 H 0.9075 0.6360 0.0270 0.030 Uiso 1 1 calc R U . . .
H14 H 1.0565 0.6379 0.1230 0.030 Uiso 1 1 calc R U . . .
C16 C 0.96439(15) 0.79256(15) 0.10031(15) 0.0213(3) Uani 1 1 d . . . . .
H17 H 1.0143 0.8222 0.1858 0.026 Uiso 1 1 calc R U . . .
C17 C 0.53627(15) 0.65914(13) 0.41815(15) 0.0193(3) Uani 1 1 d . . . . .
H35 H 0.5033 0.5884 0.4470 0.023 Uiso 1 1 calc R U . . .
C18 C 0.48880(14) 0.83600(13) 0.33965(13) 0.0168(3) Uani 1 1 d . . . . .
C19 C 0.69872(14) 0.90642(14) 0.46862(14) 0.0176(3) Uani 1 1 d . . . . .
C20 C 0.71891(14) 0.78928(13) 0.42560(13) 0.0163(3) Uani 1 1 d . . . . .
H21 H 0.8139 0.7747 0.4189 0.020 Uiso 1 1 calc R U . . .
C21 C 0.66696(16) 0.70237(14) 0.50931(14) 0.0193(3) Uani 1 1 d . . . . .
H20 H 0.7344 0.6426 0.5369 0.023 Uiso 1 1 calc R U . . .
H19 H 0.6477 0.7370 0.5860 0.023 Uiso 1 1 calc R U . . .
C22 C 0.75806(17) 0.99387(14) 0.39673(16) 0.0216(3) Uani 1 1 d . . . . .
H23 H 0.7201 0.9846 0.3043 0.032 Uiso 1 1 calc R U . . .
H22 H 0.8574 0.9860 0.4170 0.032 Uiso 1 1 calc R U . . .
H24 H 0.7348 1.0672 0.4227 0.032 Uiso 1 1 calc R U . . .
C23 C 0.74997(17) 0.92975(14) 0.61219(15) 0.0226(3) Uani 1 1 d . . . . .
H26 H 0.7347 1.0074 0.6287 0.034 Uiso 1 1 calc R U . . .
H25 H 0.8476 0.9134 0.6403 0.034 Uiso 1 1 calc R U . . .
H27 H 0.7004 0.8834 0.6596 0.034 Uiso 1 1 calc R U . . .
C24 C 0.36636(15) 0.90094(14) 0.25304(14) 0.0190(3) Uani 1 1 d . . . . .
C25 C 0.25544(16) 0.91171(16) 0.32517(15) 0.0235(3) Uani 1 1 d . . . . .
H30 H 0.1796 0.9552 0.2740 0.035 Uiso 1 1 calc R U . . .
H31 H 0.2929 0.9485 0.4074 0.035 Uiso 1 1 calc R U . . .
H29 H 0.2225 0.8384 0.3404 0.035 Uiso 1 1 calc R U . . .
C26 C 0.40609(17) 1.01591(14) 0.21711(16) 0.0236(3) Uani 1 1 d . . . . .
H33 H 0.4788 1.0098 0.1725 0.035 Uiso 1 1 calc R U . . .
H34 H 0.4383 1.0599 0.2950 0.035 Uiso 1 1 calc R U . . .
H32 H 0.3265 1.0516 0.1608 0.035 Uiso 1 1 calc R U . . .
C27 C 0.45012(16) 0.61801(14) 0.17841(16) 0.0218(3) Uani 1 1 d . . . . .
H38 H 0.4261 0.5411 0.1888 0.033 Uiso 1 1 calc R U . . .
H36 H 0.4739 0.6269 0.0964 0.033 Uiso 1 1 calc R U . . .
H37 H 0.3722 0.6653 0.1798 0.033 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 C3 1.3325(17) . ?
O1 C2 1.4864(16) . ?
O2 C3 1.2150(18) . ?
O3 C14 1.214(2) . ?
O4 C16 1.4182(18) . ?
O4 H16 0.88(3) . ?
O5 C18 1.4281(18) . ?
O5 C17 1.4458(19) . ?
O6 C18 1.4284(18) . ?
O6 C19 1.4530(17) . ?
O7 C24 1.4356(18) . ?
O7 H28 0.84(2) . ?
C1 C2 1.514(2) . ?
C1 H40 0.9800 . ?
C1 H39 0.9800 . ?
C1 H1 0.9800 . ?
C2 C11 1.526(2) . ?
C2 C16 1.538(2) . ?
C3 C4 1.5093(19) . ?
C4 C20 1.5695(19) . ?
C4 C5 1.590(2) . ?
C4 C18 1.594(2) . ?
C5 C27 1.530(2) . ?
C5 C17 1.540(2) . ?
C5 C6 1.565(2) . ?
C6 C13 1.539(2) . ?
C6 C7 1.555(2) . ?
C6 H12 1.0000 . ?
C7 C8 1.504(2) . ?
C7 H10 0.9900 . ?
C7 H11 0.9900 . ?
C8 C9 1.328(2) . ?
C8 H9 0.9500 . ?
C9 C10 1.504(2) . ?
C9 C12 1.509(2) . ?
C10 H7 0.9800 . ?
C10 H8 0.9800 . ?
C10 H2 0.9800 . ?
C11 H3 0.9800 . ?
C11 H42 0.9800 . ?
C11 H41 0.9800 . ?
C12 H6 0.9800 . ?
C12 H4 0.9800 . ?
C12 H5 0.9800 . ?
C13 C14 1.521(2) . ?
C13 H13 0.9900 . ?
C13 H18 0.9900 . ?
C14 C15 1.516(2) . ?
C15 C16 1.538(3) . ?
C15 H15 0.9900 . ?
C15 H14 0.9900 . ?
C16 H17 1.0000 . ?
C17 C21 1.530(2) . ?
C17 H35 1.0000 . ?
C18 C24 1.565(2) . ?
C19 C22 1.526(2) . ?
C19 C20 1.527(2) . ?
C19 C23 1.530(2) . ?
C20 C21 1.565(2) . ?
C20 H21 1.0000 . ?
C21 H20 0.9900 . ?
C21 H19 0.9900 . ?
C22 H23 0.9800 . ?
C22 H22 0.9800 . ?
C22 H24 0.9800 . ?
C23 H26 0.9800 . ?
C23 H25 0.9800 . ?
C23 H27 0.9800 . ?
C24 C25 1.526(2) . ?
C24 C26 1.531(2) . ?
C25 H30 0.9800 . ?
C25 H31 0.9800 . ?
C25 H29 0.9800 . ?
C26 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H32 0.9800 . ?
C27 H38 0.9800 . ?
C27 H36 0.9800 . ?
C27 H37 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
C3 O1 C2 121.87(11) . . ?
C16 O4 H16 106.5(16) . . ?
C18 O5 C17 107.36(11) . . ?
C18 O6 C19 111.90(11) . . ?
C24 O7 H28 104.7(15) . . ?
C2 C1 H40 109.5 . . ?
C2 C1 H39 109.5 . . ?
H40 C1 H39 109.5 . . ?
C2 C1 H1 109.5 . . ?
H40 C1 H1 109.5 . . ?
H39 C1 H1 109.5 . . ?
O1 C2 C1 107.62(13) . . ?
O1 C2 C11 114.34(12) . . ?
C1 C2 C11 111.64(14) . . ?
O1 C2 C16 99.97(11) . . ?
C1 C2 C16 111.24(13) . . ?
C11 C2 C16 111.45(13) . . ?
O2 C3 O1 123.38(13) . . ?
O2 C3 C4 123.90(13) . . ?
O1 C3 C4 112.60(12) . . ?
C3 C4 C20 120.33(12) . . ?
C3 C4 C5 113.00(12) . . ?
C20 C4 C5 103.40(11) . . ?
C3 C4 C18 116.97(12) . . ?
C20 C4 C18 96.06(11) . . ?
C5 C4 C18 104.60(12) . . ?
C27 C5 C17 113.02(13) . . ?
C27 C5 C6 110.39(13) . . ?
C17 C5 C6 111.50(12) . . ?
C27 C5 C4 114.90(13) . . ?
C17 C5 C4 90.19(11) . . ?
C6 C5 C4 115.50(12) . . ?
C13 C6 C7 109.28(13) . . ?
C13 C6 C5 115.81(13) . . ?
C7 C6 C5 111.53(13) . . ?
C13 C6 H12 106.6 . . ?
C7 C6 H12 106.6 . . ?
C5 C6 H12 106.6 . . ?
C8 C7 C6 110.18(13) . . ?
C8 C7 H10 109.6 . . ?
C6 C7 H10 109.6 . . ?
C8 C7 H11 109.6 . . ?
C6 C7 H11 109.6 . . ?
H10 C7 H11 108.1 . . ?
C9 C8 C7 127.83(15) . . ?
C9 C8 H9 116.1 . . ?
C7 C8 H9 116.1 . . ?
C8 C9 C10 124.78(15) . . ?
C8 C9 C12 121.27(15) . . ?
C10 C9 C12 113.95(15) . . ?
C9 C10 H7 109.5 . . ?
C9 C10 H8 109.5 . . ?
H7 C10 H8 109.5 . . ?
C9 C10 H2 109.5 . . ?
H7 C10 H2 109.5 . . ?
H8 C10 H2 109.5 . . ?
C2 C11 H3 109.5 . . ?
C2 C11 H42 109.5 . . ?
H3 C11 H42 109.5 . . ?
C2 C11 H41 109.5 . . ?
H3 C11 H41 109.5 . . ?
H42 C11 H41 109.5 . . ?
C9 C12 H6 109.5 . . ?
C9 C12 H4 109.5 . . ?
H6 C12 H4 109.5 . . ?
C9 C12 H5 109.5 . . ?
H6 C12 H5 109.5 . . ?
H4 C12 H5 109.5 . . ?
C14 C13 C6 113.82(13) . . ?
C14 C13 H13 108.8 . . ?
C6 C13 H13 108.8 . . ?
C14 C13 H18 108.8 . . ?
C6 C13 H18 108.8 . . ?
H13 C13 H18 107.7 . . ?
O3 C14 C15 119.94(15) . . ?
O3 C14 C13 122.07(15) . . ?
C15 C14 C13 117.95(14) . . ?
C14 C15 C16 111.95(14) . . ?
C14 C15 H15 109.2 . . ?
C16 C15 H15 109.2 . . ?
C14 C15 H14 109.2 . . ?
C16 C15 H14 109.2 . . ?
H15 C15 H14 107.9 . . ?
O4 C16 C2 106.93(13) . . ?
O4 C16 C15 110.48(14) . . ?
C2 C16 C15 114.25(13) . . ?
O4 C16 H17 108.3 . . ?
C2 C16 H17 108.3 . . ?
C15 C16 H17 108.3 . . ?
O5 C17 C21 107.96(13) . . ?
O5 C17 C5 103.30(12) . . ?
C21 C17 C5 104.12(12) . . ?
O5 C17 H35 113.5 . . ?
C21 C17 H35 113.5 . . ?
C5 C17 H35 113.5 . . ?
O5 C18 O6 110.02(11) . . ?
O5 C18 C24 108.54(11) . . ?
O6 C18 C24 103.34(12) . . ?
O5 C18 C4 101.41(12) . . ?
O6 C18 C4 106.57(11) . . ?
C24 C18 C4 126.51(12) . . ?
O6 C19 C22 109.79(12) . . ?
O6 C19 C20 101.39(11) . . ?
C22 C19 C20 113.23(12) . . ?
O6 C19 C23 107.77(12) . . ?
C22 C19 C23 107.97(13) . . ?
C20 C19 C23 116.29(13) . . ?
C19 C20 C21 111.31(12) . . ?
C19 C20 C4 103.83(12) . . ?
C21 C20 C4 101.31(11) . . ?
C19 C20 H21 113.1 . . ?
C21 C20 H21 113.1 . . ?
C4 C20 H21 113.1 . . ?
C17 C21 C20 102.95(12) . . ?
C17 C21 H20 111.2 . . ?
C20 C21 H20 111.2 . . ?
C17 C21 H19 111.2 . . ?
C20 C21 H19 111.2 . . ?
H20 C21 H19 109.1 . . ?
C19 C22 H23 109.5 . . ?
C19 C22 H22 109.5 . . ?
H23 C22 H22 109.5 . . ?
C19 C22 H24 109.5 . . ?
H23 C22 H24 109.5 . . ?
H22 C22 H24 109.5 . . ?
C19 C23 H26 109.5 . . ?
C19 C23 H25 109.5 . . ?
H26 C23 H25 109.5 . . ?
C19 C23 H27 109.5 . . ?
H26 C23 H27 109.5 . . ?
H25 C23 H27 109.5 . . ?
O7 C24 C25 105.85(12) . . ?
O7 C24 C26 108.86(13) . . ?
C25 C24 C26 109.01(14) . . ?
O7 C24 C18 111.47(13) . . ?
C25 C24 C18 108.32(13) . . ?
C26 C24 C18 113.05(12) . . ?
C24 C25 H30 109.5 . . ?
C24 C25 H31 109.5 . . ?
H30 C25 H31 109.5 . . ?
C24 C25 H29 109.5 . . ?
H30 C25 H29 109.5 . . ?
H31 C25 H29 109.5 . . ?
C24 C26 H33 109.5 . . ?
C24 C26 H34 109.5 . . ?
H33 C26 H34 109.5 . . ?
C24 C26 H32 109.5 . . ?
H33 C26 H32 109.5 . . ?
H34 C26 H32 109.5 . . ?
C5 C27 H38 109.5 . . ?
C5 C27 H36 109.5 . . ?
H38 C27 H36 109.5 . . ?
C5 C27 H37 109.5 . . ?
H38 C27 H37 109.5 . . ?
H36 C27 H37 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
C3 O1 C2 C1 80.02(16) . . . . ?
C3 O1 C2 C11 -44.62(19) . . . . ?
C3 O1 C2 C16 -163.76(13) . . . . ?
C2 O1 C3 O2 0.5(2) . . . . ?
C2 O1 C3 C4 176.68(12) . . . . ?
O2 C3 C4 C20 -153.13(15) . . . . ?
O1 C3 C4 C20 30.71(19) . . . . ?
O2 C3 C4 C5 84.19(18) . . . . ?
O1 C3 C4 C5 -91.97(14) . . . . ?
O2 C3 C4 C18 -37.4(2) . . . . ?
O1 C3 C4 C18 146.48(13) . . . . ?
C3 C4 C5 C27 -57.39(16) . . . . ?
C20 C4 C5 C27 170.93(12) . . . . ?
C18 C4 C5 C27 70.90(15) . . . . ?
C3 C4 C5 C17 -173.02(12) . . . . ?
C20 C4 C5 C17 55.29(12) . . . . ?
C18 C4 C5 C17 -44.73(12) . . . . ?
C3 C4 C5 C6 72.93(15) . . . . ?
C20 C4 C5 C6 -58.76(15) . . . . ?
C18 C4 C5 C6 -158.79(12) . . . . ?
C27 C5 C6 C13 68.10(17) . . . . ?
C17 C5 C6 C13 -165.41(13) . . . . ?
C4 C5 C6 C13 -64.35(17) . . . . ?
C27 C5 C6 C7 -57.71(17) . . . . ?
C17 C5 C6 C7 68.78(16) . . . . ?
C4 C5 C6 C7 169.84(12) . . . . ?
C13 C6 C7 C8 62.55(17) . . . . ?
C5 C6 C7 C8 -168.11(13) . . . . ?
C6 C7 C8 C9 -120.56(18) . . . . ?
C7 C8 C9 C10 -3.8(3) . . . . ?
C7 C8 C9 C12 175.70(16) . . . . ?
C7 C6 C13 C14 -124.27(15) . . . . ?
C5 C6 C13 C14 108.78(15) . . . . ?
C6 C13 C14 O3 18.6(2) . . . . ?
C6 C13 C14 C15 -163.47(14) . . . . ?
O3 C14 C15 C16 -74.80(19) . . . . ?
C13 C14 C15 C16 107.23(17) . . . . ?
O1 C2 C16 O4 -173.28(12) . . . . ?
C1 C2 C16 O4 -59.82(17) . . . . ?
C11 C2 C16 O4 65.48(17) . . . . ?
O1 C2 C16 C15 64.16(15) . . . . ?
C1 C2 C16 C15 177.62(13) . . . . ?
C11 C2 C16 C15 -57.08(17) . . . . ?
C14 C15 C16 O4 173.40(12) . . . . ?
C14 C15 C16 C2 -65.99(17) . . . . ?
C18 O5 C17 C21 61.55(14) . . . . ?
C18 O5 C17 C5 -48.34(14) . . . . ?
C27 C5 C17 O5 -62.13(16) . . . . ?
C6 C5 C17 O5 172.83(12) . . . . ?
C4 C5 C17 O5 55.19(12) . . . . ?
C27 C5 C17 C21 -174.84(13) . . . . ?
C6 C5 C17 C21 60.11(16) . . . . ?
C4 C5 C17 C21 -57.53(13) . . . . ?
C17 O5 C18 O6 -97.24(13) . . . . ?
C17 O5 C18 C24 150.35(12) . . . . ?
C17 O5 C18 C4 15.29(13) . . . . ?
C19 O6 C18 O5 102.40(13) . . . . ?
C19 O6 C18 C24 -141.87(11) . . . . ?
C19 O6 C18 C4 -6.76(16) . . . . ?
C3 C4 C18 O5 146.73(12) . . . . ?
C20 C4 C18 O5 -84.68(12) . . . . ?
C5 C4 C18 O5 20.89(13) . . . . ?
C3 C4 C18 O6 -98.16(14) . . . . ?
C20 C4 C18 O6 30.43(14) . . . . ?
C5 C4 C18 O6 136.00(12) . . . . ?
C3 C4 C18 C24 23.2(2) . . . . ?
C20 C4 C18 C24 151.75(15) . . . . ?
C5 C4 C18 C24 -102.68(16) . . . . ?
C18 O6 C19 C22 98.80(14) . . . . ?
C18 O6 C19 C20 -21.21(14) . . . . ?
C18 O6 C19 C23 -143.83(13) . . . . ?
O6 C19 C20 C21 -67.01(13) . . . . ?
C22 C19 C20 C21 175.45(12) . . . . ?
C23 C19 C20 C21 49.53(16) . . . . ?
O6 C19 C20 C4 41.22(13) . . . . ?
C22 C19 C20 C4 -76.32(14) . . . . ?
C23 C19 C20 C4 157.77(13) . . . . ?
C3 C4 C20 C19 83.08(15) . . . . ?
C5 C4 C20 C19 -149.72(11) . . . . ?
C18 C4 C20 C19 -43.11(13) . . . . ?
C3 C4 C20 C21 -161.40(13) . . . . ?
C5 C4 C20 C21 -34.20(14) . . . . ?
C18 C4 C20 C21 72.42(13) . . . . ?
O5 C17 C21 C20 -69.50(14) . . . . ?
C5 C17 C21 C20 39.82(15) . . . . ?
C19 C20 C21 C17 107.51(13) . . . . ?
C4 C20 C21 C17 -2.35(15) . . . . ?
O5 C18 C24 O7 -73.67(14) . . . . ?
O6 C18 C24 O7 169.55(12) . . . . ?
C4 C18 C24 O7 46.9(2) . . . . ?
O5 C18 C24 C25 42.39(16) . . . . ?
O6 C18 C24 C25 -74.38(15) . . . . ?
C4 C18 C24 C25 162.92(14) . . . . ?
O5 C18 C24 C26 163.31(12) . . . . ?
O6 C18 C24 C26 46.53(15) . . . . ?
C4 C18 C24 C26 -76.17(19) . . . . ?

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
C26 H33 O2 0.98 2.39 3.093(2) 128.3 .
C22 H23 O1 0.98 2.62 3.264(2) 123.6 .
C17 H35 O6 1.00 2.60 3.5812(19) 168.7 2_646
O7 H28 O2 0.84(2) 1.95(2) 2.7264(16) 155(2) .
O4 H16 O7 0.88(3) 1.88(3) 2.7576(15) 172(3) 1_655
C26 H33 O2 0.98 2.39 3.093(2) 128.3 .
C22 H23 O1 0.98 2.62 3.264(2) 123.6 .
C17 H35 O6 1.00 2.60 3.5812(19) 168.7 2_646
O7 H28 O2 0.84(2) 1.95(2) 2.7264(16) 155(2) .
O4 H16 O7 0.88(3) 1.88(3) 2.7576(15) 172(3) 1_655
C26 H33 O2 0.98 2.39 3.093(2) 128.3 .
C22 H23 O1 0.98 2.62 3.264(2) 123.6 .
C17 H35 O6 1.00 2.60 3.5812(19) 168.7 2_646
O7 H28 O2 0.84(2) 1.95(2) 2.7264(16) 155(2) .
O4 H16 O7 0.88(3) 1.88(3) 2.7576(15) 172(3) 1_655
C26 H33 O2 0.98 2.39 3.093(2) 128.3 .
C22 H23 O1 0.98 2.62 3.264(2) 123.6 .
C17 H35 O6 1.00 2.60 3.5812(19) 168.7 2_646
O7 H28 O2 0.84(2) 1.95(2) 2.7264(16) 155(2) .
O4 H16 O7 0.88(3) 1.88(3) 2.7576(15) 172(3) 1_655
O4 H16 O7 0.88(3) 1.88(3) 2.7576(15) 172(3) 1_655
O7 H28 O2 0.84(2) 1.95(2) 2.7264(16) 155(2) .
C17 H35 O6 1.00 2.60 3.5812(19) 168.7 2_646
C22 H23 O1 0.98 2.62 3.264(2) 123.6 .
C26 H33 O2 0.98 2.39 3.093(2) 128.3 .
O4 H16 O7 0.88(3) 1.88(3) 2.7576(15) 172(3) 1_655
O7 H28 O2 0.84(2) 1.95(2) 2.7264(16) 155(2) .
C17 H35 O6 1.00 2.60 3.5812(19) 168.7 2_646
C22 H23 O1 0.98 2.62 3.264(2) 123.6 .
C26 H33 O2 0.98 2.39 3.093(2) 128.3 .

_refine_diff_density_max         0.138
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_20181019-GY-1-90-12
_database_code_depnum_ccdc_archive 'CCDC 1936570'
loop_
_audit_author_name
_audit_author_address
'Yi Guo'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 O4'
_chemical_formula_sum            'C28 H44 O4'
_chemical_formula_weight         444.63

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                   6.98470(10)
_cell_length_b                   43.8208(7)
_cell_length_c                   8.69360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.0470(10)
_cell_angle_gamma                90
_cell_volume                     2660.89(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    26921
_cell_measurement_theta_min      5.1530
_cell_measurement_theta_max      73.2450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   0.4523
_exptl_transmission_factor_max   0.6356
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.972
_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      296(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            57480
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         74.906
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10576
_reflns_number_gt                9624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.990

_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)+(0.0797P)²+2.3995P] 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 4066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10576
_refine_ls_number_parameters     597
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1978
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.013
_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 0.2925(8) 0.85506(10) 1.1290(6) 0.0742(13) Uani 1 1 d . . . . .
H3 H 0.2875 0.8508 1.0373 0.111 Uiso 1 1 calc R U . . .
O2 O 0.2963(5) 0.81236(9) 0.9011(4) 0.0500(9) Uani 1 1 d . . . . .
O3 O 0.0370(6) 0.76606(10) 0.6281(4) 0.0574(10) Uani 1 1 d . . . . .
O4 O -0.2898(5) 0.78244(10) 0.9131(5) 0.0582(10) Uani 1 1 d . . . . .
O5 O 0.5382(6) 0.97632(10) 0.9363(4) 0.0571(10) Uani 1 1 d . . . . .
O6 O 0.7928(8) 0.88668(10) 0.4367(6) 0.0702(12) Uani 1 1 d . . . . .
H7 H 0.8947 0.8779 0.4215 0.105 Uiso 1 1 calc R U . . .
O7 O 0.7958(5) 0.92962(9) 0.6666(4) 0.0527(9) Uani 1 1 d . . . . .
O8 O 0.2106(5) 0.95956(10) 0.6528(5) 0.0603(11) Uani 1 1 d . . . . .
C1 C 0.8420(11) 0.6890(2) 0.5312(11) 0.091(3) Uani 1 1 d . . . . .
H1 H 0.9171 0.7073 0.5304 0.137 Uiso 1 1 calc R U . . .
H15 H 0.8583 0.6784 0.4355 0.137 Uiso 1 1 calc R U . . .
H16 H 0.8831 0.6761 0.6144 0.137 Uiso 1 1 calc R U . . .
C2 C 0.6325(10) 0.69707(16) 0.5524(8) 0.0642(16) Uani 1 1 d . . . . .
C3 C 0.5809(9) 0.72589(15) 0.5683(7) 0.0549(13) Uani 1 1 d . . . . .
H17 H 0.6801 0.7400 0.5726 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3820(8) 0.73870(15) 0.5801(6) 0.0534(13) Uani 1 1 d . . . . .
H11 H 0.2918 0.7235 0.5433 0.064 Uiso 1 1 calc R U . . .
H18 H 0.3723 0.7564 0.5132 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3246(7) 0.74820(12) 0.7442(6) 0.0426(11) Uani 1 1 d . . . . .
H19 H 0.4215 0.7623 0.7843 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1346(7) 0.76403(12) 0.7444(6) 0.0424(11) Uani 1 1 d . . . . .
C7 C 0.0516(7) 0.77413(11) 0.9000(5) 0.0387(10) Uani 1 1 d . . . . .
C8 C 0.1816(7) 0.79843(11) 0.9789(6) 0.0406(10) Uani 1 1 d . . . . .
C9 C 0.1378(8) 0.80556(13) 1.1479(6) 0.0463(11) Uani 1 1 d . . . . .
H37 H 0.0164 0.8168 1.1472 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2862(9) 0.82759(14) 1.2185(7) 0.0577(14) Uani 1 1 d . . . . .
C11 C 0.2177(13) 0.83788(19) 1.3781(8) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.3139 0.8505 1.4250 0.122 Uiso 1 1 calc R U . . .
H42 H 0.1951 0.8203 1.4414 0.122 Uiso 1 1 calc R U . . .
H41 H 0.1011 0.8493 1.3678 0.122 Uiso 1 1 calc R U . . .
C12 C 0.0337(7) 0.74487(13) 1.0049(6) 0.0448(11) Uani 1 1 d . . . . .
C13 C 0.2353(8) 0.72977(12) 1.0122(6) 0.0445(11) Uani 1 1 d . . . . .
H22 H 0.3233 0.7452 1.0533 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2406(10) 0.70226(15) 1.1251(8) 0.0658(17) Uani 1 1 d . . . . .
H9 H 0.2033 0.7092 1.2267 0.079 Uiso 1 1 calc R U . . .
H10 H 0.1483 0.6871 1.0918 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4370(11) 0.68760(16) 1.1344(8) 0.0666(17) Uani 1 1 d . . . . .
H8 H 0.5351 0.6997 1.1737 0.080 Uiso 1 1 calc R U . . .
C16 C 0.4834(13) 0.66011(18) 1.0935(10) 0.079(2) Uani 1 1 d . . . . .
C17 C 0.6835(15) 0.6484(2) 1.1165(14) 0.113(4) Uani 1 1 d . . . . .
H4 H 0.7627 0.6644 1.1567 0.170 Uiso 1 1 calc R U . . .
H6 H 0.7341 0.6415 1.0198 0.170 Uiso 1 1 calc R U . . .
H5 H 0.6814 0.6316 1.1878 0.170 Uiso 1 1 calc R U . . .
C18 C 0.3100(8) 0.72095(13) 0.8529(6) 0.0482(12) Uani 1 1 d . . . . .
H21 H 0.4354 0.7117 0.8638 0.058 Uiso 1 1 calc R U . . .
H20 H 0.2250 0.7059 0.8082 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4966(14) 0.67070(18) 0.5451(11) 0.089(2) Uani 1 1 d . . . . .
H14 H 0.5044 0.6592 0.6389 0.133 Uiso 1 1 calc R U . . .
H13 H 0.5299 0.6578 0.4599 0.133 Uiso 1 1 calc R U . . .
H12 H 0.3685 0.6782 0.5318 0.133 Uiso 1 1 calc R U . . .
C20 C -0.0366(8) 0.75521(14) 1.1639(6) 0.0510(13) Uani 1 1 d . . . . .
H23 H -0.1597 0.7652 1.1525 0.061 Uiso 1 1 calc R U . . .
H24 H -0.0549 0.7374 1.2284 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1008(9) 0.77685(14) 1.2431(6) 0.0551(14) Uani 1 1 d . . . . .
H25 H 0.2213 0.7664 1.2612 0.066 Uiso 1 1 calc R U . . .
H26 H 0.0484 0.7827 1.3422 0.066 Uiso 1 1 calc R U . . .
C22 C -0.1138(9) 0.72226(14) 0.9340(8) 0.0585(14) Uani 1 1 d . . . . .
H29 H -0.0965 0.7024 0.9787 0.088 Uiso 1 1 calc R U . . .
H28 H -0.0947 0.7211 0.8249 0.088 Uiso 1 1 calc R U . . .
H27 H -0.2413 0.7293 0.9548 0.088 Uiso 1 1 calc R U . . .
C23 C -0.1384(7) 0.79117(12) 0.8632(6) 0.0441(11) Uani 1 1 d . . . . .
C24 C -0.1321(8) 0.82010(13) 0.7645(6) 0.0503(12) Uani 1 1 d . . . . .
H33 H -0.0051 0.8220 0.7175 0.060 Uiso 1 1 calc R U . . .
C25 C -0.1710(11) 0.84818(15) 0.8631(8) 0.0668(17) Uani 1 1 d . . . . .
H32 H -0.2916 0.8458 0.9145 0.100 Uiso 1 1 calc R U . . .
H30 H -0.1749 0.8660 0.7987 0.100 Uiso 1 1 calc R U . . .
H31 H -0.0709 0.8504 0.9380 0.100 Uiso 1 1 calc R U . . .
C26 C -0.2844(10) 0.81785(16) 0.6367(7) 0.0645(16) Uani 1 1 d . . . . .
H34 H -0.4093 0.8166 0.6823 0.097 Uiso 1 1 calc R U . . .
H36 H -0.2613 0.7999 0.5759 0.097 Uiso 1 1 calc R U . . .
H35 H -0.2774 0.8356 0.5723 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4869(9) 0.81409(18) 1.2290(8) 0.0706(18) Uani 1 1 d . . . . .
H40 H 0.5235 0.8061 1.1305 0.106 Uiso 1 1 calc R U . . .
H39 H 0.4880 0.7979 1.3036 0.106 Uiso 1 1 calc R U . . .
H38 H 0.5756 0.8297 1.2596 0.106 Uiso 1 1 calc R U . . .
C28 C 1.1841(15) 1.0934(2) 0.4384(14) 0.109(3) Uani 1 1 d . . . . .
H84 H 1.2338 1.1002 0.5354 0.164 Uiso 1 1 calc R U . . .
H83 H 1.1825 1.1101 0.3671 0.164 Uiso 1 1 calc R U . . .
H43 H 1.2638 1.0774 0.3988 0.164 Uiso 1 1 calc R U . . .
C29 C 0.9835(13) 1.08159(17) 0.4600(11) 0.083(2) Uani 1 1 d . . . . .
C30 C 0.9333(10) 1.05391(16) 0.4260(8) 0.0653(16) Uani 1 1 d . . . . .
H82 H 1.0315 1.0416 0.3893 0.078 Uiso 1 1 calc R U . . .
C31 C 0.7417(10) 1.03884(17) 0.4366(8) 0.0667(17) Uani 1 1 d . . . . .
H81 H 0.7061 1.0314 0.3356 0.080 Uiso 1 1 calc R U . . .
H80 H 0.6476 1.0540 0.4669 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7346(8) 1.01220(13) 0.5511(6) 0.0500(12) Uani 1 1 d . . . . .
H79 H 0.8220 0.9966 0.5116 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8105(8) 1.02138(13) 0.7095(6) 0.0495(12) Uani 1 1 d . . . . .
H77 H 0.7267 1.0368 0.7529 0.059 Uiso 1 1 calc R U . . .
H78 H 0.9364 1.0304 0.6975 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8246(8) 0.99438(13) 0.8224(6) 0.0441(11) Uani 1 1 d . . . . .
H55 H 0.9211 0.9801 0.7832 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8832(9) 1.00387(15) 0.9853(6) 0.0570(14) Uani 1 1 d . . . . .
H53 H 0.7937 1.0191 1.0224 0.068 Uiso 1 1 calc R U . . .
H54 H 0.8738 0.9863 1.0524 0.068 Uiso 1 1 calc R U . . .
C36 C 1.0819(9) 1.01654(14) 0.9955(7) 0.0556(13) Uani 1 1 d . . . . .
H52 H 1.1805 1.0023 0.9897 0.067 Uiso 1 1 calc R U . . .
C37 C 1.1352(10) 1.04515(16) 1.0116(8) 0.0639(16) Uani 1 1 d . . . . .
C38 C 1.3447(12) 1.0543(2) 1.0259(11) 0.092(3) Uani 1 1 d . . . . .
H50 H 1.4228 1.0363 1.0296 0.138 Uiso 1 1 calc R U . . .
H44 H 1.3627 1.0659 1.1185 0.138 Uiso 1 1 calc R U . . .
H51 H 1.3806 1.0665 0.9388 0.138 Uiso 1 1 calc R U . . .
C39 C 0.854(2) 1.1043(3) 0.531(3) 0.186(8) Uani 1 1 d . . . . .
H45 H 0.8207 1.1195 0.4560 0.280 Uiso 1 1 calc R U . . .
H85 H 0.9168 1.1138 0.6165 0.280 Uiso 1 1 calc R U . . .
H46 H 0.7396 1.0943 0.5658 0.280 Uiso 1 1 calc R U . . .
C40 C 0.9973(14) 1.0716(2) 1.0130(13) 0.095(3) Uani 1 1 d . . . . .
H48 H 0.9792 1.0790 0.9099 0.142 Uiso 1 1 calc R U . . .
H47 H 1.0483 1.0877 1.0757 0.142 Uiso 1 1 calc R U . . .
H49 H 0.8766 1.0651 1.0542 0.142 Uiso 1 1 calc R U . . .
C41 C 0.6326(7) 0.97822(12) 0.8223(6) 0.0422(10) Uani 1 1 d . . . . .
C42 C 0.5522(7) 0.96783(12) 0.6663(6) 0.0408(10) Uani 1 1 d . . . . .
C43 C 0.5314(7) 0.99688(12) 0.5615(6) 0.0447(11) Uani 1 1 d . . . . .
C44 C 0.4645(8) 0.98698(14) 0.4030(6) 0.0541(14) Uani 1 1 d . . . . .
H65 H 0.4503 1.0049 0.3387 0.065 Uiso 1 1 calc R U . . .
H66 H 0.3396 0.9775 0.4123 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6006(9) 0.96466(15) 0.3238(7) 0.0589(14) Uani 1 1 d . . . . .
H64 H 0.7207 0.9749 0.3026 0.071 Uiso 1 1 calc R U . . .
H63 H 0.5455 0.9585 0.2262 0.071 Uiso 1 1 calc R U . . .
C46 C 0.6398(8) 0.93629(13) 0.4211(6) 0.0459(11) Uani 1 1 d . . . . .
H62 H 0.5184 0.9251 0.4225 0.055 Uiso 1 1 calc R U . . .
C47 C 0.7867(9) 0.91393(14) 0.3485(7) 0.0553(14) Uani 1 1 d . . . . .
C48 C 0.7201(13) 0.9042(2) 0.1885(9) 0.086(2) Uani 1 1 d . . . . .
H56 H 0.7965 0.8873 0.1538 0.129 Uiso 1 1 calc R U . . .
H57 H 0.7338 0.9209 0.1184 0.129 Uiso 1 1 calc R U . . .
H58 H 0.5881 0.8981 0.1929 0.129 Uiso 1 1 calc R U . . .
C49 C 0.9875(9) 0.92789(17) 0.3333(8) 0.0665(17) Uani 1 1 d . . . . .
H59 H 1.0371 0.9325 0.4337 0.100 Uiso 1 1 calc R U . . .
H61 H 0.9802 0.9463 0.2738 0.100 Uiso 1 1 calc R U . . .
H60 H 1.0707 0.9136 0.2828 0.100 Uiso 1 1 calc R U . . .
C50 C 0.6814(7) 0.94363(11) 0.5885(6) 0.0419(11) Uani 1 1 d . . . . .
C51 C 0.3873(8) 1.01939(15) 0.6296(7) 0.0574(14) Uani 1 1 d . . . . .
H68 H 0.4161 1.0396 0.5942 0.086 Uiso 1 1 calc R U . . .
H67 H 0.3949 1.0188 0.7398 0.086 Uiso 1 1 calc R U . . .
H69 H 0.2603 1.0139 0.5976 0.086 Uiso 1 1 calc R U . . .
C52 C 0.3599(7) 0.95069(13) 0.7040(6) 0.0465(11) Uani 1 1 d . . . . .
C53 C 0.3697(8) 0.92184(13) 0.8032(7) 0.0504(12) Uani 1 1 d . . . . .
H76 H 0.4969 0.9202 0.8502 0.061 Uiso 1 1 calc R U . . .
C54 C 0.3323(11) 0.89384(16) 0.6999(9) 0.0718(18) Uani 1 1 d . . . . .
H71 H 0.2069 0.8954 0.6552 0.108 Uiso 1 1 calc R U . . .
H70 H 0.3401 0.8756 0.7606 0.108 Uiso 1 1 calc R U . . .
H72 H 0.4265 0.8931 0.6197 0.108 Uiso 1 1 calc R U . . .
C55 C 0.2159(10) 0.92434(16) 0.9307(8) 0.0634(16) Uani 1 1 d . . . . .
H75 H 0.2375 0.9425 0.9898 0.095 Uiso 1 1 calc R U . . .
H73 H 0.2238 0.9068 0.9968 0.095 Uiso 1 1 calc R U . . .
H74 H 0.0912 0.9252 0.8845 0.095 Uiso 1 1 calc R U . . .
C56 C 0.3467(19) 0.6373(2) 1.0152(18) 0.135(4) Uani 1 1 d . . . . .
H86 H 0.3057 0.6224 1.0887 0.202 Uiso 1 1 calc R U . . .
H87 H 0.4119 0.6274 0.9320 0.202 Uiso 1 1 calc R U . . .
H88 H 0.2372 0.6480 0.9759 0.202 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 C10 1.434(8) . ?
O1 H3 0.8200 . ?
O2 C8 1.214(6) . ?
O3 C6 1.222(6) . ?
O4 C23 1.206(7) . ?
O5 C41 1.194(6) . ?
O6 C47 1.420(8) . ?
O6 H7 0.8200 . ?
O7 C50 1.214(6) . ?
O8 C52 1.198(7) . ?
C1 C2 1.516(10) . ?
C1 H1 0.9600 . ?
C1 H15 0.9600 . ?
C1 H16 0.9600 . ?
C2 C3 1.321(9) . ?
C2 C19 1.497(11) . ?
C3 C4 1.501(8) . ?
C3 H17 0.9300 . ?
C4 C5 1.539(7) . ?
C4 H11 0.9700 . ?
C4 H18 0.9700 . ?
C5 C6 1.498(7) . ?
C5 C18 1.527(7) . ?
C5 H19 0.9800 . ?
C6 C7 1.537(7) . ?
C7 C23 1.556(7) . ?
C7 C8 1.558(7) . ?
C7 C12 1.578(7) . ?
C8 C9 1.533(7) . ?
C9 C21 1.528(8) . ?
C9 C10 1.544(8) . ?
C9 H37 0.9800 . ?
C10 C27 1.524(9) . ?
C10 C11 1.536(9) . ?
C11 H2 0.9600 . ?
C11 H42 0.9600 . ?
C11 H41 0.9600 . ?
C12 C20 1.536(8) . ?
C12 C22 1.556(8) . ?
C12 C13 1.557(7) . ?
C13 C18 1.530(8) . ?
C13 C14 1.555(7) . ?
C13 H22 0.9800 . ?
C14 C15 1.517(10) . ?
C14 H9 0.9700 . ?
C14 H10 0.9700 . ?
C15 C16 1.297(10) . ?
C15 H8 0.9300 . ?
C16 C17 1.503(12) . ?
C16 C56 1.540(14) . ?
C17 H4 0.9600 . ?
C17 H6 0.9600 . ?
C17 H5 0.9600 . ?
C18 H21 0.9700 . ?
C18 H20 0.9700 . ?
C19 H14 0.9600 . ?
C19 H13 0.9600 . ?
C19 H12 0.9600 . ?
C20 C21 1.515(8) . ?
C20 H23 0.9700 . ?
C20 H24 0.9700 . ?
C21 H25 0.9700 . ?
C21 H26 0.9700 . ?
C22 H29 0.9600 . ?
C22 H28 0.9600 . ?
C22 H27 0.9600 . ?
C23 C24 1.531(7) . ?
C24 C25 1.524(9) . ?
C24 C26 1.541(8) . ?
C24 H33 0.9800 . ?
C25 H32 0.9600 . ?
C25 H30 0.9600 . ?
C25 H31 0.9600 . ?
C26 H34 0.9600 . ?
C26 H36 0.9600 . ?
C26 H35 0.9600 . ?
C27 H40 0.9600 . ?
C27 H39 0.9600 . ?
C27 H38 0.9600 . ?
C28 C29 1.506(13) . ?
C28 H84 0.9600 . ?
C28 H83 0.9600 . ?
C28 H43 0.9600 . ?
C29 C30 1.296(10) . ?
C29 C39 1.479(14) . ?
C30 C31 1.496(9) . ?
C30 H82 0.9300 . ?
C31 C32 1.535(8) . ?
C31 H81 0.9700 . ?
C31 H80 0.9700 . ?
C32 C33 1.529(8) . ?
C32 C43 1.573(7) . ?
C32 H79 0.9800 . ?
C33 C34 1.540(7) . ?
C33 H77 0.9700 . ?
C33 H78 0.9700 . ?
C34 C41 1.517(7) . ?
C34 C35 1.531(8) . ?
C34 H55 0.9800 . ?
C35 C36 1.497(8) . ?
C35 H53 0.9700 . ?
C35 H54 0.9700 . ?
C36 C37 1.316(9) . ?
C36 H52 0.9300 . ?
C37 C40 1.509(11) . ?
C37 C38 1.522(10) . ?
C38 H50 0.9600 . ?
C38 H44 0.9600 . ?
C38 H51 0.9600 . ?
C39 H45 0.9600 . ?
C39 H85 0.9600 . ?
C39 H46 0.9600 . ?
C40 H48 0.9600 . ?
C40 H47 0.9600 . ?
C40 H49 0.9600 . ?
C41 C42 1.536(7) . ?
C42 C50 1.548(7) . ?
C42 C43 1.572(7) . ?
C42 C52 1.574(7) . ?
C43 C44 1.518(8) . ?
C43 C51 1.529(8) . ?
C44 C45 1.528(9) . ?
C44 H65 0.9700 . ?
C44 H66 0.9700 . ?
C45 C46 1.529(8) . ?
C45 H64 0.9700 . ?
C45 H63 0.9700 . ?
C46 C50 1.518(7) . ?
C46 C47 1.553(8) . ?
C46 H62 0.9800 . ?
C47 C48 1.528(9) . ?
C47 C49 1.536(9) . ?
C48 H56 0.9600 . ?
C48 H57 0.9600 . ?
C48 H58 0.9600 . ?
C49 H59 0.9600 . ?
C49 H61 0.9600 . ?
C49 H60 0.9600 . ?
C51 H68 0.9600 . ?
C51 H67 0.9600 . ?
C51 H69 0.9600 . ?
C52 C53 1.532(7) . ?
C53 C54 1.543(9) . ?
C53 C55 1.548(8) . ?
C53 H76 0.9800 . ?
C54 H71 0.9600 . ?
C54 H70 0.9600 . ?
C54 H72 0.9600 . ?
C55 H75 0.9600 . ?
C55 H73 0.9600 . ?
C55 H74 0.9600 . ?
C56 H86 0.9600 . ?
C56 H87 0.9600 . ?
C56 H88 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
C10 O1 H3 109.5 . . ?
C47 O6 H7 109.5 . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H15 109.5 . . ?
H1 C1 H15 109.5 . . ?
C2 C1 H16 109.5 . . ?
H1 C1 H16 109.5 . . ?
H15 C1 H16 109.5 . . ?
C3 C2 C19 124.7(7) . . ?
C3 C2 C1 119.9(7) . . ?
C19 C2 C1 115.3(7) . . ?
C2 C3 C4 128.1(6) . . ?
C2 C3 H17 115.9 . . ?
C4 C3 H17 115.9 . . ?
C3 C4 C5 114.0(5) . . ?
C3 C4 H11 108.8 . . ?
C5 C4 H11 108.8 . . ?
C3 C4 H18 108.8 . . ?
C5 C4 H18 108.8 . . ?
H11 C4 H18 107.7 . . ?
C6 C5 C18 107.6(4) . . ?
C6 C5 C4 111.0(4) . . ?
C18 C5 C4 112.3(5) . . ?
C6 C5 H19 108.6 . . ?
C18 C5 H19 108.6 . . ?
C4 C5 H19 108.6 . . ?
O3 C6 C5 121.7(5) . . ?
O3 C6 C7 119.8(5) . . ?
C5 C6 C7 118.0(4) . . ?
C6 C7 C23 106.2(4) . . ?
C6 C7 C8 111.3(4) . . ?
C23 C7 C8 105.0(4) . . ?
C6 C7 C12 107.7(4) . . ?
C23 C7 C12 116.2(4) . . ?
C8 C7 C12 110.3(4) . . ?
O2 C8 C9 124.3(5) . . ?
O2 C8 C7 118.9(4) . . ?
C9 C8 C7 116.4(4) . . ?
C21 C9 C8 112.7(4) . . ?
C21 C9 C10 114.4(4) . . ?
C8 C9 C10 112.0(5) . . ?
C21 C9 H37 105.6 . . ?
C8 C9 H37 105.6 . . ?
C10 C9 H37 105.6 . . ?
O1 C10 C27 109.2(6) . . ?
O1 C10 C11 104.7(5) . . ?
C27 C10 C11 110.3(6) . . ?
O1 C10 C9 109.3(5) . . ?
C27 C10 C9 113.5(5) . . ?
C11 C10 C9 109.4(6) . . ?
C10 C11 H2 109.5 . . ?
C10 C11 H42 109.5 . . ?
H2 C11 H42 109.5 . . ?
C10 C11 H41 109.5 . . ?
H2 C11 H41 109.5 . . ?
H42 C11 H41 109.5 . . ?
C20 C12 C22 109.4(4) . . ?
C20 C12 C13 112.2(4) . . ?
C22 C12 C13 110.1(5) . . ?
C20 C12 C7 107.8(4) . . ?
C22 C12 C7 110.0(4) . . ?
C13 C12 C7 107.3(4) . . ?
C18 C13 C14 111.5(5) . . ?
C18 C13 C12 112.3(4) . . ?
C14 C13 C12 112.1(5) . . ?
C18 C13 H22 106.8 . . ?
C14 C13 H22 106.8 . . ?
C12 C13 H22 106.8 . . ?
C15 C14 C13 112.5(5) . . ?
C15 C14 H9 109.1 . . ?
C13 C14 H9 109.1 . . ?
C15 C14 H10 109.1 . . ?
C13 C14 H10 109.1 . . ?
H9 C14 H10 107.8 . . ?
C16 C15 C14 127.2(8) . . ?
C16 C15 H8 116.4 . . ?
C14 C15 H8 116.4 . . ?
C15 C16 C17 120.9(9) . . ?
C15 C16 C56 124.6(9) . . ?
C17 C16 C56 114.4(8) . . ?
C16 C17 H4 109.5 . . ?
C16 C17 H6 109.5 . . ?
H4 C17 H6 109.5 . . ?
C16 C17 H5 109.5 . . ?
H4 C17 H5 109.5 . . ?
H6 C17 H5 109.5 . . ?
C5 C18 C13 112.7(4) . . ?
C5 C18 H21 109.1 . . ?
C13 C18 H21 109.1 . . ?
C5 C18 H20 109.1 . . ?
C13 C18 H20 109.1 . . ?
H21 C18 H20 107.8 . . ?
C2 C19 H14 109.5 . . ?
C2 C19 H13 109.5 . . ?
H14 C19 H13 109.5 . . ?
C2 C19 H12 109.5 . . ?
H14 C19 H12 109.5 . . ?
H13 C19 H12 109.5 . . ?
C21 C20 C12 113.0(4) . . ?
C21 C20 H23 109.0 . . ?
C12 C20 H23 109.0 . . ?
C21 C20 H24 109.0 . . ?
C12 C20 H24 109.0 . . ?
H23 C20 H24 107.8 . . ?
C20 C21 C9 112.1(4) . . ?
C20 C21 H25 109.2 . . ?
C9 C21 H25 109.2 . . ?
C20 C21 H26 109.2 . . ?
C9 C21 H26 109.2 . . ?
H25 C21 H26 107.9 . . ?
C12 C22 H29 109.5 . . ?
C12 C22 H28 109.5 . . ?
H29 C22 H28 109.5 . . ?
C12 C22 H27 109.5 . . ?
H29 C22 H27 109.5 . . ?
H28 C22 H27 109.5 . . ?
O4 C23 C24 119.4(5) . . ?
O4 C23 C7 121.4(5) . . ?
C24 C23 C7 119.2(4) . . ?
C25 C24 C23 110.4(5) . . ?
C25 C24 C26 109.5(5) . . ?
C23 C24 C26 109.3(5) . . ?
C25 C24 H33 109.2 . . ?
C23 C24 H33 109.2 . . ?
C26 C24 H33 109.2 . . ?
C24 C25 H32 109.5 . . ?
C24 C25 H30 109.5 . . ?
H32 C25 H30 109.5 . . ?
C24 C25 H31 109.5 . . ?
H32 C25 H31 109.5 . . ?
H30 C25 H31 109.5 . . ?
C24 C26 H34 109.5 . . ?
C24 C26 H36 109.5 . . ?
H34 C26 H36 109.5 . . ?
C24 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
H36 C26 H35 109.5 . . ?
C10 C27 H40 109.5 . . ?
C10 C27 H39 109.5 . . ?
H40 C27 H39 109.5 . . ?
C10 C27 H38 109.5 . . ?
H40 C27 H38 109.5 . . ?
H39 C27 H38 109.5 . . ?
C29 C28 H84 109.5 . . ?
C29 C28 H83 109.5 . . ?
H84 C28 H83 109.5 . . ?
C29 C28 H43 109.5 . . ?
H84 C28 H43 109.5 . . ?
H83 C28 H43 109.5 . . ?
C30 C29 C39 123.9(9) . . ?
C30 C29 C28 123.0(9) . . ?
C39 C29 C28 113.0(9) . . ?
C29 C30 C31 129.8(8) . . ?
C29 C30 H82 115.1 . . ?
C31 C30 H82 115.1 . . ?
C30 C31 C32 113.9(5) . . ?
C30 C31 H81 108.8 . . ?
C32 C31 H81 108.8 . . ?
C30 C31 H80 108.8 . . ?
C32 C31 H80 108.8 . . ?
H81 C31 H80 107.7 . . ?
C33 C32 C31 111.9(5) . . ?
C33 C32 C43 111.9(4) . . ?
C31 C32 C43 113.1(5) . . ?
C33 C32 H79 106.5 . . ?
C31 C32 H79 106.5 . . ?
C43 C32 H79 106.5 . . ?
C32 C33 C34 113.2(5) . . ?
C32 C33 H77 108.9 . . ?
C34 C33 H77 108.9 . . ?
C32 C33 H78 108.9 . . ?
C34 C33 H78 108.9 . . ?
H77 C33 H78 107.8 . . ?
C41 C34 C35 111.3(4) . . ?
C41 C34 C33 107.6(4) . . ?
C35 C34 C33 113.4(5) . . ?
C41 C34 H55 108.1 . . ?
C35 C34 H55 108.1 . . ?
C33 C34 H55 108.1 . . ?
C36 C35 C34 113.7(5) . . ?
C36 C35 H53 108.8 . . ?
C34 C35 H53 108.8 . . ?
C36 C35 H54 108.8 . . ?
C34 C35 H54 108.8 . . ?
H53 C35 H54 107.7 . . ?
C37 C36 C35 128.5(6) . . ?
C37 C36 H52 115.8 . . ?
C35 C36 H52 115.8 . . ?
C36 C37 C40 123.6(7) . . ?
C36 C37 C38 122.1(7) . . ?
C40 C37 C38 114.3(7) . . ?
C37 C38 H50 109.5 . . ?
C37 C38 H44 109.5 . . ?
H50 C38 H44 109.5 . . ?
C37 C38 H51 109.5 . . ?
H50 C38 H51 109.5 . . ?
H44 C38 H51 109.5 . . ?
C29 C39 H45 109.5 . . ?
C29 C39 H85 109.5 . . ?
H45 C39 H85 109.5 . . ?
C29 C39 H46 109.5 . . ?
H45 C39 H46 109.5 . . ?
H85 C39 H46 109.5 . . ?
C37 C40 H48 109.5 . . ?
C37 C40 H47 109.5 . . ?
H48 C40 H47 109.5 . . ?
C37 C40 H49 109.5 . . ?
H48 C40 H49 109.5 . . ?
H47 C40 H49 109.5 . . ?
O5 C41 C34 121.4(5) . . ?
O5 C41 C42 120.7(5) . . ?
C34 C41 C42 117.5(4) . . ?
C41 C42 C50 112.1(4) . . ?
C41 C42 C43 107.8(4) . . ?
C50 C42 C43 110.8(4) . . ?
C41 C42 C52 105.6(4) . . ?
C50 C42 C52 105.2(4) . . ?
C43 C42 C52 115.4(4) . . ?
C44 C43 C51 109.5(5) . . ?
C44 C43 C42 108.8(4) . . ?
C51 C43 C42 111.0(4) . . ?
C44 C43 C32 110.3(4) . . ?
C51 C43 C32 110.0(5) . . ?
C42 C43 C32 107.2(4) . . ?
C43 C44 C45 113.7(5) . . ?
C43 C44 H65 108.8 . . ?
C45 C44 H65 108.8 . . ?
C43 C44 H66 108.8 . . ?
C45 C44 H66 108.8 . . ?
H65 C44 H66 107.7 . . ?
C44 C45 C46 112.5(5) . . ?
C44 C45 H64 109.1 . . ?
C46 C45 H64 109.1 . . ?
C44 C45 H63 109.1 . . ?
C46 C45 H63 109.1 . . ?
H64 C45 H63 107.8 . . ?
C50 C46 C45 113.1(5) . . ?
C50 C46 C47 113.4(5) . . ?
C45 C46 C47 114.0(4) . . ?
C50 C46 H62 105.1 . . ?
C45 C46 H62 105.1 . . ?
C47 C46 H62 105.1 . . ?
O6 C47 C48 105.4(6) . . ?
O6 C47 C49 110.8(6) . . ?
C48 C47 C49 108.1(5) . . ?
O6 C47 C46 109.3(4) . . ?
C48 C47 C46 110.3(6) . . ?
C49 C47 C46 112.8(5) . . ?
C47 C48 H56 109.5 . . ?
C47 C48 H57 109.5 . . ?
H56 C48 H57 109.5 . . ?
C47 C48 H58 109.5 . . ?
H56 C48 H58 109.5 . . ?
H57 C48 H58 109.5 . . ?
C47 C49 H59 109.5 . . ?
C47 C49 H61 109.5 . . ?
H59 C49 H61 109.5 . . ?
C47 C49 H60 109.5 . . ?
H59 C49 H60 109.5 . . ?
H61 C49 H60 109.5 . . ?
O7 C50 C46 123.7(5) . . ?
O7 C50 C42 119.1(4) . . ?
C46 C50 C42 116.9(4) . . ?
C43 C51 H68 109.5 . . ?
C43 C51 H67 109.5 . . ?
H68 C51 H67 109.5 . . ?
C43 C51 H69 109.5 . . ?
H68 C51 H69 109.5 . . ?
H67 C51 H69 109.5 . . ?
O8 C52 C53 121.0(5) . . ?
O8 C52 C42 120.7(5) . . ?
C53 C52 C42 118.3(4) . . ?
C52 C53 C54 108.7(5) . . ?
C52 C53 C55 108.3(5) . . ?
C54 C53 C55 110.8(5) . . ?
C52 C53 H76 109.6 . . ?
C54 C53 H76 109.6 . . ?
C55 C53 H76 109.6 . . ?
C53 C54 H71 109.5 . . ?
C53 C54 H70 109.5 . . ?
H71 C54 H70 109.5 . . ?
C53 C54 H72 109.5 . . ?
H71 C54 H72 109.5 . . ?
H70 C54 H72 109.5 . . ?
C53 C55 H75 109.5 . . ?
C53 C55 H73 109.5 . . ?
H75 C55 H73 109.5 . . ?
C53 C55 H74 109.5 . . ?
H75 C55 H74 109.5 . . ?
H73 C55 H74 109.5 . . ?
C16 C56 H86 109.5 . . ?
C16 C56 H87 109.5 . . ?
H86 C56 H87 109.5 . . ?
C16 C56 H88 109.5 . . ?
H86 C56 H88 109.5 . . ?
H87 C56 H88 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
C19 C2 C3 C4 -0.8(12) . . . . ?
C1 C2 C3 C4 175.7(6) . . . . ?
C2 C3 C4 C5 104.1(7) . . . . ?
C3 C4 C5 C6 173.4(5) . . . . ?
C3 C4 C5 C18 -66.1(6) . . . . ?
C18 C5 C6 O3 -117.4(5) . . . . ?
C4 C5 C6 O3 5.9(7) . . . . ?
C18 C5 C6 C7 54.7(6) . . . . ?
C4 C5 C6 C7 177.9(4) . . . . ?
O3 C6 C7 C23 -10.7(6) . . . . ?
C5 C6 C7 C23 177.1(4) . . . . ?
O3 C6 C7 C8 -124.5(5) . . . . ?
C5 C6 C7 C8 63.3(6) . . . . ?
O3 C6 C7 C12 114.4(5) . . . . ?
C5 C6 C7 C12 -57.8(5) . . . . ?
C6 C7 C8 O2 19.0(6) . . . . ?
C23 C7 C8 O2 -95.6(5) . . . . ?
C12 C7 C8 O2 138.5(5) . . . . ?
C6 C7 C8 C9 -167.9(4) . . . . ?
C23 C7 C8 C9 77.6(5) . . . . ?
C12 C7 C8 C9 -48.4(6) . . . . ?
O2 C8 C9 C21 -143.2(5) . . . . ?
C7 C8 C9 C21 44.1(6) . . . . ?
O2 C8 C9 C10 -12.6(7) . . . . ?
C7 C8 C9 C10 174.7(4) . . . . ?
C21 C9 C10 O1 -173.4(5) . . . . ?
C8 C9 C10 O1 56.8(6) . . . . ?
C21 C9 C10 C27 64.4(7) . . . . ?
C8 C9 C10 C27 -65.3(6) . . . . ?
C21 C9 C10 C11 -59.3(7) . . . . ?
C8 C9 C10 C11 170.9(5) . . . . ?
C6 C7 C12 C20 176.3(4) . . . . ?
C23 C7 C12 C20 -64.8(5) . . . . ?
C8 C7 C12 C20 54.6(5) . . . . ?
C6 C7 C12 C22 -64.5(5) . . . . ?
C23 C7 C12 C22 54.4(6) . . . . ?
C8 C7 C12 C22 173.8(4) . . . . ?
C6 C7 C12 C13 55.3(5) . . . . ?
C23 C7 C12 C13 174.2(4) . . . . ?
C8 C7 C12 C13 -66.5(5) . . . . ?
C20 C12 C13 C18 -177.1(4) . . . . ?
C22 C12 C13 C18 60.8(6) . . . . ?
C7 C12 C13 C18 -58.9(5) . . . . ?
C20 C12 C13 C14 56.4(6) . . . . ?
C22 C12 C13 C14 -65.7(6) . . . . ?
C7 C12 C13 C14 174.6(5) . . . . ?
C18 C13 C14 C15 53.7(7) . . . . ?
C12 C13 C14 C15 -179.4(5) . . . . ?
C13 C14 C15 C16 -115.9(8) . . . . ?
C14 C15 C16 C17 -177.2(8) . . . . ?
C14 C15 C16 C56 4.7(14) . . . . ?
C6 C5 C18 C13 -52.3(6) . . . . ?
C4 C5 C18 C13 -174.7(4) . . . . ?
C14 C13 C18 C5 -174.4(5) . . . . ?
C12 C13 C18 C5 58.7(6) . . . . ?
C22 C12 C20 C21 178.8(5) . . . . ?
C13 C12 C20 C21 56.2(6) . . . . ?
C7 C12 C20 C21 -61.6(6) . . . . ?
C12 C20 C21 C9 58.5(6) . . . . ?
C8 C9 C21 C20 -47.1(6) . . . . ?
C10 C9 C21 C20 -176.5(5) . . . . ?
C6 C7 C23 O4 120.2(5) . . . . ?
C8 C7 C23 O4 -121.8(5) . . . . ?
C12 C7 C23 O4 0.4(7) . . . . ?
C6 C7 C23 C24 -61.4(6) . . . . ?
C8 C7 C23 C24 56.7(5) . . . . ?
C12 C7 C23 C24 178.9(4) . . . . ?
O4 C23 C24 C25 70.4(7) . . . . ?
C7 C23 C24 C25 -108.1(5) . . . . ?
O4 C23 C24 C26 -50.1(7) . . . . ?
C7 C23 C24 C26 131.4(5) . . . . ?
C39 C29 C30 C31 4.7(17) . . . . ?
C28 C29 C30 C31 -178.4(8) . . . . ?
C29 C30 C31 C32 -116.4(9) . . . . ?
C30 C31 C32 C33 52.1(8) . . . . ?
C30 C31 C32 C43 179.5(6) . . . . ?
C31 C32 C33 C34 -174.1(5) . . . . ?
C43 C32 C33 C34 57.8(6) . . . . ?
C32 C33 C34 C41 -51.3(6) . . . . ?
C32 C33 C34 C35 -174.8(5) . . . . ?
C41 C34 C35 C36 173.0(5) . . . . ?
C33 C34 C35 C36 -65.5(7) . . . . ?
C34 C35 C36 C37 104.7(8) . . . . ?
C35 C36 C37 C40 -4.0(12) . . . . ?
C35 C36 C37 C38 177.8(6) . . . . ?
C35 C34 C41 O5 6.2(7) . . . . ?
C33 C34 C41 O5 -118.6(6) . . . . ?
C35 C34 C41 C42 178.8(5) . . . . ?
C33 C34 C41 C42 54.0(6) . . . . ?
O5 C41 C42 C50 -124.0(5) . . . . ?
C34 C41 C42 C50 63.3(6) . . . . ?
O5 C41 C42 C43 113.8(5) . . . . ?
C34 C41 C42 C43 -58.9(5) . . . . ?
O5 C41 C42 C52 -10.0(7) . . . . ?
C34 C41 C42 C52 177.3(4) . . . . ?
C41 C42 C43 C44 176.3(4) . . . . ?
C50 C42 C43 C44 53.3(5) . . . . ?
C52 C42 C43 C44 -66.0(6) . . . . ?
C41 C42 C43 C51 -63.1(5) . . . . ?
C50 C42 C43 C51 174.0(5) . . . . ?
C52 C42 C43 C51 54.6(6) . . . . ?
C41 C42 C43 C32 57.0(5) . . . . ?
C50 C42 C43 C32 -65.9(5) . . . . ?
C52 C42 C43 C32 174.7(4) . . . . ?
C33 C32 C43 C44 -177.8(5) . . . . ?
C31 C32 C43 C44 54.9(6) . . . . ?
C33 C32 C43 C51 61.4(6) . . . . ?
C31 C32 C43 C51 -66.0(6) . . . . ?
C33 C32 C43 C42 -59.4(6) . . . . ?
C31 C32 C43 C42 173.2(5) . . . . ?
C51 C43 C44 C45 179.3(5) . . . . ?
C42 C43 C44 C45 -59.2(6) . . . . ?
C32 C43 C44 C45 58.2(6) . . . . ?
C43 C44 C45 C46 55.6(7) . . . . ?
C44 C45 C46 C50 -45.2(7) . . . . ?
C44 C45 C46 C47 -176.7(5) . . . . ?
C50 C46 C47 O6 56.6(6) . . . . ?
C45 C46 C47 O6 -172.0(5) . . . . ?
C50 C46 C47 C48 172.0(5) . . . . ?
C45 C46 C47 C48 -56.7(7) . . . . ?
C50 C46 C47 C49 -67.1(6) . . . . ?
C45 C46 C47 C49 64.3(7) . . . . ?
C45 C46 C50 O7 -144.1(5) . . . . ?
C47 C46 C50 O7 -12.4(7) . . . . ?
C45 C46 C50 C42 43.3(6) . . . . ?
C47 C46 C50 C42 175.0(4) . . . . ?
C41 C42 C50 O7 19.0(6) . . . . ?
C43 C42 C50 O7 139.5(5) . . . . ?
C52 C42 C50 O7 -95.2(5) . . . . ?
C41 C42 C50 C46 -168.0(4) . . . . ?
C43 C42 C50 C46 -47.6(6) . . . . ?
C52 C42 C50 C46 77.7(5) . . . . ?
C41 C42 C52 O8 119.8(6) . . . . ?
C50 C42 C52 O8 -121.5(6) . . . . ?
C43 C42 C52 O8 0.9(7) . . . . ?
C41 C42 C52 C53 -62.2(6) . . . . ?
C50 C42 C52 C53 56.5(6) . . . . ?
C43 C42 C52 C53 179.0(5) . . . . ?
O8 C52 C53 C54 70.5(7) . . . . ?
C42 C52 C53 C54 -107.5(6) . . . . ?
O8 C52 C53 C55 -50.0(7) . . . . ?
C42 C52 C53 C55 132.0(5) . . . . ?

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
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C53 H76 O7 0.98 2.66 3.223(7) 116.7 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C53 H76 O7 0.98 2.66 3.223(7) 116.7 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C53 H76 O7 0.98 2.66 3.223(7) 116.7 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C53 H76 O7 0.98 2.66 3.223(7) 116.7 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655
C53 H76 O7 0.98 2.66 3.223(7) 116.7 .
O1 H3 O2 0.82 2.06 2.725(6) 138.2 .
C5 H19 O2 0.98 2.57 3.131(6) 116.3 .
C5 H19 O4 0.98 2.47 3.414(7) 161.8 1_655
C27 H40 O2 0.96 2.56 3.146(8) 119.4 .
C27 H40 O4 0.96 2.52 3.450(9) 163.2 1_655
C34 H55 O7 0.98 2.59 3.150(7) 116.6 .
C34 H55 O8 0.98 2.49 3.432(7) 161.6 1_655
C49 H59 O7 0.96 2.64 3.194(7) 117.2 .
C49 H59 O8 0.96 2.55 3.473(8) 161.3 1_655

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.050



