# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2348446'
loop_
_audit_author_name
_audit_author_address
'Jiang-Chun Wei'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-07-19 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         ?
_chemical_formula_sum            'C25 H36 O6'
_chemical_formula_weight         432.54

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

_cell_length_a                   8.53350(10)
_cell_length_b                   15.00880(10)
_cell_length_c                   19.05170(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2440.10(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11722
_cell_measurement_theta_min      3.759
_cell_measurement_theta_max      73.453

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13567
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.749
_diffrn_reflns_theta_max         73.904
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4783
_reflns_number_gt                4693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.998

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0496P)²+0.2945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 1979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4783
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0504(2) 0.28037(13) 0.32505(10) 0.0313(4) Uani 1 1 d . . . . .
H1A H -0.0314 0.2894 0.2912 0.047 Uiso 1 1 calc R U . . .
H1B H 0.0085 0.2503 0.3654 0.047 Uiso 1 1 calc R U . . .
H1C H 0.1320 0.2448 0.3046 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2062(2) 0.41473(13) 0.28657(9) 0.0311(4) Uani 1 1 d . . . . .
H2A H 0.2971 0.3799 0.2753 0.047 Uiso 1 1 calc R U . . .
H2B H 0.2380 0.4736 0.3001 0.047 Uiso 1 1 calc R U . . .
H2C H 0.1390 0.4182 0.2462 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1175(2) 0.37079(11) 0.34732(9) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.0286 0.4095 0.3589 0.029 Uiso 1 1 calc R U . . .
C4 C 0.21817(19) 0.36187(10) 0.41416(8) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.36346(18) 0.30227(10) 0.40671(8) 0.0195(3) Uani 1 1 d . . . . .
H5A H 0.3648 0.2569 0.4430 0.023 Uiso 1 1 calc R U . . .
H5B H 0.3646 0.2733 0.3612 0.023 Uiso 1 1 calc R U . . .
C6 C 0.50216(19) 0.36382(10) 0.41431(8) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.45922(19) 0.44829(10) 0.42889(8) 0.0195(3) Uani 1 1 d . . . . .
C8 C 0.2890(2) 0.45285(10) 0.43366(8) 0.0204(3) Uani 1 1 d . . . . .
C9 C 0.66452(19) 0.32871(11) 0.40578(9) 0.0242(3) Uani 1 1 d . . . . .
H9A H 0.6819 0.2815 0.4388 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7385 0.3757 0.4141 0.036 Uiso 1 1 calc R U . . .
H9C H 0.6777 0.3063 0.3589 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5563(2) 0.52993(10) 0.44087(8) 0.0197(3) Uani 1 1 d . . . . .
H10A H 0.6599 0.5125 0.4568 0.024 Uiso 1 1 calc R U . . .
H10B H 0.5085 0.5658 0.4774 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5716(2) 0.58640(10) 0.37298(8) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.4709 0.5865 0.3483 0.024 Uiso 1 1 calc R U . . .
C12 C 0.61235(19) 0.68123(10) 0.39445(8) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.49043(18) 0.75357(10) 0.38311(7) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.33213(18) 0.73449(10) 0.41888(8) 0.0197(3) Uani 1 1 d . . . . .
H14A H 0.3024 0.6723 0.4145 0.024 Uiso 1 1 calc R U . . .
H14B H 0.3333 0.7512 0.4681 0.024 Uiso 1 1 calc R U . . .
C15 C 0.22483(19) 0.79518(11) 0.37582(8) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.26001(19) 0.89147(10) 0.39651(8) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.2487 0.8955 0.4476 0.024 Uiso 1 1 calc R U . . .
C17 C 0.42931(19) 0.91669(10) 0.37890(8) 0.0189(3) Uani 1 1 d . . . . .
H17 H 0.4362 0.9177 0.3276 0.023 Uiso 1 1 calc R U . . .
C18 C 0.54896(19) 0.84771(10) 0.40376(8) 0.0190(3) Uani 1 1 d . . . . .
H18A H 0.5614 0.8515 0.4543 0.023 Uiso 1 1 calc R U . . .
H18B H 0.6499 0.8592 0.3821 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4353(2) 0.75600(10) 0.30632(8) 0.0200(3) Uani 1 1 d . . . . .
C20 C 0.6978(2) 0.54911(12) 0.32433(9) 0.0307(4) Uani 1 1 d . . . . .
H20A H 0.7967 0.5486 0.3483 0.046 Uiso 1 1 calc R U . . .
H20B H 0.7055 0.5858 0.2832 0.046 Uiso 1 1 calc R U . . .
H20C H 0.6705 0.4895 0.3108 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0533(2) 0.77014(13) 0.37806(10) 0.0289(4) Uani 1 1 d . . . . .
H21A H 0.0412 0.7091 0.3639 0.043 Uiso 1 1 calc R U . . .
H21B H -0.0045 0.8079 0.3467 0.043 Uiso 1 1 calc R U . . .
H21C H 0.0144 0.7775 0.4250 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1693(2) 0.96956(12) 0.36474(9) 0.0253(3) Uani 1 1 d . . . . .
H22A H 0.0681 0.9766 0.3872 0.030 Uiso 1 1 calc R U . . .
H22B H 0.1538 0.9613 0.3147 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2765(2) 1.05071(11) 0.37956(9) 0.0256(4) Uani 1 1 d . . . . .
H23A H 0.2877 1.0867 0.3376 0.031 Uiso 1 1 calc R U . . .
H23B H 0.2317 1.0875 0.4163 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4382(2) 1.01425(10) 0.40286(8) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.5782(2) 1.06394(11) 0.37259(9) 0.0278(4) Uani 1 1 d . . . . .
H25A H 0.6733 1.0376 0.3897 0.042 Uiso 1 1 calc R U . . .
H25B H 0.5738 1.1253 0.3867 0.042 Uiso 1 1 calc R U . . .
H25C H 0.5757 1.0603 0.3223 0.042 Uiso 1 1 calc R U . . .
O1 O 0.12458(15) 0.32991(7) 0.47107(6) 0.0232(2) Uani 1 1 d . . . . .
H1 H 0.0608 0.3682 0.4823 0.035 Uiso 1 1 calc R U . . .
O2 O 0.21224(15) 0.51843(7) 0.45121(7) 0.0270(3) Uani 1 1 d . . . . .
O3 O 0.73679(14) 0.69780(8) 0.42252(6) 0.0240(2) Uani 1 1 d . . . . .
O4 O 0.51234(15) 0.74096(8) 0.25458(6) 0.0258(3) Uani 1 1 d . . . . .
O5 O 0.28298(14) 0.77941(7) 0.30340(6) 0.0216(2) Uani 1 1 d . . . . .
O6 O 0.43808(14) 1.02025(7) 0.47858(6) 0.0220(2) Uani 1 1 d . . . . .
H6 H 0.5175 0.9966 0.4941 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
C1 C3 1.533(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.532(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.542(2) . ?
C3 H3 0.9800 . ?
C4 O1 1.4294(18) . ?
C4 C5 1.535(2) . ?
C4 C8 1.539(2) . ?
C5 C6 1.508(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.349(2) . ?
C6 C9 1.491(2) . ?
C7 C8 1.457(2) . ?
C7 C10 1.497(2) . ?
C8 O2 1.229(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.552(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.521(2) . ?
C11 C20 1.527(2) . ?
C11 H11 0.9800 . ?
C12 O3 1.215(2) . ?
C12 C13 1.519(2) . ?
C13 C19 1.5373(19) . ?
C13 C14 1.540(2) . ?
C13 C18 1.549(2) . ?
C14 C15 1.530(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O5 1.4853(18) . ?
C15 C21 1.511(2) . ?
C15 C16 1.528(2) . ?
C16 C22 1.529(2) . ?
C16 C17 1.531(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.529(2) . ?
C17 C24 1.536(2) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.2062(19) . ?
C19 O5 1.347(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.549(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.549(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O6 1.4453(18) . ?
C24 C25 1.522(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O1 H1 0.8200 . ?
O6 H6 0.8200 . ?

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 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C3 C1 110.89(15) . . ?
C2 C3 C4 112.72(14) . . ?
C1 C3 C4 111.10(13) . . ?
C2 C3 H3 107.3 . . ?
C1 C3 H3 107.3 . . ?
C4 C3 H3 107.3 . . ?
O1 C4 C5 109.01(12) . . ?
O1 C4 C8 109.52(12) . . ?
C5 C4 C8 102.83(13) . . ?
O1 C4 C3 110.14(13) . . ?
C5 C4 C3 115.09(13) . . ?
C8 C4 C3 109.94(13) . . ?
C6 C5 C4 105.54(12) . . ?
C6 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C9 127.38(15) . . ?
C7 C6 C5 112.48(14) . . ?
C9 C6 C5 120.14(13) . . ?
C6 C7 C8 109.14(14) . . ?
C6 C7 C10 130.59(15) . . ?
C8 C7 C10 120.26(14) . . ?
O2 C8 C7 125.88(15) . . ?
O2 C8 C4 124.55(15) . . ?
C7 C8 C4 109.56(13) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C11 111.50(12) . . ?
C7 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C7 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C20 110.18(13) . . ?
C12 C11 C10 107.83(12) . . ?
C20 C11 C10 111.41(14) . . ?
C12 C11 H11 109.1 . . ?
C20 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
O3 C12 C13 120.99(14) . . ?
O3 C12 C11 120.65(14) . . ?
C13 C12 C11 118.29(13) . . ?
C12 C13 C19 111.22(12) . . ?
C12 C13 C14 113.88(12) . . ?
C19 C13 C14 99.03(12) . . ?
C12 C13 C18 113.26(12) . . ?
C19 C13 C18 108.58(12) . . ?
C14 C13 C18 109.88(12) . . ?
C15 C14 C13 100.19(12) . . ?
C15 C14 H14A 111.7 . . ?
C13 C14 H14A 111.7 . . ?
C15 C14 H14B 111.7 . . ?
C13 C14 H14B 111.7 . . ?
H14A C14 H14B 109.5 . . ?
O5 C15 C21 108.06(13) . . ?
O5 C15 C16 108.95(12) . . ?
C21 C15 C16 114.72(14) . . ?
O5 C15 C14 101.72(12) . . ?
C21 C15 C14 114.60(14) . . ?
C16 C15 C14 107.90(13) . . ?
C15 C16 C22 121.56(14) . . ?
C15 C16 C17 111.28(13) . . ?
C22 C16 C17 101.63(13) . . ?
C15 C16 H16 107.2 . . ?
C22 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C18 C17 C16 113.26(13) . . ?
C18 C17 C24 121.37(14) . . ?
C16 C17 C24 102.55(13) . . ?
C18 C17 H17 106.2 . . ?
C16 C17 H17 106.2 . . ?
C24 C17 H17 106.2 . . ?
C17 C18 C13 108.87(12) . . ?
C17 C18 H18A 109.9 . . ?
C13 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C13 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O4 C19 O5 122.75(14) . . ?
O4 C19 C13 127.32(15) . . ?
O5 C19 C13 109.92(13) . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 C23 103.37(13) . . ?
C16 C22 H22A 111.1 . . ?
C23 C22 H22A 111.1 . . ?
C16 C22 H22B 111.1 . . ?
C23 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C24 C23 C22 107.49(13) . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O6 C24 C25 110.38(13) . . ?
O6 C24 C17 110.85(12) . . ?
C25 C24 C17 113.16(14) . . ?
O6 C24 C23 105.28(13) . . ?
C25 C24 C23 114.67(13) . . ?
C17 C24 C23 101.99(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 O1 H1 109.5 . . ?
C19 O5 C15 109.00(11) . . ?
C24 O6 H6 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
C2 C3 C4 O1 173.48(13) . . . . ?
C1 C3 C4 O1 -61.36(17) . . . . ?
C2 C3 C4 C5 -62.81(18) . . . . ?
C1 C3 C4 C5 62.35(18) . . . . ?
C2 C3 C4 C8 52.71(18) . . . . ?
C1 C3 C4 C8 177.87(14) . . . . ?
O1 C4 C5 C6 -122.09(13) . . . . ?
C8 C4 C5 C6 -5.92(15) . . . . ?
C3 C4 C5 C6 113.61(14) . . . . ?
C4 C5 C6 C7 3.53(17) . . . . ?
C4 C5 C6 C9 -176.56(13) . . . . ?
C9 C6 C7 C8 -179.13(15) . . . . ?
C5 C6 C7 C8 0.77(18) . . . . ?
C9 C6 C7 C10 -0.2(3) . . . . ?
C5 C6 C7 C10 179.65(14) . . . . ?
C6 C7 C8 O2 174.41(15) . . . . ?
C10 C7 C8 O2 -4.6(2) . . . . ?
C6 C7 C8 C4 -4.85(17) . . . . ?
C10 C7 C8 C4 176.14(12) . . . . ?
O1 C4 C8 O2 -56.8(2) . . . . ?
C5 C4 C8 O2 -172.61(15) . . . . ?
C3 C4 C8 O2 64.34(19) . . . . ?
O1 C4 C8 C7 122.46(14) . . . . ?
C5 C4 C8 C7 6.66(16) . . . . ?
C3 C4 C8 C7 -116.39(14) . . . . ?
C6 C7 C10 C11 96.55(19) . . . . ?
C8 C7 C10 C11 -84.68(17) . . . . ?
C7 C10 C11 C12 158.02(13) . . . . ?
C7 C10 C11 C20 -80.97(17) . . . . ?
C20 C11 C12 O3 -56.13(19) . . . . ?
C10 C11 C12 O3 65.64(18) . . . . ?
C20 C11 C12 C13 126.79(15) . . . . ?
C10 C11 C12 C13 -111.43(15) . . . . ?
O3 C12 C13 C19 128.31(15) . . . . ?
C11 C12 C13 C19 -54.62(17) . . . . ?
O3 C12 C13 C14 -120.83(15) . . . . ?
C11 C12 C13 C14 56.24(17) . . . . ?
O3 C12 C13 C18 5.7(2) . . . . ?
C11 C12 C13 C18 -177.24(13) . . . . ?
C12 C13 C14 C15 -158.96(12) . . . . ?
C19 C13 C14 C15 -40.84(14) . . . . ?
C18 C13 C14 C15 72.78(14) . . . . ?
C13 C14 C15 O5 42.50(13) . . . . ?
C13 C14 C15 C21 158.81(13) . . . . ?
C13 C14 C15 C16 -72.05(14) . . . . ?
O5 C15 C16 C22 72.21(18) . . . . ?
C21 C15 C16 C22 -49.1(2) . . . . ?
C14 C15 C16 C22 -178.12(14) . . . . ?
O5 C15 C16 C17 -47.34(16) . . . . ?
C21 C15 C16 C17 -168.60(13) . . . . ?
C14 C15 C16 C17 62.34(16) . . . . ?
C15 C16 C17 C18 -48.02(17) . . . . ?
C22 C16 C17 C18 -178.83(13) . . . . ?
C15 C16 C17 C24 179.44(12) . . . . ?
C22 C16 C17 C24 48.63(14) . . . . ?
C16 C17 C18 C13 46.18(17) . . . . ?
C24 C17 C18 C13 168.80(13) . . . . ?
C12 C13 C18 C17 170.49(12) . . . . ?
C19 C13 C18 C17 46.42(16) . . . . ?
C14 C13 C18 C17 -60.90(15) . . . . ?
C12 C13 C19 O4 -34.6(2) . . . . ?
C14 C13 C19 O4 -154.68(16) . . . . ?
C18 C13 C19 O4 90.70(19) . . . . ?
C12 C13 C19 O5 146.33(13) . . . . ?
C14 C13 C19 O5 26.23(15) . . . . ?
C18 C13 C19 O5 -88.40(14) . . . . ?
C15 C16 C22 C23 -161.39(14) . . . . ?
C17 C16 C22 C23 -37.25(15) . . . . ?
C16 C22 C23 C24 12.93(17) . . . . ?
C18 C17 C24 O6 -55.5(2) . . . . ?
C16 C17 C24 O6 72.05(16) . . . . ?
C18 C17 C24 C25 69.12(18) . . . . ?
C16 C17 C24 C25 -163.33(13) . . . . ?
C18 C17 C24 C23 -167.17(14) . . . . ?
C16 C17 C24 C23 -39.61(14) . . . . ?
C22 C23 C24 O6 -99.47(14) . . . . ?
C22 C23 C24 C25 139.02(14) . . . . ?
C22 C23 C24 C17 16.33(16) . . . . ?
O4 C19 O5 C15 -178.57(14) . . . . ?
C13 C19 O5 C15 0.57(16) . . . . ?
C21 C15 O5 C19 -148.56(14) . . . . ?
C16 C15 O5 C19 86.20(15) . . . . ?
C14 C15 O5 C19 -27.57(15) . . . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_zyh_wjc315e2
_database_code_depnum_ccdc_archive 'CCDC 2348447'
loop_
_audit_author_name
_audit_author_address
'Jiang-Chun Wei'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H36 O6, H2 O'
_chemical_formula_sum            'C25 H38 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         450.55
_chemical_absolute_configuration unk

_chemical_melting_point          ?

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

_cell_length_a                   17.7841(6)
_cell_length_b                   40.4402(11)
_cell_length_c                   6.9564(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5003.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8134
_cell_measurement_theta_min      2.7147
_cell_measurement_theta_max      68.1923
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952

_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

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

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            35897
_diffrn_reflns_av_R_equivalents  0.1679
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         68.42
_diffrn_reflns_theta_full        68.42
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7

_refine_special_details          
;
;

_reflns_number_total             9144
_reflns_number_gt                6400
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1940
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_number_reflns         9144
_refine_ls_number_parameters     593
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1836 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.2489(3) 0.50456(11) -0.0202(10) 0.0755(19) Uani d . . . 1 . .
O O2 0.1380(2) 0.53112(11) 0.2402(7) 0.0483(11) Uani d . . . 1 . .
H H69 0.135152 0.523297 0.351821 0.072 Uiso calc U . R 1 . .
O O3 0.4173(3) 0.46058(11) 0.5685(8) 0.0582(14) Uani d . . . 1 . .
O O4 0.2458(2) 0.38617(8) 0.6239(6) 0.0358(9) Uani d . . . 1 . .
O O5 0.3119(2) 0.38611(9) 0.3511(6) 0.0374(9) Uani d . . . 1 . .
O O6 0.0756(2) 0.48625(7) 0.5104(6) 0.0301(8) Uani d . . . 1 . .
H H70 0.050113 0.497178 0.43111 0.045 Uiso calc U . DR 1 . .
O O7 0.5881(2) 0.25247(10) 0.7902(7) 0.0465(11) Uani d . . . 1 . .
O O8 0.7442(2) 0.30244(11) 0.1821(7) 0.0478(11) Uani d . . . 1 . .
O O9 0.5611(2) 0.37100(8) 0.1310(5) 0.0327(9) Uani d . . . 1 . .
O O10 0.6267(2) 0.37285(8) 0.4039(6) 0.0374(9) Uani d . . . 1 . .
O O11 0.4079(2) 0.26409(8) 0.2239(6) 0.0313(8) Uani d . . . 1 . .
H H71 0.420841 0.253014 0.320558 0.047 Uiso calc U . R 1 . .
O O12 0.4707(2) 0.22749(9) 0.5333(6) 0.0326(8) Uani d . . . 1 . .
H H72 0.454981 0.233328 0.642004 0.049 Uiso calc U . R 1 . .
C C1 0.0248(3) 0.43158(12) 0.5868(8) 0.0343(12) Uani d . . . 1 . .
H H31 -0.008927 0.417253 0.510133 0.041 Uiso calc U . R 1 . .
H H1 -0.006462 0.446729 0.664913 0.041 Uiso calc U . R 1 . .
C C2 0.0773(3) 0.45166(11) 0.4521(8) 0.0275(11) Uani d . . . 1 . .
C C3 0.1541(3) 0.43739(11) 0.4965(7) 0.0259(10) Uani d . . . 1 . .
H H6 0.157307 0.416117 0.423722 0.031 Uiso calc U . R 1 . .
C C4 0.2253(3) 0.45652(11) 0.4472(8) 0.0279(11) Uani d . . . 1 . .
H H25 0.222344 0.47907 0.502078 0.034 Uiso calc U . R 1 . .
H H24 0.230099 0.458526 0.305908 0.034 Uiso calc U . R 1 . .
C C5 0.2954(3) 0.43826(12) 0.5299(8) 0.0317(12) Uani d . . . 1 . .
C C6 0.3683(3) 0.45226(13) 0.4549(10) 0.0414(15) Uani d . . . 1 . .
C C7 0.3813(3) 0.45684(13) 0.2422(10) 0.0402(14) Uani d . . . 1 . .
H H20 0.335871 0.448969 0.170994 0.048 Uiso calc U . R 1 . .
C C8 0.3934(3) 0.49390(13) 0.1977(11) 0.0436(15) Uani d . . . 1 . .
H H7 0.438761 0.501449 0.267742 0.052 Uiso calc U . R 1 . .
H H19 0.403887 0.496226 0.058566 0.052 Uiso calc U . R 1 . .
C C9 0.3294(3) 0.51646(12) 0.2484(10) 0.0371(14) Uani d . . . 1 . .
C C10 0.2627(3) 0.52007(13) 0.1261(11) 0.0455(16) Uani d . . . 1 . .
C C11 0.2102(3) 0.54579(13) 0.2130(12) 0.0441(16) Uani d . . . 1 . .
C C12 0.1992(4) 0.57414(14) 0.0618(12) 0.0554(19) Uani d . . . 1 . .
H H16 0.174677 0.56432 -0.054263 0.066 Uiso calc U . R 1 . .
C C13 0.2729(5) 0.58927(19) -0.0011(13) 0.069(2) Uani d . . . 1 . .
H H2 0.263653 0.605336 -0.103823 0.104 Uiso calc U . R 1 . .
H H17 0.306421 0.571841 -0.048554 0.104 Uiso calc U . R 1 . .
H H18 0.296542 0.600443 0.108415 0.104 Uiso calc U . R 1 . .
O O13 0.3889(2) 0.23268(11) 0.8628(6) 0.0477(11) Uani d . . . 1 . .
H H73 0.385409 0.242366 0.980761 0.071 Uiso d U . R 1 . .
H H74 0.360309 0.215666 0.877062 0.071 Uiso d U . R 1 . .
C C14 0.0564(3) 0.44905(13) 0.2412(8) 0.0308(11) Uani d . . . 1 . .
H H4 0.007066 0.459259 0.2204 0.046 Uiso calc U . R 1 . .
H H3 0.054345 0.425711 0.203747 0.046 Uiso calc U . R 1 . .
H H5 0.094195 0.460504 0.163341 0.046 Uiso calc U . R 1 . .
O O14 0.0709(3) 0.51246(11) -0.1064(7) 0.0502(11) Uani d . . . 1 . .
H H76 0.084548 0.500385 -0.200221 0.075 Uiso d U . R 1 . .
H H75 0.093648 0.51168 0.003979 0.075 Uiso d U . R 1 . .
C C15 0.1512(3) 0.42796(12) 0.7079(8) 0.0313(12) Uani d . . . 1 . .
H H34 0.14627 0.44893 0.783014 0.038 Uiso calc U . R 1 . .
C C16 0.2242(4) 0.41157(13) 0.7699(8) 0.0387(14) Uani d . . . 1 . .
C C17 0.2878(3) 0.43615(14) 0.7495(9) 0.0404(14) Uani d . . . 1 . .
H H26 0.334542 0.427883 0.809903 0.049 Uiso calc U . R 1 . .
H H27 0.274489 0.45784 0.805968 0.049 Uiso calc U . R 1 . .
C C18 0.3228(3) 0.53612(12) 0.4026(10) 0.0376(13) Uani d . . . 1 . .
C C19 0.3765(4) 0.54100(16) 0.5630(11) 0.0529(17) Uani d . . . 1 . .
H H9 0.423838 0.529661 0.533485 0.079 Uiso calc U . R 1 . .
H H8 0.355157 0.531876 0.681568 0.079 Uiso calc U . R 1 . .
H H10 0.386109 0.564681 0.580111 0.079 Uiso calc U . R 1 . .
C C20 0.2485(3) 0.55467(14) 0.4012(11) 0.0461(16) Uani d . . . 1 . .
H H12 0.21698 0.547875 0.511744 0.055 Uiso calc U . R 1 . .
H H11 0.257192 0.57881 0.408948 0.055 Uiso calc U . R 1 . .
C C21 0.1452(6) 0.60034(19) 0.1457(17) 0.091(4) Uani d . . . 1 . .
H H15 0.169242 0.611339 0.255108 0.136 Uiso calc U . R 1 . .
H H14 0.098787 0.589546 0.188547 0.136 Uiso calc U . R 1 . .
H H13 0.13327 0.616745 0.046591 0.136 Uiso calc U . R 1 . .
C C22 0.4495(3) 0.43682(15) 0.1754(13) 0.054(2) Uani d . . . 1 . .
H H22 0.494749 0.444867 0.240941 0.082 Uiso calc U . R 1 . .
H H21 0.455704 0.439358 0.036162 0.082 Uiso calc U . R 1 . .
H H23 0.441833 0.413421 0.206249 0.082 Uiso calc U . R 1 . .
C C23 0.2875(3) 0.40121(12) 0.4844(8) 0.0314(12) Uani d . . . 1 . .
C C24 0.2189(4) 0.39312(18) 0.9593(9) 0.057(2) Uani d . . . 1 . .
H H30 0.181892 0.375288 0.947911 0.086 Uiso calc U . R 1 . .
H H29 0.203353 0.408441 1.060917 0.086 Uiso calc U . R 1 . .
H H28 0.268152 0.383729 0.991322 0.086 Uiso calc U . R 1 . .
C C25 0.0755(3) 0.41018(13) 0.7192(9) 0.0382(13) Uani d . . . 1 . .
H H32 0.056137 0.40981 0.852617 0.046 Uiso calc U . R 1 . .
H H33 0.079428 0.387216 0.670959 0.046 Uiso calc U . R 1 . .
C C26 0.3964(3) 0.34009(12) 0.0096(8) 0.0355(12) Uani d . . . 1 . .
H H58 0.380279 0.340634 -0.126644 0.043 Uiso calc U . R 1 . .
H H35 0.392787 0.362642 0.064195 0.043 Uiso calc U . R 1 . .
C C27 0.4759(3) 0.32621(12) 0.0296(7) 0.0321(12) Uani d . . . 1 . .
H H52 0.477692 0.305228 -0.046296 0.038 Uiso calc U . R 1 . .
C C28 0.4777(3) 0.31662(11) 0.2414(7) 0.0254(10) Uani d . . . 1 . .
H H59 0.475165 0.337755 0.315699 0.03 Uiso calc U . R 1 . .
C C29 0.5510(3) 0.29999(10) 0.2986(8) 0.0253(10) Uani d . . . 1 . .
H H45 0.55274 0.277331 0.244984 0.03 Uiso calc U . R 1 . .
H H46 0.554049 0.298371 0.440428 0.03 Uiso calc U . R 1 . .
C C30 0.6191(3) 0.32065(11) 0.2205(8) 0.0302(11) Uani d . . . 1 . .
C C31 0.6931(3) 0.30868(12) 0.2970(9) 0.0336(12) Uani d . . . 1 . .
C C32 0.7060(3) 0.30361(12) 0.5115(9) 0.0325(12) Uani d . . . 1 . .
H H60 0.659126 0.309607 0.58288 0.039 Uiso calc U . R 1 . .
C C33 0.7249(3) 0.26686(13) 0.5496(9) 0.0376(13) Uani d . . . 1 . .
H H41 0.769125 0.260618 0.471304 0.045 Uiso calc U . R 1 . .
H H61 0.738677 0.264195 0.686562 0.045 Uiso calc U . R 1 . .
C C34 0.6611(3) 0.24363(11) 0.5036(8) 0.0311(11) Uani d . . . 1 . .
C C35 0.5975(3) 0.23870(11) 0.6367(8) 0.0300(11) Uani d . . . 1 . .
C C36 0.5433(3) 0.21301(11) 0.5521(7) 0.0276(11) Uani d . . . 1 . .
C C37 0.5408(3) 0.18286(12) 0.6885(9) 0.0387(13) Uani d . . . 1 . .
H H66 0.52461 0.191095 0.817558 0.046 Uiso calc U . R 1 . .
C C38 0.4828(4) 0.15796(14) 0.6229(13) 0.0565(19) Uani d . . . 1 . .
H H64 0.495937 0.149971 0.494191 0.085 Uiso calc U . R 1 . .
H H36 0.433192 0.168449 0.619308 0.085 Uiso calc U . R 1 . .
H H65 0.481839 0.139295 0.712762 0.085 Uiso calc U . R 1 . .
C C39 0.6183(4) 0.16710(15) 0.7132(13) 0.0572(19) Uani d . . . 1 . .
H H37 0.614458 0.14805 0.799691 0.086 Uiso calc U . R 1 . .
H H67 0.653122 0.183363 0.767902 0.086 Uiso calc U . R 1 . .
H H68 0.637119 0.159779 0.587753 0.086 Uiso calc U . R 1 . .
C C40 0.5768(3) 0.20633(12) 0.3525(8) 0.0329(12) Uani d . . . 1 . .
H H62 0.584323 0.182321 0.332391 0.039 Uiso calc U . R 1 . .
H H63 0.543152 0.214854 0.250503 0.039 Uiso calc U . R 1 . .
C C41 0.6512(3) 0.22437(12) 0.3502(8) 0.0317(12) Uani d . . . 1 . .
C C42 0.7016(4) 0.22002(16) 0.1797(10) 0.0449(15) Uani d . . . 1 . .
H H39 0.750013 0.230817 0.204582 0.067 Uiso calc U . R 1 . .
H H38 0.678122 0.23002 0.066294 0.067 Uiso calc U . R 1 . .
H H40 0.70981 0.196391 0.156528 0.067 Uiso calc U . R 1 . .
C C43 0.7703(4) 0.32540(16) 0.5808(12) 0.0515(17) Uani d . . . 1 . .
H H43 0.816715 0.319144 0.514155 0.077 Uiso calc U . R 1 . .
H H44 0.776971 0.322485 0.719637 0.077 Uiso calc U . R 1 . .
H H42 0.758633 0.348609 0.553319 0.077 Uiso calc U . R 1 . .
C C44 0.5457(3) 0.34575(12) -0.0211(8) 0.0348(12) Uani d . . . 1 . .
C C45 0.6144(3) 0.32346(13) 0.0015(8) 0.0355(12) Uani d . . . 1 . .
H H47 0.660131 0.333817 -0.053011 0.043 Uiso calc U . R 1 . .
H H48 0.606415 0.301612 -0.059414 0.043 Uiso calc U . R 1 . .
C C46 0.5398(4) 0.36493(16) -0.2093(9) 0.0485(16) Uani d . . . 1 . .
H H51 0.498286 0.380779 -0.200945 0.073 Uiso calc U . R 1 . .
H H50 0.530514 0.349499 -0.315266 0.073 Uiso calc U . R 1 . .
H H49 0.586965 0.376841 -0.232614 0.073 Uiso calc U . R 1 . .
C C47 0.6049(3) 0.35721(11) 0.2695(8) 0.0310(12) Uani d . . . 1 . .
C C48 0.3490(3) 0.31516(13) 0.1270(9) 0.0359(13) Uani d . . . 1 . .
H H57 0.327198 0.298192 0.040927 0.043 Uiso calc U . R 1 . .
H H53 0.307448 0.326721 0.193593 0.043 Uiso calc U . R 1 . .
C C49 0.4023(3) 0.29869(11) 0.2761(8) 0.0255(10) Uani d . . . 1 . .
C C50 0.3741(3) 0.30232(12) 0.4797(8) 0.0320(11) Uani d . . . 1 . .
H H56 0.324929 0.291574 0.491656 0.048 Uiso calc U . R 1 . .
H H54 0.369269 0.325846 0.511154 0.048 Uiso calc U . R 1 . .
H H55 0.409771 0.291903 0.568309 0.048 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.220(9) ?
O2 C11 . 1.427(7) ?
O2 H69 . 0.84 ?
O3 C6 . 1.224(7) ?
O4 C23 . 1.365(7) ?
O4 C16 . 1.495(6) ?
O5 C23 . 1.192(7) ?
O6 C2 . 1.457(5) ?
O6 H70 . 0.84 ?
O7 C35 . 1.216(7) ?
O8 C31 . 1.236(7) ?
O9 C47 . 1.358(7) ?
O9 C44 . 1.496(6) ?
O10 C47 . 1.194(7) ?
O11 C49 . 1.449(5) ?
O11 H71 . 0.84 ?
O12 C36 . 1.425(6) ?
O12 H72 . 0.84 ?
C1 C2 . 1.552(7) ?
C1 C25 . 1.553(8) ?
C1 H31 . 0.99 ?
C1 H1 . 0.99 ?
C2 C3 . 1.515(7) ?
C2 C14 . 1.517(7) ?
C3 C15 . 1.520(7) ?
C3 C4 . 1.523(7) ?
C3 H6 . 1.0 ?
C4 C5 . 1.559(7) ?
C4 H25 . 0.99 ?
C4 H24 . 0.99 ?
C5 C6 . 1.507(9) ?
C5 C17 . 1.536(8) ?
C5 C23 . 1.538(7) ?
C6 C7 . 1.509(10) ?
C7 C22 . 1.531(8) ?
C7 C8 . 1.545(8) ?
C7 H20 . 1.0 ?
C8 C9 . 1.501(7) ?
C8 H7 . 0.99 ?
C8 H19 . 0.99 ?
C9 C18 . 1.340(8) ?
C9 C10 . 1.467(9) ?
C10 C11 . 1.523(8) ?
C11 C20 . 1.519(10) ?
C11 C12 . 1.568(9) ?
C12 C13 . 1.511(10) ?
C12 C21 . 1.545(10) ?
C12 H16 . 1.0 ?
C13 H2 . 0.98 ?
C13 H17 . 0.98 ?
C13 H18 . 0.98 ?
O13 H73 . 0.9113 ?
O13 H74 . 0.8613 ?
C14 H4 . 0.98 ?
C14 H3 . 0.98 ?
C14 H5 . 0.98 ?
O14 H76 . 0.8503 ?
O14 H75 . 0.8686 ?
C15 C16 . 1.520(7) ?
C15 C25 . 1.527(8) ?
C15 H34 . 1.0 ?
C16 C17 . 1.512(9) ?
C16 C24 . 1.517(8) ?
C17 H26 . 0.99 ?
C17 H27 . 0.99 ?
C18 C19 . 1.483(9) ?
C18 C20 . 1.519(8) ?
C19 H9 . 0.98 ?
C19 H8 . 0.98 ?
C19 H10 . 0.98 ?
C20 H12 . 0.99 ?
C20 H11 . 0.99 ?
C21 H15 . 0.98 ?
C21 H14 . 0.98 ?
C21 H13 . 0.98 ?
C22 H22 . 0.98 ?
C22 H21 . 0.98 ?
C22 H23 . 0.98 ?
C24 H30 . 0.98 ?
C24 H29 . 0.98 ?
C24 H28 . 0.98 ?
C25 H32 . 0.99 ?
C25 H33 . 0.99 ?
C26 C27 . 1.528(8) ?
C26 C48 . 1.547(8) ?
C26 H58 . 0.99 ?
C26 H35 . 0.99 ?
C27 C44 . 1.514(8) ?
C27 C28 . 1.524(7) ?
C27 H52 . 1.0 ?
C28 C29 . 1.520(7) ?
C28 C49 . 1.543(7) ?
C28 H59 . 1.0 ?
C29 C30 . 1.569(7) ?
C29 H45 . 0.99 ?
C29 H46 . 0.99 ?
C30 C31 . 1.500(8) ?
C30 C45 . 1.530(8) ?
C30 C47 . 1.538(6) ?
C31 C32 . 1.523(9) ?
C32 C43 . 1.522(7) ?
C32 C33 . 1.547(7) ?
C32 H60 . 1.0 ?
C33 C34 . 1.507(8) ?
C33 H41 . 0.99 ?
C33 H61 . 0.99 ?
C34 C41 . 1.333(8) ?
C34 C35 . 1.474(7) ?
C35 C36 . 1.534(7) ?
C36 C40 . 1.535(7) ?
C36 C37 . 1.545(7) ?
C37 C38 . 1.511(9) ?
C37 C39 . 1.529(9) ?
C37 H66 . 1.0 ?
C38 H64 . 0.98 ?
C38 H36 . 0.98 ?
C38 H65 . 0.98 ?
C39 H37 . 0.98 ?
C39 H67 . 0.98 ?
C39 H68 . 0.98 ?
C40 C41 . 1.512(8) ?
C40 H62 . 0.99 ?
C40 H63 . 0.99 ?
C41 C42 . 1.497(7) ?
C42 H39 . 0.98 ?
C42 H38 . 0.98 ?
C42 H40 . 0.98 ?
C43 H43 . 0.98 ?
C43 H44 . 0.98 ?
C43 H42 . 0.98 ?
C44 C46 . 1.526(8) ?
C44 C45 . 1.526(8) ?
C45 H47 . 0.99 ?
C45 H48 . 0.99 ?
C46 H51 . 0.98 ?
C46 H50 . 0.98 ?
C46 H49 . 0.98 ?
C48 C49 . 1.554(7) ?
C48 H57 . 0.99 ?
C48 H53 . 0.99 ?
C49 C50 . 1.510(7) ?
C50 H56 . 0.98 ?
C50 H54 . 0.98 ?
C50 H55 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 O2 H69 . . 109.5 ?
C23 O4 C16 . . 108.4(4) ?
C2 O6 H70 . . 109.5 ?
C47 O9 C44 . . 109.0(4) ?
C49 O11 H71 . . 109.5 ?
C36 O12 H72 . . 109.5 ?
C2 C1 C25 . . 107.5(4) ?
C2 C1 H31 . . 110.2 ?
C25 C1 H31 . . 110.2 ?
C2 C1 H1 . . 110.2 ?
C25 C1 H1 . . 110.2 ?
H31 C1 H1 . . 108.5 ?
O6 C2 C3 . . 109.1(4) ?
O6 C2 C14 . . 109.3(4) ?
C3 C2 C14 . . 113.1(4) ?
O6 C2 C1 . . 108.8(4) ?
C3 C2 C1 . . 102.7(4) ?
C14 C2 C1 . . 113.6(5) ?
C2 C3 C15 . . 105.2(4) ?
C2 C3 C4 . . 120.7(4) ?
C15 C3 C4 . . 112.0(4) ?
C2 C3 H6 . . 106.0 ?
C15 C3 H6 . . 106.0 ?
C4 C3 H6 . . 106.0 ?
C3 C4 C5 . . 110.0(4) ?
C3 C4 H25 . . 109.7 ?
C5 C4 H25 . . 109.7 ?
C3 C4 H24 . . 109.7 ?
C5 C4 H24 . . 109.7 ?
H25 C4 H24 . . 108.2 ?
C6 C5 C17 . . 116.2(5) ?
C6 C5 C23 . . 111.9(4) ?
C17 C5 C23 . . 98.2(5) ?
C6 C5 C4 . . 112.4(5) ?
C17 C5 C4 . . 108.8(4) ?
C23 C5 C4 . . 108.2(4) ?
O3 C6 C5 . . 119.4(7) ?
O3 C6 C7 . . 119.3(6) ?
C5 C6 C7 . . 121.2(5) ?
C6 C7 C22 . . 110.8(6) ?
C6 C7 C8 . . 109.7(5) ?
C22 C7 C8 . . 110.0(5) ?
C6 C7 H20 . . 108.8 ?
C22 C7 H20 . . 108.8 ?
C8 C7 H20 . . 108.8 ?
C9 C8 C7 . . 115.9(5) ?
C9 C8 H7 . . 108.3 ?
C7 C8 H7 . . 108.3 ?
C9 C8 H19 . . 108.3 ?
C7 C8 H19 . . 108.3 ?
H7 C8 H19 . . 107.4 ?
C18 C9 C10 . . 109.5(5) ?
C18 C9 C8 . . 128.0(6) ?
C10 C9 C8 . . 122.5(6) ?
O1 C10 C9 . . 126.5(6) ?
O1 C10 C11 . . 123.9(6) ?
C9 C10 C11 . . 109.5(6) ?
O2 C11 C20 . . 112.8(6) ?
O2 C11 C10 . . 108.7(5) ?
C20 C11 C10 . . 103.2(5) ?
O2 C11 C12 . . 106.3(5) ?
C20 C11 C12 . . 117.5(5) ?
C10 C11 C12 . . 108.0(6) ?
C13 C12 C21 . . 111.8(6) ?
C13 C12 C11 . . 112.5(6) ?
C21 C12 C11 . . 109.0(6) ?
C13 C12 H16 . . 107.8 ?
C21 C12 H16 . . 107.8 ?
C11 C12 H16 . . 107.8 ?
C12 C13 H2 . . 109.5 ?
C12 C13 H17 . . 109.5 ?
H2 C13 H17 . . 109.5 ?
C12 C13 H18 . . 109.5 ?
H2 C13 H18 . . 109.5 ?
H17 C13 H18 . . 109.5 ?
H73 O13 H74 . . 101.5 ?
C2 C14 H4 . . 109.5 ?
C2 C14 H3 . . 109.5 ?
H4 C14 H3 . . 109.5 ?
C2 C14 H5 . . 109.5 ?
H4 C14 H5 . . 109.5 ?
H3 C14 H5 . . 109.5 ?
H76 O14 H75 . . 121.7 ?
C3 C15 C16 . . 110.8(4) ?
C3 C15 C25 . . 101.5(4) ?
C16 C15 C25 . . 122.2(4) ?
C3 C15 H34 . . 107.2 ?
C16 C15 H34 . . 107.2 ?
C25 C15 H34 . . 107.2 ?
O4 C16 C17 . . 101.3(4) ?
O4 C16 C24 . . 105.5(4) ?
C17 C16 C24 . . 116.8(6) ?
O4 C16 C15 . . 109.0(4) ?
C17 C16 C15 . . 109.0(4) ?
C24 C16 C15 . . 114.1(5) ?
C16 C17 C5 . . 101.3(4) ?
C16 C17 H26 . . 111.5 ?
C5 C17 H26 . . 111.5 ?
C16 C17 H27 . . 111.5 ?
C5 C17 H27 . . 111.5 ?
H26 C17 H27 . . 109.3 ?
C9 C18 C19 . . 128.6(5) ?
C9 C18 C20 . . 111.4(5) ?
C19 C18 C20 . . 120.0(5) ?
C18 C19 H9 . . 109.5 ?
C18 C19 H8 . . 109.5 ?
H9 C19 H8 . . 109.5 ?
C18 C19 H10 . . 109.5 ?
H9 C19 H10 . . 109.5 ?
H8 C19 H10 . . 109.5 ?
C11 C20 C18 . . 106.2(5) ?
C11 C20 H12 . . 110.5 ?
C18 C20 H12 . . 110.5 ?
C11 C20 H11 . . 110.5 ?
C18 C20 H11 . . 110.5 ?
H12 C20 H11 . . 108.7 ?
C12 C21 H15 . . 109.5 ?
C12 C21 H14 . . 109.5 ?
H15 C21 H14 . . 109.5 ?
C12 C21 H13 . . 109.5 ?
H15 C21 H13 . . 109.5 ?
H14 C21 H13 . . 109.5 ?
C7 C22 H22 . . 109.5 ?
C7 C22 H21 . . 109.5 ?
H22 C22 H21 . . 109.5 ?
C7 C22 H23 . . 109.5 ?
H22 C22 H23 . . 109.5 ?
H21 C22 H23 . . 109.5 ?
O5 C23 O4 . . 121.5(5) ?
O5 C23 C5 . . 128.8(5) ?
O4 C23 C5 . . 109.7(4) ?
C16 C24 H30 . . 109.5 ?
C16 C24 H29 . . 109.5 ?
H30 C24 H29 . . 109.5 ?
C16 C24 H28 . . 109.5 ?
H30 C24 H28 . . 109.5 ?
H29 C24 H28 . . 109.5 ?
C15 C25 C1 . . 102.6(4) ?
C15 C25 H32 . . 111.2 ?
C1 C25 H32 . . 111.2 ?
C15 C25 H33 . . 111.2 ?
C1 C25 H33 . . 111.2 ?
H32 C25 H33 . . 109.2 ?
C27 C26 C48 . . 102.5(4) ?
C27 C26 H58 . . 111.3 ?
C48 C26 H58 . . 111.3 ?
C27 C26 H35 . . 111.3 ?
C48 C26 H35 . . 111.3 ?
H58 C26 H35 . . 109.2 ?
C44 C27 C28 . . 109.9(5) ?
C44 C27 C26 . . 123.1(4) ?
C28 C27 C26 . . 101.6(4) ?
C44 C27 H52 . . 107.1 ?
C28 C27 H52 . . 107.1 ?
C26 C27 H52 . . 107.1 ?
C29 C28 C27 . . 112.6(4) ?
C29 C28 C49 . . 119.7(4) ?
C27 C28 C49 . . 104.6(4) ?
C29 C28 H59 . . 106.3 ?
C27 C28 H59 . . 106.3 ?
C49 C28 H59 . . 106.3 ?
C28 C29 C30 . . 109.6(4) ?
C28 C29 H45 . . 109.7 ?
C30 C29 H45 . . 109.7 ?
C28 C29 H46 . . 109.7 ?
C30 C29 H46 . . 109.7 ?
H45 C29 H46 . . 108.2 ?
C31 C30 C45 . . 115.2(5) ?
C31 C30 C47 . . 112.1(5) ?
C45 C30 C47 . . 98.1(4) ?
C31 C30 C29 . . 112.5(4) ?
C45 C30 C29 . . 110.0(5) ?
C47 C30 C29 . . 107.9(4) ?
O8 C31 C30 . . 118.8(6) ?
O8 C31 C32 . . 119.7(5) ?
C30 C31 C32 . . 121.5(5) ?
C43 C32 C31 . . 110.2(5) ?
C43 C32 C33 . . 109.8(5) ?
C31 C32 C33 . . 109.2(5) ?
C43 C32 H60 . . 109.2 ?
C31 C32 H60 . . 109.2 ?
C33 C32 H60 . . 109.2 ?
C34 C33 C32 . . 113.5(4) ?
C34 C33 H41 . . 108.9 ?
C32 C33 H41 . . 108.9 ?
C34 C33 H61 . . 108.9 ?
C32 C33 H61 . . 108.9 ?
H41 C33 H61 . . 107.7 ?
C41 C34 C35 . . 108.9(5) ?
C41 C34 C33 . . 129.2(5) ?
C35 C34 C33 . . 121.9(5) ?
O7 C35 C34 . . 126.5(5) ?
O7 C35 C36 . . 124.1(5) ?
C34 C35 C36 . . 109.4(4) ?
O12 C36 C35 . . 109.1(4) ?
O12 C36 C40 . . 109.9(4) ?
C35 C36 C40 . . 102.9(4) ?
O12 C36 C37 . . 110.7(4) ?
C35 C36 C37 . . 108.5(4) ?
C40 C36 C37 . . 115.3(4) ?
C38 C37 C39 . . 111.8(5) ?
C38 C37 C36 . . 111.2(5) ?
C39 C37 C36 . . 111.8(5) ?
C38 C37 H66 . . 107.3 ?
C39 C37 H66 . . 107.3 ?
C36 C37 H66 . . 107.3 ?
C37 C38 H64 . . 109.5 ?
C37 C38 H36 . . 109.5 ?
H64 C38 H36 . . 109.5 ?
C37 C38 H65 . . 109.5 ?
H64 C38 H65 . . 109.5 ?
H36 C38 H65 . . 109.5 ?
C37 C39 H37 . . 109.5 ?
C37 C39 H67 . . 109.5 ?
H37 C39 H67 . . 109.5 ?
C37 C39 H68 . . 109.5 ?
H37 C39 H68 . . 109.5 ?
H67 C39 H68 . . 109.5 ?
C41 C40 C36 . . 105.3(4) ?
C41 C40 H62 . . 110.7 ?
C36 C40 H62 . . 110.7 ?
C41 C40 H63 . . 110.7 ?
C36 C40 H63 . . 110.7 ?
H62 C40 H63 . . 108.8 ?
C34 C41 C42 . . 128.6(5) ?
C34 C41 C40 . . 112.8(5) ?
C42 C41 C40 . . 118.5(5) ?
C41 C42 H39 . . 109.5 ?
C41 C42 H38 . . 109.5 ?
H39 C42 H38 . . 109.5 ?
C41 C42 H40 . . 109.5 ?
H39 C42 H40 . . 109.5 ?
H38 C42 H40 . . 109.5 ?
C32 C43 H43 . . 109.5 ?
C32 C43 H44 . . 109.5 ?
H43 C43 H44 . . 109.5 ?
C32 C43 H42 . . 109.5 ?
H43 C43 H42 . . 109.5 ?
H44 C43 H42 . . 109.5 ?
O9 C44 C27 . . 110.0(4) ?
O9 C44 C46 . . 105.8(4) ?
C27 C44 C46 . . 114.1(5) ?
O9 C44 C45 . . 100.6(4) ?
C27 C44 C45 . . 109.0(4) ?
C46 C44 C45 . . 116.3(5) ?
C44 C45 C30 . . 100.9(4) ?
C44 C45 H47 . . 111.6 ?
C30 C45 H47 . . 111.6 ?
C44 C45 H48 . . 111.6 ?
C30 C45 H48 . . 111.6 ?
H47 C45 H48 . . 109.4 ?
C44 C46 H51 . . 109.5 ?
C44 C46 H50 . . 109.5 ?
H51 C46 H50 . . 109.5 ?
C44 C46 H49 . . 109.5 ?
H51 C46 H49 . . 109.5 ?
H50 C46 H49 . . 109.5 ?
O10 C47 O9 . . 121.6(4) ?
O10 C47 C30 . . 129.0(5) ?
O9 C47 C30 . . 109.4(5) ?
C26 C48 C49 . . 107.5(4) ?
C26 C48 H57 . . 110.2 ?
C49 C48 H57 . . 110.2 ?
C26 C48 H53 . . 110.2 ?
C49 C48 H53 . . 110.2 ?
H57 C48 H53 . . 108.5 ?
O11 C49 C50 . . 110.6(4) ?
O11 C49 C28 . . 110.8(4) ?
C50 C49 C28 . . 112.9(4) ?
O11 C49 C48 . . 106.8(4) ?
C50 C49 C48 . . 112.4(4) ?
C28 C49 C48 . . 102.9(4) ?
C49 C50 H56 . . 109.5 ?
C49 C50 H54 . . 109.5 ?
H56 C50 H54 . . 109.5 ?
C49 C50 H55 . . 109.5 ?
H56 C50 H55 . . 109.5 ?
H54 C50 H55 . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C25 C1 C2 O6 . . . . -108.4(5) ?
C25 C1 C2 C3 . . . . 7.1(5) ?
C25 C1 C2 C14 . . . . 129.6(5) ?
O6 C2 C3 C15 . . . . 82.7(5) ?
C14 C2 C3 C15 . . . . -155.3(4) ?
C1 C2 C3 C15 . . . . -32.5(5) ?
O6 C2 C3 C4 . . . . -45.0(6) ?
C14 C2 C3 C4 . . . . 77.0(6) ?
C1 C2 C3 C4 . . . . -160.2(4) ?
C2 C3 C4 C5 . . . . 173.2(4) ?
C15 C3 C4 C5 . . . . 48.6(5) ?
C3 C4 C5 C6 . . . . 169.1(4) ?
C3 C4 C5 C17 . . . . -60.6(5) ?
C3 C4 C5 C23 . . . . 45.0(6) ?
C17 C5 C6 O3 . . . . 1.2(7) ?
C23 C5 C6 O3 . . . . -110.5(6) ?
C4 C5 C6 O3 . . . . 127.5(5) ?
C17 C5 C6 C7 . . . . -177.6(4) ?
C23 C5 C6 C7 . . . . 70.7(6) ?
C4 C5 C6 C7 . . . . -51.3(6) ?
O3 C6 C7 C22 . . . . 60.9(6) ?
C5 C6 C7 C22 . . . . -120.3(5) ?
O3 C6 C7 C8 . . . . -60.7(7) ?
C5 C6 C7 C8 . . . . 118.1(5) ?
C6 C7 C8 C9 . . . . -60.3(7) ?
C22 C7 C8 C9 . . . . 177.6(6) ?
C7 C8 C9 C18 . . . . 100.9(7) ?
C7 C8 C9 C10 . . . . -79.7(8) ?
C18 C9 C10 O1 . . . . -176.1(7) ?
C8 C9 C10 O1 . . . . 4.4(11) ?
C18 C9 C10 C11 . . . . 1.9(7) ?
C8 C9 C10 C11 . . . . -177.5(5) ?
O1 C10 C11 O2 . . . . 53.8(9) ?
C9 C10 C11 O2 . . . . -124.2(6) ?
O1 C10 C11 C20 . . . . 173.8(7) ?
C9 C10 C11 C20 . . . . -4.3(7) ?
O1 C10 C11 C12 . . . . -61.1(8) ?
C9 C10 C11 C12 . . . . 120.8(6) ?
O2 C11 C12 C13 . . . . -172.7(6) ?
C20 C11 C12 C13 . . . . 59.9(8) ?
C10 C11 C12 C13 . . . . -56.2(8) ?
O2 C11 C12 C21 . . . . 62.7(8) ?
C20 C11 C12 C21 . . . . -64.7(8) ?
C10 C11 C12 C21 . . . . 179.2(7) ?
C2 C3 C15 C16 . . . . 177.2(4) ?
C4 C3 C15 C16 . . . . -50.0(5) ?
C2 C3 C15 C25 . . . . 46.1(4) ?
C4 C3 C15 C25 . . . . 178.9(4) ?
C23 O4 C16 C17 . . . . -27.0(5) ?
C23 O4 C16 C24 . . . . -149.2(5) ?
C23 O4 C16 C15 . . . . 87.8(5) ?
C3 C15 C16 O4 . . . . -46.4(6) ?
C25 C15 C16 O4 . . . . 72.9(6) ?
C3 C15 C16 C17 . . . . 63.3(5) ?
C25 C15 C16 C17 . . . . -177.4(5) ?
C3 C15 C16 C24 . . . . -164.1(5) ?
C25 C15 C16 C24 . . . . -44.8(7) ?
O4 C16 C17 C5 . . . . 43.4(5) ?
C24 C16 C17 C5 . . . . 157.4(5) ?
C15 C16 C17 C5 . . . . -71.5(5) ?
C6 C5 C17 C16 . . . . -161.8(4) ?
C23 C5 C17 C16 . . . . -42.3(5) ?
C4 C5 C17 C16 . . . . 70.1(5) ?
C10 C9 C18 C19 . . . . -179.1(6) ?
C8 C9 C18 C19 . . . . 0.3(11) ?
C10 C9 C18 C20 . . . . 1.4(7) ?
C8 C9 C18 C20 . . . . -179.2(6) ?
O2 C11 C20 C18 . . . . 122.0(5) ?
C10 C11 C20 C18 . . . . 4.8(6) ?
C12 C11 C20 C18 . . . . -113.9(6) ?
C9 C18 C20 C11 . . . . -4.1(7) ?
C19 C18 C20 C11 . . . . 176.3(6) ?
C16 O4 C23 O5 . . . . 179.8(5) ?
C16 O4 C23 C5 . . . . -0.6(6) ?
C6 C5 C23 O5 . . . . -30.5(8) ?
C17 C5 C23 O5 . . . . -153.2(6) ?
C4 C5 C23 O5 . . . . 93.9(7) ?
C6 C5 C23 O4 . . . . 149.9(5) ?
C17 C5 C23 O4 . . . . 27.3(5) ?
C4 C5 C23 O4 . . . . -85.7(5) ?
C3 C15 C25 C1 . . . . -39.6(5) ?
C16 C15 C25 C1 . . . . -163.2(5) ?
C2 C1 C25 C15 . . . . 20.3(5) ?
C48 C26 C27 C44 . . . . -165.5(5) ?
C48 C26 C27 C28 . . . . -42.2(5) ?
C44 C27 C28 C29 . . . . -51.3(5) ?
C26 C27 C28 C29 . . . . 176.8(4) ?
C44 C27 C28 C49 . . . . 177.1(4) ?
C26 C27 C28 C49 . . . . 45.2(4) ?
C27 C28 C29 C30 . . . . 47.9(5) ?
C49 C28 C29 C30 . . . . 171.4(4) ?
C28 C29 C30 C31 . . . . 171.1(4) ?
C28 C29 C30 C45 . . . . -59.0(5) ?
C28 C29 C30 C47 . . . . 46.9(6) ?
C45 C30 C31 O8 . . . . 0.8(7) ?
C47 C30 C31 O8 . . . . -110.1(6) ?
C29 C30 C31 O8 . . . . 128.0(5) ?
C45 C30 C31 C32 . . . . -178.2(4) ?
C47 C30 C31 C32 . . . . 70.8(6) ?
C29 C30 C31 C32 . . . . -51.0(6) ?
O8 C31 C32 C43 . . . . 60.6(6) ?
C30 C31 C32 C43 . . . . -120.4(5) ?
O8 C31 C32 C33 . . . . -60.1(6) ?
C30 C31 C32 C33 . . . . 118.9(5) ?
C43 C32 C33 C34 . . . . 174.2(5) ?
C31 C32 C33 C34 . . . . -64.8(6) ?
C32 C33 C34 C41 . . . . 101.6(7) ?
C32 C33 C34 C35 . . . . -79.7(7) ?
C41 C34 C35 O7 . . . . -179.5(5) ?
C33 C34 C35 O7 . . . . 1.6(8) ?
C41 C34 C35 C36 . . . . 0.5(6) ?
C33 C34 C35 C36 . . . . -178.4(4) ?
O7 C35 C36 O12 . . . . 58.0(7) ?
C34 C35 C36 O12 . . . . -122.0(4) ?
O7 C35 C36 C40 . . . . 174.6(5) ?
C34 C35 C36 C40 . . . . -5.4(5) ?
O7 C35 C36 C37 . . . . -62.8(7) ?
C34 C35 C36 C37 . . . . 117.2(5) ?
O12 C36 C37 C38 . . . . 55.0(6) ?
C35 C36 C37 C38 . . . . 174.7(5) ?
C40 C36 C37 C38 . . . . -70.6(7) ?
O12 C36 C37 C39 . . . . -179.3(5) ?
C35 C36 C37 C39 . . . . -59.6(6) ?
C40 C36 C37 C39 . . . . 55.1(7) ?
O12 C36 C40 C41 . . . . 123.8(4) ?
C35 C36 C40 C41 . . . . 7.8(5) ?
C37 C36 C40 C41 . . . . -110.1(5) ?
C35 C34 C41 C42 . . . . -178.0(5) ?
C33 C34 C41 C42 . . . . 0.8(9) ?
C35 C34 C41 C40 . . . . 5.0(6) ?
C33 C34 C41 C40 . . . . -176.2(5) ?
C36 C40 C41 C34 . . . . -8.4(6) ?
C36 C40 C41 C42 . . . . 174.3(5) ?
C47 O9 C44 C27 . . . . 88.7(5) ?
C47 O9 C44 C46 . . . . -147.6(5) ?
C47 O9 C44 C45 . . . . -26.1(5) ?
C28 C27 C44 O9 . . . . -44.5(5) ?
C26 C27 C44 O9 . . . . 75.0(6) ?
C28 C27 C44 C46 . . . . -163.2(4) ?
C26 C27 C44 C46 . . . . -43.7(7) ?
C28 C27 C44 C45 . . . . 64.9(5) ?
C26 C27 C44 C45 . . . . -175.6(5) ?
O9 C44 C45 C30 . . . . 43.6(5) ?
C27 C44 C45 C30 . . . . -72.0(5) ?
C46 C44 C45 C30 . . . . 157.3(5) ?
C31 C30 C45 C44 . . . . -162.7(4) ?
C47 C30 C45 C44 . . . . -43.6(5) ?
C29 C30 C45 C44 . . . . 68.8(5) ?
C44 O9 C47 O10 . . . . 177.7(5) ?
C44 O9 C47 C30 . . . . -2.2(5) ?
C31 C30 C47 O10 . . . . -29.2(8) ?
C45 C30 C47 O10 . . . . -150.6(6) ?
C29 C30 C47 O10 . . . . 95.3(7) ?
C31 C30 C47 O9 . . . . 150.7(5) ?
C45 C30 C47 O9 . . . . 29.3(5) ?
C29 C30 C47 O9 . . . . -84.8(5) ?
C27 C26 C48 C49 . . . . 24.6(5) ?
C29 C28 C49 O11 . . . . -42.7(6) ?
C27 C28 C49 O11 . . . . 84.7(5) ?
C29 C28 C49 C50 . . . . 82.0(5) ?
C27 C28 C49 C50 . . . . -150.7(4) ?
C29 C28 C49 C48 . . . . -156.5(4) ?
C27 C28 C49 C48 . . . . -29.2(5) ?
C26 C48 C49 O11 . . . . -114.1(4) ?
C26 C48 C49 C50 . . . . 124.4(5) ?
C26 C48 C49 C28 . . . . 2.6(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H69 O6 . 0.84 2.14 2.839(6) 140.3 ?
O6 H70 O6 4_565 0.84 2.40 2.910(7) 119.9 ?
O11 H71 O12 . 0.84 2.01 2.840(5) 169.7 ?
O12 H72 O13 . 0.84 1.93 2.723(6) 155.9 ?
C1 H1 O14 4_566 0.99 2.56 3.546(7) 172.1 ?
O13 H73 O11 1_556 0.91 1.95 2.835(6) 164.1 ?
O13 H74 O8 2_456 0.86 2.23 2.956(6) 142.0 ?
C14 H4 O2 4_565 0.98 2.61 3.549(7) 159.8 ?
O14 H76 O6 1_554 0.85 2.10 2.869(6) 150.6 ?
O14 H75 O2 . 0.87 1.99 2.794(7) 154.5 ?
C17 H27 O1 1_556 0.99 2.29 3.271(7) 171.4 ?
C24 H28 O5 1_556 0.98 2.62 3.200(8) 117.9 ?
C45 H48 O7 1_554 0.99 2.27 3.259(6) 177.9 ?
C46 H49 O10 1_554 0.98 2.63 3.119(8) 111.0 ?
C48 H53 O5 . 0.99 2.64 3.332(6) 127.0 ?



