# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2152193'
loop_
_audit_author_name
_audit_author_address
'zhongshun zhou'
;YunNan university
China
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-12-05 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            'C32 H41 N O7'
_chemical_formula_weight         551.66

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      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                   11.4439(11)
_cell_length_b                   7.5246(7)
_cell_length_c                   17.3527(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.303(4)
_cell_angle_gamma                90
_cell_volume                     1485.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      3.8862
_cell_measurement_theta_max      68.3629

_exptl_crystal_description       slice
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.701
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6217
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 1.54180   11.441    7.532   17.358   89.977   96.296   89.997
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            34656
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.886
_diffrn_reflns_theta_max         68.497
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5292
_reflns_number_gt                4582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.939
_reflns_Friedel_fraction_full    0.946

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0640P)²+0.1082P] 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 1854 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(6)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         5292
_refine_ls_number_parameters     370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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 0.61297(15) 0.6658(3) 0.07545(13) 0.0686(6) Uani 1 1 d . . . . .
O2 O 0.39936(14) 0.5054(2) 0.04202(9) 0.0483(4) Uani 1 1 d . . . . .
O3 O 0.51665(18) 0.8946(4) 0.11924(14) 0.0801(7) Uani 1 1 d . . . . .
O4 O 0.11763(16) 0.6428(3) 0.00736(12) 0.0740(6) Uani 1 1 d . . . . .
O5 O 0.19220(18) 0.1019(3) 0.15079(13) 0.0658(5) Uani 1 1 d . . . . .
O6 O 0.19643(19) 0.8167(4) -0.07526(13) 0.0780(6) Uani 1 1 d . . . . .
N1 N 0.36415(16) 0.5082(3) 0.12175(10) 0.0430(4) Uani 1 1 d . . . . .
O7 O 0.04665(19) 0.6368(5) 0.80814(12) 0.0894(8) Uani 1 1 d . . . . .
H7W H 0.0659 0.7308 0.8299 0.134 Uiso 1 1 calc R U . . .
C1 C 0.7168(3) 0.7213(6) 0.1242(3) 0.0946(12) Uani 1 1 d . . . . .
H3 H 0.7467 0.8288 0.1040 0.142 Uiso 1 1 calc R U . . .
H39 H 0.7755 0.6299 0.1252 0.142 Uiso 1 1 calc R U . . .
H1 H 0.6972 0.7419 0.1759 0.142 Uiso 1 1 calc R U . . .
C2 C 0.5186(2) 0.7642(4) 0.08121(15) 0.0522(6) Uani 1 1 d . . . . .
C3 C 0.4133(2) 0.6908(4) 0.02989(14) 0.0494(6) Uani 1 1 d . . . . .
H4 H 0.4205 0.7156 -0.0248 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3415(2) 0.3223(3) 0.14359(14) 0.0457(5) Uani 1 1 d . . . . .
H34 H 0.3636 0.2473 0.1014 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4229(2) 0.2700(4) 0.21658(14) 0.0498(6) Uani 1 1 d . . . . .
H32 H 0.4090 0.1437 0.2260 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3957(2) 0.3708(4) 0.28925(14) 0.0494(6) Uani 1 1 d . . . . .
C7 C 0.3299(2) 0.2921(4) 0.34408(15) 0.0531(6) Uani 1 1 d . . . . .
C8 C 0.3041(2) 0.3950(4) 0.40715(15) 0.0533(6) Uani 1 1 d . . . . .
C9 C 0.2293(3) 0.3417(4) 0.47022(17) 0.0642(8) Uani 1 1 d . . . . .
H18 H 0.2535 0.2276 0.4926 0.077 Uiso 1 1 calc R U . . .
H17 H 0.1467 0.3363 0.4506 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2534(2) 0.4921(4) 0.52934(14) 0.0531(6) Uani 1 1 d . . . . .
H16 H 0.3254 0.4601 0.5623 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1595(2) 0.5333(4) 0.58421(14) 0.0543(6) Uani 1 1 d . . . . .
C12 C 0.1617(3) 0.3852(5) 0.64608(17) 0.0639(7) Uani 1 1 d . . . . .
H23 H 0.1343 0.2752 0.6211 0.077 Uiso 1 1 calc R U . . .
H22 H 0.2422 0.3668 0.6686 0.077 Uiso 1 1 calc R U . . .
C13 C 0.0855(3) 0.4279(5) 0.71117(18) 0.0719(9) Uani 1 1 d . . . . .
H24 H 0.0037 0.4359 0.6898 0.086 Uiso 1 1 calc R U . . .
H27 H 0.0926 0.3329 0.7492 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1232(3) 0.6007(5) 0.74987(17) 0.0700(9) Uani 1 1 d . . . . .
H2 H 0.2035 0.5869 0.7752 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2990(2) 0.7682(4) 0.05346(15) 0.0493(6) Uani 1 1 d . . . . .
H5 H 0.3083 0.8905 0.0725 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2019(2) 0.7497(4) -0.01166(17) 0.0602(7) Uani 1 1 d . . . . .
C17 C 0.1422(2) 0.5710(4) 0.08606(16) 0.0560(7) Uani 1 1 d . . . . .
C18 C 0.1387(2) 0.3723(4) 0.07986(16) 0.0553(7) Uani 1 1 d . . . . .
H35 H 0.1699 0.3356 0.0326 0.066 Uiso 1 1 calc R U . . .
H6 H 0.0579 0.3317 0.0774 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2104(2) 0.2888(4) 0.14900(15) 0.0501(6) Uani 1 1 d . . . . .
H7 H 0.1881 0.3420 0.1968 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5523(2) 0.2880(5) 0.20181(16) 0.0610(7) Uani 1 1 d . . . . .
H8 H 0.5675 0.4081 0.1871 0.092 Uiso 1 1 calc R U . . .
H10 H 0.5682 0.2088 0.1609 0.092 Uiso 1 1 calc R U . . .
H9 H 0.6021 0.2583 0.2482 0.092 Uiso 1 1 calc R U . . .
C21 C 0.4353(2) 0.5442(4) 0.30121(15) 0.0552(6) Uani 1 1 d . . . . .
H11 H 0.4813 0.5941 0.2659 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4090(2) 0.6459(4) 0.36388(15) 0.0578(7) Uani 1 1 d . . . . .
H12 H 0.4369 0.7616 0.3705 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3404(2) 0.5712(4) 0.41602(14) 0.0515(6) Uani 1 1 d . . . . .
C24 C 0.2830(2) 0.6542(4) 0.48223(14) 0.0543(6) Uani 1 1 d . . . . .
H13 H 0.2084 0.7065 0.4600 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3448(3) 0.7913(5) 0.53606(16) 0.0652(7) Uani 1 1 d . . . . .
H14 H 0.3516 0.9026 0.5087 0.078 Uiso 1 1 calc R U . . .
H31 H 0.4232 0.7505 0.5548 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2730(3) 0.8179(4) 0.60349(16) 0.0654(8) Uani 1 1 d . . . . .
H15 H 0.2886 0.9195 0.6334 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1901(3) 0.7100(4) 0.62382(15) 0.0597(7) Uani 1 1 d . . . . .
C28 C 0.2840(4) 0.1052(5) 0.3383(2) 0.0785(10) Uani 1 1 d . . . . .
H21 H 0.2904 0.0528 0.3890 0.118 Uiso 1 1 calc R U . . .
H19 H 0.3293 0.0370 0.3054 0.118 Uiso 1 1 calc R U . . .
H20 H 0.2031 0.1063 0.3168 0.118 Uiso 1 1 calc R U . . .
C29 C 0.1217(3) 0.7517(5) 0.69225(18) 0.0723(9) Uani 1 1 d . . . . .
H25 H 0.1550 0.8567 0.7186 0.087 Uiso 1 1 calc R U . . .
H26 H 0.0408 0.7784 0.6729 0.087 Uiso 1 1 calc R U . . .
C30 C 0.0356(3) 0.5422(5) 0.53953(19) 0.0702(8) Uani 1 1 d . . . . .
H30 H -0.0178 0.5952 0.5718 0.105 Uiso 1 1 calc R U . . .
H29 H 0.0094 0.4243 0.5253 0.105 Uiso 1 1 calc R U . . .
H28 H 0.0380 0.6126 0.4936 0.105 Uiso 1 1 calc R U . . .
C31 C 0.26725(19) 0.6388(4) 0.11593(14) 0.0462(5) Uani 1 1 d . . . . .
H33 H 0.2657 0.7012 0.1654 0.055 Uiso 1 1 calc R U . . .
C32 C 0.0495(3) 0.6457(6) 0.1331(2) 0.0882(11) Uani 1 1 d . . . . .
H36 H 0.0521 0.7731 0.1319 0.132 Uiso 1 1 calc R U . . .
H37 H 0.0645 0.6054 0.1858 0.132 Uiso 1 1 calc R U . . .
H38 H -0.0268 0.6057 0.1114 0.132 Uiso 1 1 calc R U . . .
H5W H 0.124(3) 0.095(6) 0.164(2) 0.080(11) Uiso 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
O1 C2 1.322(3) . ?
O1 C1 1.442(4) . ?
O2 C3 1.422(3) . ?
O2 N1 1.483(2) . ?
O3 C2 1.184(4) . ?
O4 C16 1.325(4) . ?
O4 C17 1.467(3) . ?
O5 C19 1.423(4) . ?
O5 H5W 0.84(4) . ?
O6 C16 1.209(3) . ?
N1 C31 1.477(3) . ?
N1 C4 1.479(3) . ?
O7 C14 1.435(3) . ?
O7 H7W 0.8200 . ?
C1 H3 0.9600 . ?
C1 H39 0.9600 . ?
C1 H1 0.9600 . ?
C2 C3 1.522(4) . ?
C3 C15 1.528(3) . ?
C3 H4 0.9800 . ?
C4 C19 1.534(3) . ?
C4 C5 1.539(3) . ?
C4 H34 0.9800 . ?
C5 C6 1.533(3) . ?
C5 C20 1.536(3) . ?
C5 H32 0.9800 . ?
C6 C21 1.389(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.398(4) . ?
C7 C28 1.500(5) . ?
C8 C23 1.393(4) . ?
C8 C9 1.516(4) . ?
C9 C10 1.532(4) . ?
C9 H18 0.9700 . ?
C9 H17 0.9700 . ?
C10 C24 1.527(4) . ?
C10 C11 1.544(3) . ?
C10 H16 0.9800 . ?
C11 C27 1.520(4) . ?
C11 C30 1.540(4) . ?
C11 C12 1.546(4) . ?
C12 C13 1.535(4) . ?
C12 H23 0.9700 . ?
C12 H22 0.9700 . ?
C13 C14 1.504(5) . ?
C13 H24 0.9700 . ?
C13 H27 0.9700 . ?
C14 C29 1.512(5) . ?
C14 H2 0.9800 . ?
C15 C16 1.502(4) . ?
C15 C31 1.530(4) . ?
C15 H5 0.9800 . ?
C17 C18 1.500(5) . ?
C17 C32 1.515(4) . ?
C17 C31 1.554(3) . ?
C18 C19 1.514(4) . ?
C18 H35 0.9700 . ?
C18 H6 0.9700 . ?
C19 H7 0.9800 . ?
C20 H8 0.9600 . ?
C20 H10 0.9600 . ?
C20 H9 0.9600 . ?
C21 C22 1.390(4) . ?
C21 H11 0.9300 . ?
C22 C23 1.381(4) . ?
C22 H12 0.9300 . ?
C23 C24 1.519(4) . ?
C24 C25 1.514(4) . ?
C24 H13 0.9800 . ?
C25 C26 1.515(4) . ?
C25 H14 0.9700 . ?
C25 H31 0.9700 . ?
C26 C27 1.326(4) . ?
C26 H15 0.9300 . ?
C27 C29 1.525(4) . ?
C28 H21 0.9600 . ?
C28 H19 0.9600 . ?
C28 H20 0.9600 . ?
C29 H25 0.9700 . ?
C29 H26 0.9700 . ?
C30 H30 0.9600 . ?
C30 H29 0.9600 . ?
C30 H28 0.9600 . ?
C31 H33 0.9800 . ?
C32 H36 0.9600 . ?
C32 H37 0.9600 . ?
C32 H38 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
C2 O1 C1 114.9(3) . . ?
C3 O2 N1 99.85(16) . . ?
C16 O4 C17 112.6(2) . . ?
C19 O5 H5W 102(3) . . ?
C31 N1 C4 119.72(18) . . ?
C31 N1 O2 102.95(16) . . ?
C4 N1 O2 107.41(17) . . ?
C14 O7 H7W 109.5 . . ?
O1 C1 H3 109.5 . . ?
O1 C1 H39 109.5 . . ?
H3 C1 H39 109.5 . . ?
O1 C1 H1 109.5 . . ?
H3 C1 H1 109.5 . . ?
H39 C1 H1 109.5 . . ?
O3 C2 O1 124.9(2) . . ?
O3 C2 C3 124.4(2) . . ?
O1 C2 C3 110.7(2) . . ?
O2 C3 C2 111.3(2) . . ?
O2 C3 C15 102.8(2) . . ?
C2 C3 C15 110.6(2) . . ?
O2 C3 H4 110.6 . . ?
C2 C3 H4 110.6 . . ?
C15 C3 H4 110.6 . . ?
N1 C4 C19 111.7(2) . . ?
N1 C4 C5 110.2(2) . . ?
C19 C4 C5 114.54(19) . . ?
N1 C4 H34 106.6 . . ?
C19 C4 H34 106.6 . . ?
C5 C4 H34 106.6 . . ?
C6 C5 C20 112.3(2) . . ?
C6 C5 C4 113.0(2) . . ?
C20 C5 C4 110.3(2) . . ?
C6 C5 H32 106.9 . . ?
C20 C5 H32 106.9 . . ?
C4 C5 H32 106.9 . . ?
C21 C6 C7 119.0(3) . . ?
C21 C6 C5 119.7(2) . . ?
C7 C6 C5 121.3(3) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C28 118.0(3) . . ?
C6 C7 C28 124.0(3) . . ?
C23 C8 C7 121.8(3) . . ?
C23 C8 C9 110.9(2) . . ?
C7 C8 C9 127.1(3) . . ?
C8 C9 C10 102.3(2) . . ?
C8 C9 H18 111.3 . . ?
C10 C9 H18 111.3 . . ?
C8 C9 H17 111.3 . . ?
C10 C9 H17 111.3 . . ?
H18 C9 H17 109.2 . . ?
C24 C10 C9 105.43(19) . . ?
C24 C10 C11 112.4(2) . . ?
C9 C10 C11 118.3(2) . . ?
C24 C10 H16 106.7 . . ?
C9 C10 H16 106.7 . . ?
C11 C10 H16 106.7 . . ?
C27 C11 C30 110.1(2) . . ?
C27 C11 C12 109.3(2) . . ?
C30 C11 C12 109.0(3) . . ?
C27 C11 C10 108.2(2) . . ?
C30 C11 C10 111.3(2) . . ?
C12 C11 C10 108.9(2) . . ?
C13 C12 C11 113.1(3) . . ?
C13 C12 H23 109.0 . . ?
C11 C12 H23 109.0 . . ?
C13 C12 H22 109.0 . . ?
C11 C12 H22 109.0 . . ?
H23 C12 H22 107.8 . . ?
C14 C13 C12 110.5(3) . . ?
C14 C13 H24 109.5 . . ?
C12 C13 H24 109.5 . . ?
C14 C13 H27 109.5 . . ?
C12 C13 H27 109.5 . . ?
H24 C13 H27 108.1 . . ?
O7 C14 C13 108.1(3) . . ?
O7 C14 C29 111.1(3) . . ?
C13 C14 C29 111.9(2) . . ?
O7 C14 H2 108.6 . . ?
C13 C14 H2 108.6 . . ?
C29 C14 H2 108.6 . . ?
C16 C15 C3 110.3(2) . . ?
C16 C15 C31 105.1(2) . . ?
C3 C15 C31 103.0(2) . . ?
C16 C15 H5 112.6 . . ?
C3 C15 H5 112.6 . . ?
C31 C15 H5 112.6 . . ?
O6 C16 O4 120.9(3) . . ?
O6 C16 C15 127.5(3) . . ?
O4 C16 C15 111.6(2) . . ?
O4 C17 C18 107.4(2) . . ?
O4 C17 C32 106.9(3) . . ?
C18 C17 C32 113.2(3) . . ?
O4 C17 C31 105.4(2) . . ?
C18 C17 C31 111.6(2) . . ?
C32 C17 C31 111.8(3) . . ?
C17 C18 C19 110.4(2) . . ?
C17 C18 H35 109.6 . . ?
C19 C18 H35 109.6 . . ?
C17 C18 H6 109.6 . . ?
C19 C18 H6 109.6 . . ?
H35 C18 H6 108.1 . . ?
O5 C19 C18 111.1(2) . . ?
O5 C19 C4 108.1(2) . . ?
C18 C19 C4 109.4(2) . . ?
O5 C19 H7 109.4 . . ?
C18 C19 H7 109.4 . . ?
C4 C19 H7 109.4 . . ?
C5 C20 H8 109.5 . . ?
C5 C20 H10 109.5 . . ?
H8 C20 H10 109.5 . . ?
C5 C20 H9 109.5 . . ?
H8 C20 H9 109.5 . . ?
H10 C20 H9 109.5 . . ?
C6 C21 C22 122.6(3) . . ?
C6 C21 H11 118.7 . . ?
C22 C21 H11 118.7 . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 H12 120.8 . . ?
C21 C22 H12 120.8 . . ?
C22 C23 C8 119.9(2) . . ?
C22 C23 C24 130.7(3) . . ?
C8 C23 C24 109.0(2) . . ?
C25 C24 C23 122.3(2) . . ?
C25 C24 C10 109.3(2) . . ?
C23 C24 C10 102.5(2) . . ?
C25 C24 H13 107.3 . . ?
C23 C24 H13 107.3 . . ?
C10 C24 H13 107.3 . . ?
C24 C25 C26 108.1(2) . . ?
C24 C25 H14 110.1 . . ?
C26 C25 H14 110.1 . . ?
C24 C25 H31 110.1 . . ?
C26 C25 H31 110.1 . . ?
H14 C25 H31 108.4 . . ?
C27 C26 C25 126.1(3) . . ?
C27 C26 H15 117.0 . . ?
C25 C26 H15 117.0 . . ?
C26 C27 C11 123.5(2) . . ?
C26 C27 C29 121.7(3) . . ?
C11 C27 C29 114.8(3) . . ?
C7 C28 H21 109.5 . . ?
C7 C28 H19 109.5 . . ?
H21 C28 H19 109.5 . . ?
C7 C28 H20 109.5 . . ?
H21 C28 H20 109.5 . . ?
H19 C28 H20 109.5 . . ?
C14 C29 C27 113.0(3) . . ?
C14 C29 H25 109.0 . . ?
C27 C29 H25 109.0 . . ?
C14 C29 H26 109.0 . . ?
C27 C29 H26 109.0 . . ?
H25 C29 H26 107.8 . . ?
C11 C30 H30 109.5 . . ?
C11 C30 H29 109.5 . . ?
H30 C30 H29 109.5 . . ?
C11 C30 H28 109.5 . . ?
H30 C30 H28 109.5 . . ?
H29 C30 H28 109.5 . . ?
N1 C31 C15 103.70(17) . . ?
N1 C31 C17 117.5(2) . . ?
C15 C31 C17 104.7(2) . . ?
N1 C31 H33 110.2 . . ?
C15 C31 H33 110.2 . . ?
C17 C31 H33 110.2 . . ?
C17 C32 H36 109.5 . . ?
C17 C32 H37 109.5 . . ?
H36 C32 H37 109.5 . . ?
C17 C32 H38 109.5 . . ?
H36 C32 H38 109.5 . . ?
H37 C32 H38 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 O2 N1 C31 50.9(2) . . . . ?
C3 O2 N1 C4 178.13(18) . . . . ?
C1 O1 C2 O3 4.1(5) . . . . ?
C1 O1 C2 C3 -177.9(3) . . . . ?
N1 O2 C3 C2 68.6(2) . . . . ?
N1 O2 C3 C15 -49.7(2) . . . . ?
O3 C2 C3 O2 -132.1(3) . . . . ?
O1 C2 C3 O2 49.9(3) . . . . ?
O3 C2 C3 C15 -18.5(4) . . . . ?
O1 C2 C3 C15 163.5(2) . . . . ?
C31 N1 C4 C19 6.1(3) . . . . ?
O2 N1 C4 C19 -110.58(19) . . . . ?
C31 N1 C4 C5 -122.4(2) . . . . ?
O2 N1 C4 C5 120.85(18) . . . . ?
N1 C4 C5 C6 67.1(3) . . . . ?
C19 C4 C5 C6 -59.9(3) . . . . ?
N1 C4 C5 C20 -59.6(3) . . . . ?
C19 C4 C5 C20 173.4(2) . . . . ?
C20 C5 C6 C21 46.7(3) . . . . ?
C4 C5 C6 C21 -79.0(3) . . . . ?
C20 C5 C6 C7 -134.1(3) . . . . ?
C4 C5 C6 C7 100.3(3) . . . . ?
C21 C6 C7 C8 2.1(4) . . . . ?
C5 C6 C7 C8 -177.2(2) . . . . ?
C21 C6 C7 C28 -178.9(3) . . . . ?
C5 C6 C7 C28 1.8(4) . . . . ?
C6 C7 C8 C23 0.8(4) . . . . ?
C28 C7 C8 C23 -178.3(3) . . . . ?
C6 C7 C8 C9 176.2(3) . . . . ?
C28 C7 C8 C9 -2.8(5) . . . . ?
C23 C8 C9 C10 -14.6(3) . . . . ?
C7 C8 C9 C10 169.6(3) . . . . ?
C8 C9 C10 C24 28.1(3) . . . . ?
C8 C9 C10 C11 154.8(2) . . . . ?
C24 C10 C11 C27 -44.3(3) . . . . ?
C9 C10 C11 C27 -167.5(2) . . . . ?
C24 C10 C11 C30 76.8(3) . . . . ?
C9 C10 C11 C30 -46.4(4) . . . . ?
C24 C10 C11 C12 -163.0(2) . . . . ?
C9 C10 C11 C12 73.7(3) . . . . ?
C27 C11 C12 C13 52.9(3) . . . . ?
C30 C11 C12 C13 -67.5(3) . . . . ?
C10 C11 C12 C13 170.9(3) . . . . ?
C11 C12 C13 C14 -57.0(4) . . . . ?
C12 C13 C14 O7 178.0(3) . . . . ?
C12 C13 C14 C29 55.4(3) . . . . ?
O2 C3 C15 C16 -81.1(3) . . . . ?
C2 C3 C15 C16 160.0(2) . . . . ?
O2 C3 C15 C31 30.7(2) . . . . ?
C2 C3 C15 C31 -88.3(2) . . . . ?
C17 O4 C16 O6 178.3(3) . . . . ?
C17 O4 C16 C15 -0.4(3) . . . . ?
C3 C15 C16 O6 -63.1(4) . . . . ?
C31 C15 C16 O6 -173.5(3) . . . . ?
C3 C15 C16 O4 115.5(3) . . . . ?
C31 C15 C16 O4 5.2(3) . . . . ?
C16 O4 C17 C18 -123.5(3) . . . . ?
C16 O4 C17 C32 114.7(3) . . . . ?
C16 O4 C17 C31 -4.4(3) . . . . ?
O4 C17 C18 C19 156.19(18) . . . . ?
C32 C17 C18 C19 -86.0(3) . . . . ?
C31 C17 C18 C19 41.2(3) . . . . ?
C17 C18 C19 O5 170.2(2) . . . . ?
C17 C18 C19 C4 -70.6(3) . . . . ?
N1 C4 C19 O5 165.7(2) . . . . ?
C5 C4 C19 O5 -68.1(3) . . . . ?
N1 C4 C19 C18 44.6(3) . . . . ?
C5 C4 C19 C18 170.9(2) . . . . ?
C7 C6 C21 C22 -2.4(4) . . . . ?
C5 C6 C21 C22 176.8(2) . . . . ?
C6 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C8 3.0(4) . . . . ?
C21 C22 C23 C24 -170.1(3) . . . . ?
C7 C8 C23 C22 -3.4(4) . . . . ?
C9 C8 C23 C22 -179.5(3) . . . . ?
C7 C8 C23 C24 171.1(2) . . . . ?
C9 C8 C23 C24 -5.0(3) . . . . ?
C22 C23 C24 C25 -41.0(4) . . . . ?
C8 C23 C24 C25 145.2(3) . . . . ?
C22 C23 C24 C10 -163.8(3) . . . . ?
C8 C23 C24 C10 22.5(3) . . . . ?
C9 C10 C24 C25 -162.2(2) . . . . ?
C11 C10 C24 C25 67.6(3) . . . . ?
C9 C10 C24 C23 -31.1(3) . . . . ?
C11 C10 C24 C23 -161.3(2) . . . . ?
C23 C24 C25 C26 -169.2(3) . . . . ?
C10 C24 C25 C26 -49.6(3) . . . . ?
C24 C25 C26 C27 16.8(4) . . . . ?
C25 C26 C27 C11 3.9(5) . . . . ?
C25 C26 C27 C29 -178.9(3) . . . . ?
C30 C11 C27 C26 -112.1(3) . . . . ?
C12 C11 C27 C26 128.1(3) . . . . ?
C10 C11 C27 C26 9.7(4) . . . . ?
C30 C11 C27 C29 70.5(3) . . . . ?
C12 C11 C27 C29 -49.2(3) . . . . ?
C10 C11 C27 C29 -167.6(2) . . . . ?
O7 C14 C29 C27 -173.1(2) . . . . ?
C13 C14 C29 C27 -52.2(3) . . . . ?
C26 C27 C29 C14 -127.3(3) . . . . ?
C11 C27 C29 C14 50.1(4) . . . . ?
C4 N1 C31 C15 -149.6(2) . . . . ?
O2 N1 C31 C15 -30.6(2) . . . . ?
C4 N1 C31 C17 -34.6(3) . . . . ?
O2 N1 C31 C17 84.4(2) . . . . ?
C16 C15 C31 N1 116.3(2) . . . . ?
C3 C15 C31 N1 0.8(2) . . . . ?
C16 C15 C31 C17 -7.4(3) . . . . ?
C3 C15 C31 C17 -123.0(2) . . . . ?
O4 C17 C31 N1 -107.2(2) . . . . ?
C18 C17 C31 N1 9.1(3) . . . . ?
C32 C17 C31 N1 137.0(3) . . . . ?
O4 C17 C31 C15 7.2(3) . . . . ?
C18 C17 C31 C15 123.5(2) . . . . ?
C32 C17 C31 C15 -108.6(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
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565
O7 H7W O6 0.82 2.20 2.847(3) 136.5 1_556
C1 H39 O6 0.96 2.54 3.341(5) 140.5 2_645
C15 H5 O5 0.98 2.56 3.332(3) 136.1 1_565

_refine_diff_density_max         0.174
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.034



