# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_20191217LI_ZHUWUSUO_ELL5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2010124'
loop_
_audit_author_name
_audit_author_address
'Yu Chen'
;Institute of Botany, Jiangsu Province and Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 O9'
_chemical_formula_weight         642.71

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'
N N 0.0311 0.0180 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   9.1400(4)
_cell_length_b                   9.3542(4)
_cell_length_c                   10.6916(5)
_cell_angle_alpha                104.278(2)
_cell_angle_beta                 90.570(2)
_cell_angle_gamma                91.630(2)
_cell_volume                     885.37(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4866
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      68.18

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             342
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.698
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6810
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.267
_diffrn_reflns_theta_max         68.185
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_point_group_measured_fraction_full 0.691
_reflns_number_total             4435
_reflns_number_gt                4322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_max     0.414
_reflns_Friedel_fraction_full    0.418

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0687P)²+0.0313P] 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 1243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4435
_refine_ls_number_parameters     412
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.007
_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 0.1068(3) 0.5241(3) 0.8267(2) 0.0584(5) Uani 1 1 d . . . . .
H1 H 0.100074 0.558265 0.752274 0.070 Uiso 1 1 calc R U . . .
C2 C -0.0196(3) 0.4903(3) 0.8854(3) 0.0674(6) Uani 1 1 d . . . . .
H2 H -0.111033 0.501319 0.850662 0.081 Uiso 1 1 calc R U . . .
C3 C -0.0082(4) 0.4399(3) 0.9964(3) 0.0748(7) Uani 1 1 d . . . . .
H3 H -0.092575 0.417008 1.036372 0.090 Uiso 1 1 calc R U . . .
C4 C 0.1265(4) 0.4236(4) 1.0480(3) 0.0787(8) Uani 1 1 d . . . . .
H4 H 0.132661 0.390145 1.122782 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2529(4) 0.4564(3) 0.9900(3) 0.0697(6) Uani 1 1 d . . . . .
H5 H 0.343923 0.444658 1.025178 0.084 Uiso 1 1 calc R U . . .
C6 C 0.2432(3) 0.5072(3) 0.8782(2) 0.0565(5) Uani 1 1 d . . . . .
C7 C 0.3816(3) 0.5427(3) 0.8189(2) 0.0612(5) Uani 1 1 d . . . . .
C8 C 0.4850(3) 0.6518(3) 0.6581(2) 0.0570(5) Uani 1 1 d . . . . .
H8 H 0.570445 0.599243 0.677040 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5094(3) 0.8161(3) 0.7175(3) 0.0759(8) Uani 1 1 d . . . . .
H9A H 0.422619 0.866420 0.701049 0.091 Uiso 1 1 calc R U . . .
H9B H 0.520023 0.831452 0.810232 0.091 Uiso 1 1 calc R U . . .
C10 C 0.6407(3) 0.8870(3) 0.6691(3) 0.0698(7) Uani 1 1 d . . . . .
H10 H 0.621393 0.914672 0.587999 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7969(3) 0.8384(3) 0.6818(3) 0.0705(7) Uani 1 1 d . . . . .
H11 H 0.807833 0.766053 0.733532 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7504(4) 0.9886(4) 0.7562(3) 0.0766(8) Uani 1 1 d . . . . .
C13 C 0.7407(5) 1.0154(6) 0.9008(3) 0.1109(15) Uani 1 1 d . . . . .
H13A H 0.833358 1.053419 0.939982 0.166 Uiso 1 1 calc R U . . .
H13B H 0.715949 0.924260 0.922698 0.166 Uiso 1 1 calc R U . . .
H13C H 0.666611 1.085580 0.931720 0.166 Uiso 1 1 calc R U . . .
C14 C 0.8004(5) 1.1248(4) 0.7148(4) 0.1003(12) Uani 1 1 d . . . . .
H14A H 0.734000 1.202709 0.746356 0.151 Uiso 1 1 calc R U . . .
H14B H 0.802307 1.103168 0.622249 0.151 Uiso 1 1 calc R U . . .
H14C H 0.896854 1.155234 0.749378 0.151 Uiso 1 1 calc R U . . .
C15 C 0.8971(3) 0.8205(3) 0.5705(3) 0.0694(7) Uani 1 1 d . . . . .
H15 H 0.945785 0.905484 0.560504 0.083 Uiso 1 1 calc R U . . .
C16 C 0.9241(2) 0.6967(3) 0.4846(2) 0.0592(5) Uani 1 1 d . . . . .
C17 C 1.0225(3) 0.6907(3) 0.3706(3) 0.0735(7) Uani 1 1 d . . . . .
H17A H 0.965518 0.661602 0.292059 0.110 Uiso 1 1 calc R U . . .
H17B H 1.097044 0.620365 0.370215 0.110 Uiso 1 1 calc R U . . .
H17C H 1.067401 0.786406 0.377337 0.110 Uiso 1 1 calc R U . . .
C18 C 0.8538(2) 0.5549(3) 0.4977(2) 0.0541(5) Uani 1 1 d . . . . .
C19 C 0.7497(2) 0.4659(2) 0.38958(19) 0.0455(4) Uani 1 1 d . . . . .
C20 C 0.6343(2) 0.5415(2) 0.2090(2) 0.0520(5) Uani 1 1 d . . . . .
C21 C 0.6285(4) 0.6738(3) 0.1550(3) 0.0732(7) Uani 1 1 d . . . . .
H21A H 0.569813 0.650612 0.077181 0.110 Uiso 1 1 calc R U . . .
H21B H 0.725800 0.702654 0.136074 0.110 Uiso 1 1 calc R U . . .
H21C H 0.586068 0.753466 0.216894 0.110 Uiso 1 1 calc R U . . .
C22 C 0.8352(2) 0.3371(3) 0.3051(2) 0.0544(5) Uani 1 1 d . . . . .
H22A H 0.802493 0.316185 0.215704 0.065 Uiso 1 1 calc R U . . .
H22B H 0.939526 0.360556 0.309732 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8010(3) 0.2065(3) 0.3625(2) 0.0577(5) Uani 1 1 d . . . . .
H23 H 0.857324 0.222136 0.443435 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8420(4) 0.0579(3) 0.2773(4) 0.0804(8) Uani 1 1 d . . . . .
H24A H 0.785976 0.037904 0.198132 0.121 Uiso 1 1 calc R U . . .
H24B H 0.821364 -0.018049 0.321423 0.121 Uiso 1 1 calc R U . . .
H24C H 0.944428 0.059978 0.258687 0.121 Uiso 1 1 calc R U . . .
C25 C 0.6396(2) 0.2227(2) 0.3968(2) 0.0534(5) Uani 1 1 d . . . . .
H25 H 0.614162 0.168476 0.461543 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6251(2) 0.3886(2) 0.45173(19) 0.0456(4) Uani 1 1 d . . . . .
H26 H 0.652061 0.407074 0.543391 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4699(2) 0.4439(2) 0.44851(19) 0.0462(4) Uani 1 1 d . . . . .
H27 H 0.434806 0.425059 0.358850 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4492(2) 0.6037(2) 0.5159(2) 0.0492(4) Uani 1 1 d . . . . .
C29 C 0.2502(3) 0.3081(3) 0.4729(3) 0.0619(6) Uani 1 1 d . . . . .
C30 C 0.1831(4) 0.2099(4) 0.5498(4) 0.0879(10) Uani 1 1 d . . . . .
H30A H 0.090440 0.247376 0.581962 0.132 Uiso 1 1 calc R U . . .
H30B H 0.247031 0.207454 0.621008 0.132 Uiso 1 1 calc R U . . .
H30C H 0.168831 0.111904 0.495742 0.132 Uiso 1 1 calc R U . . .
C31 C 0.4536(3) 0.0595(2) 0.2787(3) 0.0636(6) Uani 1 1 d . . . . .
C32 C 0.3596(3) 0.0240(3) 0.1616(3) 0.066 Uani 1 1 d . . . . .
C33 C 0.2562(4) -0.0930(4) 0.1494(4) 0.094 Uani 1 1 d . . . . .
H33 H 0.250234 -0.144280 0.213471 0.113 Uiso 1 1 calc R U . . .
C34 C 0.1656(4) -0.1314(5) 0.0452(5) 0.110 Uani 1 1 d . . . . .
H34 H 0.097318 -0.208897 0.037033 0.132 Uiso 1 1 calc R U . . .
C35 C 0.1757(5) -0.0534(5) -0.0499(5) 0.1188(18) Uani 1 1 d . . . . .
H35 H 0.113635 -0.080201 -0.121869 0.143 Uiso 1 1 calc R U . . .
C36 C 0.2772(5) 0.0648(5) -0.0398(4) 0.1065(13) Uani 1 1 d . . . . .
H36 H 0.282970 0.116193 -0.103822 0.128 Uiso 1 1 calc R U . . .
C37 C 0.3689(4) 0.1025(3) 0.0688(3) 0.0797(8) Uani 1 1 d . . . . .
H37 H 0.436506 0.180909 0.078627 0.096 Uiso 1 1 calc R U . . .
O1 O 0.5023(3) 0.5185(5) 0.8535(3) 0.1119(10) Uani 1 1 d . . . . .
O2 O 0.35683(18) 0.60614(19) 0.72188(16) 0.0594(4) Uani 1 1 d . . . . .
O3 O 0.8788(2) 0.5063(2) 0.59058(19) 0.0723(5) Uani 1 1 d . . . . .
O4 O 0.70713(15) 0.57501(15) 0.32276(14) 0.0482(3) Uani 1 1 d . . . . .
O5 O 0.5808(2) 0.4222(2) 0.15987(18) 0.0712(5) Uani 1 1 d . . . . .
C38 C 0.3989(3) 0.6942(3) 0.4490(3) 0.0629(5) Uani 1 1 d . . . . .
H38A H 0.384154 0.792577 0.489791 0.076 Uiso 1 1 calc R U . . .
H38B H 0.378318 0.659446 0.361176 0.076 Uiso 1 1 calc R U . . .
O7 O 0.38769(17) 0.34985(18) 0.51506(16) 0.0548(3) Uani 1 1 d . . . . .
O8 O 0.1932(2) 0.3431(3) 0.3848(3) 0.0937(7) Uani 1 1 d . . . . .
O9 O 0.54889(18) 0.17239(16) 0.28212(16) 0.0558(3) Uani 1 1 d . . . . .
O10 O 0.4456(4) -0.0052(3) 0.3633(3) 0.0999(8) Uani 1 1 d . . . . .


_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 C2 1.385(3) . ?
C1 C6 1.387(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.487(3) . ?
C7 O1 1.205(4) . ?
C7 O2 1.336(3) . ?
C8 O2 1.467(2) . ?
C8 C28 1.505(3) . ?
C8 C9 1.519(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.511(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.506(4) . ?
C10 C11 1.526(5) . ?
C10 H10 0.9800 . ?
C11 C15 1.488(4) . ?
C11 C12 1.509(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.508(4) . ?
C12 C14 1.509(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.320(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.496(3) . ?
C16 C17 1.512(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O3 1.212(3) . ?
C18 C19 1.547(3) . ?
C19 O4 1.442(2) . ?
C19 C22 1.552(3) . ?
C19 C26 1.571(2) . ?
C20 O5 1.197(3) . ?
C20 O4 1.344(3) . ?
C20 C21 1.492(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.522(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.521(4) . ?
C23 C25 1.527(3) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O9 1.444(3) . ?
C25 C26 1.527(3) . ?
C25 H25 0.9800 . ?
C26 C27 1.526(3) . ?
C26 H26 0.9800 . ?
C27 O7 1.459(2) . ?
C27 C28 1.509(3) . ?
C27 H27 0.9800 . ?
C28 C38 1.325(3) . ?
C29 O8 1.191(4) . ?
C29 O7 1.344(3) . ?
C29 C30 1.499(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O10 1.208(4) . ?
C31 O9 1.343(3) . ?
C31 C32 1.474(4) . ?
C32 C37 1.373(5) . ?
C32 C33 1.406(4) . ?
C33 C34 1.351(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.406(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9300 . ?
C38 H38B 0.9300 . ?

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
C2 C1 C6 120.4(2) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 C7 122.2(2) . . ?
C5 C6 C7 118.1(2) . . ?
O1 C7 O2 123.5(2) . . ?
O1 C7 C6 124.7(2) . . ?
O2 C7 C6 111.9(2) . . ?
O2 C8 C28 105.22(18) . . ?
O2 C8 C9 106.08(18) . . ?
C28 C8 C9 117.6(2) . . ?
O2 C8 H8 109.2 . . ?
C28 C8 H8 109.2 . . ?
C9 C8 H8 109.2 . . ?
C10 C9 C8 115.5(2) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 C9 123.8(2) . . ?
C12 C10 C11 59.7(2) . . ?
C9 C10 C11 123.0(3) . . ?
C12 C10 H10 113.4 . . ?
C9 C10 H10 113.4 . . ?
C11 C10 H10 113.4 . . ?
C15 C11 C12 121.6(2) . . ?
C15 C11 C10 119.8(3) . . ?
C12 C11 C10 59.5(2) . . ?
C15 C11 H11 114.9 . . ?
C12 C11 H11 114.9 . . ?
C10 C11 H11 114.9 . . ?
C10 C12 C13 120.4(3) . . ?
C10 C12 C14 116.7(3) . . ?
C13 C12 C14 112.5(3) . . ?
C10 C12 C11 60.8(2) . . ?
C13 C12 C11 117.4(4) . . ?
C14 C12 C11 120.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 126.9(2) . . ?
C16 C15 H15 116.6 . . ?
C11 C15 H15 116.6 . . ?
C15 C16 C18 119.4(2) . . ?
C15 C16 C17 123.0(2) . . ?
C18 C16 C17 117.6(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C16 121.4(2) . . ?
O3 C18 C19 118.9(2) . . ?
C16 C18 C19 119.68(19) . . ?
O4 C19 C18 102.90(16) . . ?
O4 C19 C22 113.93(16) . . ?
C18 C19 C22 108.45(17) . . ?
O4 C19 C26 117.47(15) . . ?
C18 C19 C26 109.08(15) . . ?
C22 C19 C26 104.75(16) . . ?
O5 C20 O4 124.17(19) . . ?
O5 C20 C21 125.6(2) . . ?
O4 C20 C21 110.3(2) . . ?
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 . . ?
C23 C22 C19 104.53(17) . . ?
C23 C22 H22A 110.8 . . ?
C19 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C19 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 C22 114.4(2) . . ?
C24 C23 C25 115.8(2) . . ?
C22 C23 C25 103.68(17) . . ?
C24 C23 H23 107.5 . . ?
C22 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 C23 110.12(19) . . ?
O9 C25 C26 110.30(16) . . ?
C23 C25 C26 103.87(17) . . ?
O9 C25 H25 110.8 . . ?
C23 C25 H25 110.8 . . ?
C26 C25 H25 110.8 . . ?
C27 C26 C25 114.91(16) . . ?
C27 C26 C19 117.95(15) . . ?
C25 C26 C19 106.35(16) . . ?
C27 C26 H26 105.5 . . ?
C25 C26 H26 105.5 . . ?
C19 C26 H26 105.5 . . ?
O7 C27 C28 109.44(16) . . ?
O7 C27 C26 102.27(15) . . ?
C28 C27 C26 116.03(17) . . ?
O7 C27 H27 109.6 . . ?
C28 C27 H27 109.6 . . ?
C26 C27 H27 109.6 . . ?
C38 C28 C8 123.1(2) . . ?
C38 C28 C27 119.2(2) . . ?
C8 C28 C27 117.69(18) . . ?
O8 C29 O7 123.7(2) . . ?
O8 C29 C30 125.8(3) . . ?
O7 C29 C30 110.5(3) . . ?
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 . . ?
O10 C31 O9 123.3(3) . . ?
O10 C31 C32 123.8(2) . . ?
O9 C31 C32 112.9(2) . . ?
C37 C32 C33 120.7(3) . . ?
C37 C32 C31 122.3(2) . . ?
C33 C32 C31 117.0(3) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 121.7(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 118.1(5) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C32 C37 C36 120.0(3) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C7 O2 C8 117.25(19) . . ?
C20 O4 C19 123.35(16) . . ?
C28 C38 H38A 120.0 . . ?
C28 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
C29 O7 C27 117.46(19) . . ?
C31 O9 C25 117.44(19) . . ?

_refine_diff_density_max         0.119
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.031

