# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_lya64_0m
_database_code_depnum_ccdc_archive 'CCDC 2163584'
loop_
_audit_author_name
_audit_author_address
'Tao Feng'
;South Central Minzu University
China
;
_audit_update_record             
;
2022-03-31 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H35 N O6'
_chemical_formula_weight         481.57

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                   6.3881(4)
_cell_length_b                   11.9470(7)
_cell_length_c                   15.7014(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.325(3)
_cell_angle_gamma                90
_cell_volume                     1185.68(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.970
_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      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19093
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.844
_diffrn_reflns_theta_max         72.220
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4663
_reflns_number_gt                4246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.992
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 1808 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4663
_refine_ls_number_parameters     326
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4557(3) 0.66365(18) 0.36534(13) 0.0177(4) Uani 1 1 d . . . . .
O2 O 0.2816(3) 0.64420(16) 0.22866(13) 0.0153(4) Uani 1 1 d . . . . .
O3 O 0.4852(3) 0.6992(2) 0.08865(14) 0.0226(5) Uani 1 1 d . . . . .
O4 O 0.0817(3) 0.54682(17) 0.36463(12) 0.0134(4) Uani 1 1 d . . . . .
O5 O 0.1829(3) 0.61834(16) 0.50044(12) 0.0141(4) Uani 1 1 d . . . . .
O6 O 0.0004(4) 0.7412(2) 0.61336(15) 0.0267(5) Uani 1 1 d . . . . .
N1 N 0.3716(3) 0.42513(19) 0.39586(14) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.1949(4) 0.5289(3) 0.76216(18) 0.0199(6) Uani 1 1 d . . . . .
H1 H 0.198599 0.513574 0.821723 0.024 Uiso 1 1 calc R U . . .
C2 C 0.2751(4) 0.4383(2) 0.70846(16) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.2189(4) 0.4666(2) 0.61000(17) 0.0136(5) Uani 1 1 d . . . . .
C4 C 0.3490(4) 0.3976(2) 0.55309(17) 0.0132(5) Uani 1 1 d . . . . .
H28 H 0.502395 0.409174 0.571450 0.016 Uiso 1 1 calc R U . . .
H27 H 0.317403 0.316817 0.557253 0.016 Uiso 1 1 calc R U . . .
C5 C 0.2859(4) 0.4383(2) 0.46288(17) 0.0121(5) Uani 1 1 d . . . . .
C6 C 0.2521(4) 0.4936(2) 0.32821(16) 0.0121(5) Uani 1 1 d . . . . .
C7 C 0.1613(4) 0.4245(2) 0.24808(16) 0.0126(5) Uani 1 1 d . . . . .
H23 H 0.175863 0.343664 0.261400 0.015 Uiso 1 1 calc R U . . .
H22 H 0.008972 0.441463 0.232147 0.015 Uiso 1 1 calc R U . . .
C8 C 0.2793(4) 0.4527(2) 0.17271(16) 0.0127(5) Uani 1 1 d . . . . .
C9 C 0.2216(4) 0.3765(2) 0.09218(17) 0.0150(5) Uani 1 1 d . . . . .
C10 C 0.3048(4) 0.4288(3) 0.01550(18) 0.0184(6) Uani 1 1 d . . . . .
H18 H 0.303571 0.383727 -0.034418 0.022 Uiso 1 1 calc R U . . .
C11 C 0.3794(5) 0.5327(3) 0.01249(17) 0.0195(6) Uani 1 1 d . . . . .
H2 H 0.431672 0.556399 -0.038198 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1190(5) 0.6288(3) 0.73430(19) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.071304 0.679204 0.774149 0.027 Uiso 1 1 calc R U . . .
C13 C 0.5156(4) 0.4233(3) 0.73901(17) 0.0190(6) Uani 1 1 d . . . . .
H6 H 0.592974 0.486401 0.718701 0.028 Uiso 1 1 calc R U . . .
H5 H 0.563839 0.353351 0.715588 0.028 Uiso 1 1 calc R U . . .
H4 H 0.541977 0.420530 0.802038 0.028 Uiso 1 1 calc R U . . .
C14 C -0.0196(4) 0.4399(3) 0.57868(17) 0.0159(5) Uani 1 1 d . . . . .
H8 H -0.042375 0.358180 0.581876 0.019 Uiso 1 1 calc R U . . .
H7 H -0.107367 0.476819 0.617545 0.019 Uiso 1 1 calc R U . . .
C15 C -0.0918(4) 0.4804(2) 0.48486(17) 0.0157(5) Uani 1 1 d . . . . .
H10 H -0.158287 0.418244 0.448922 0.019 Uiso 1 1 calc R U . . .
H9 H -0.195344 0.542180 0.483967 0.019 Uiso 1 1 calc R U . . .
C16 C 0.1058(4) 0.5201(2) 0.45188(17) 0.0118(5) Uani 1 1 d . . . . .
C17 C 0.3988(4) 0.5859(2) 0.30063(17) 0.0139(5) Uani 1 1 d . . . . .
C18 C 0.2403(4) 0.5794(2) 0.15105(17) 0.0135(5) Uani 1 1 d . . . . .
C19 C 0.5203(4) 0.4401(2) 0.20742(16) 0.0140(5) Uani 1 1 d . . . . .
H12 H 0.546378 0.366362 0.235809 0.017 Uiso 1 1 calc R U . . .
H11 H 0.603014 0.443542 0.158798 0.017 Uiso 1 1 calc R U . . .
C20 C 0.5933(4) 0.5342(2) 0.27243(17) 0.0157(5) Uani 1 1 d . . . . .
H14 H 0.686440 0.503209 0.322777 0.019 Uiso 1 1 calc R U . . .
H13 H 0.673568 0.591617 0.245125 0.019 Uiso 1 1 calc R U . . .
C21 C -0.0189(4) 0.3542(3) 0.06748(18) 0.0191(5) Uani 1 1 d . . . . .
H16 H -0.094234 0.425752 0.059174 0.029 Uiso 1 1 calc R U . . .
H15 H -0.071051 0.312092 0.113662 0.029 Uiso 1 1 calc R U . . .
H17 H -0.043235 0.310835 0.013999 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3842(4) 0.6128(3) 0.08494(17) 0.0160(5) Uani 1 1 d . . . . .
C23 C 0.3245(5) 0.2598(3) 0.10561(19) 0.0199(6) Uani 1 1 d . . . . .
H21 H 0.272132 0.211643 0.056618 0.030 Uiso 1 1 calc R U . . .
H19 H 0.288179 0.226624 0.158640 0.030 Uiso 1 1 calc R U . . .
H20 H 0.478482 0.267100 0.110093 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0167(4) 0.6163(3) 0.11215(18) 0.0184(5) Uani 1 1 d . . . . .
H24 H -0.086998 0.581273 0.144065 0.028 Uiso 1 1 calc R U . . .
H26 H -0.011298 0.593170 0.051686 0.028 Uiso 1 1 calc R U . . .
H25 H 0.005445 0.697882 0.115878 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2480(4) 0.5951(2) 0.59090(17) 0.0141(5) Uani 1 1 d . . . . .
C26 C 0.4706(5) 0.6437(2) 0.61215(19) 0.0190(6) Uani 1 1 d . . . . .
H30 H 0.569632 0.598278 0.584620 0.028 Uiso 1 1 calc R U . . .
H29 H 0.513559 0.643194 0.674649 0.028 Uiso 1 1 calc R U . . .
H31 H 0.471456 0.720744 0.590810 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1072(5) 0.6628(3) 0.64326(18) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.1706(5) 0.3278(3) 0.73038(19) 0.0197(6) Uani 1 1 d . . . . .
H34 H 0.229140 0.304544 0.788836 0.030 Uiso 1 1 calc R U . . .
H33 H 0.198491 0.269794 0.689373 0.030 Uiso 1 1 calc R U . . .
H32 H 0.017537 0.338870 0.726874 0.030 Uiso 1 1 calc R U . . .
H35 H 0.354(7) 0.668(4) 0.394(3) 0.024(10) 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 C17 1.386(3) . ?
O1 H35 0.85(5) . ?
O2 C18 1.435(3) . ?
O2 C17 1.441(3) . ?
O3 C22 1.214(4) . ?
O4 C16 1.393(3) . ?
O4 C6 1.448(3) . ?
O5 C16 1.447(3) . ?
O5 C25 1.448(3) . ?
O6 C27 1.213(4) . ?
N1 C5 1.264(4) . ?
N1 C6 1.464(3) . ?
C1 C12 1.337(5) . ?
C1 C2 1.507(4) . ?
C1 H1 0.9500 . ?
C2 C28 1.540(4) . ?
C2 C13 1.552(4) . ?
C2 C3 1.572(3) . ?
C3 C4 1.544(4) . ?
C3 C14 1.564(4) . ?
C3 C25 1.581(4) . ?
C4 C5 1.497(4) . ?
C4 H28 0.9900 . ?
C4 H27 0.9900 . ?
C5 C16 1.500(4) . ?
C6 C7 1.545(3) . ?
C6 C17 1.549(3) . ?
C7 C8 1.530(3) . ?
C7 H23 0.9900 . ?
C7 H22 0.9900 . ?
C8 C9 1.558(3) . ?
C8 C19 1.564(3) . ?
C8 C18 1.564(4) . ?
C9 C10 1.519(4) . ?
C9 C23 1.542(4) . ?
C9 C21 1.552(4) . ?
C10 C11 1.332(5) . ?
C10 H18 0.9500 . ?
C11 C22 1.484(4) . ?
C11 H2 0.9500 . ?
C12 C27 1.478(4) . ?
C12 H3 0.9500 . ?
C13 H6 0.9800 . ?
C13 H5 0.9800 . ?
C13 H4 0.9800 . ?
C14 C15 1.556(4) . ?
C14 H8 0.9900 . ?
C14 H7 0.9900 . ?
C15 C16 1.509(3) . ?
C15 H10 0.9900 . ?
C15 H9 0.9900 . ?
C17 C20 1.510(4) . ?
C18 C24 1.535(4) . ?
C18 C22 1.535(3) . ?
C19 C20 1.545(4) . ?
C19 H12 0.9900 . ?
C19 H11 0.9900 . ?
C20 H14 0.9900 . ?
C20 H13 0.9900 . ?
C21 H16 0.9800 . ?
C21 H15 0.9800 . ?
C21 H17 0.9800 . ?
C23 H21 0.9800 . ?
C23 H19 0.9800 . ?
C23 H20 0.9800 . ?
C24 H24 0.9800 . ?
C24 H26 0.9800 . ?
C24 H25 0.9800 . ?
C25 C26 1.527(4) . ?
C25 C27 1.534(4) . ?
C26 H30 0.9800 . ?
C26 H29 0.9800 . ?
C26 H31 0.9800 . ?
C28 H34 0.9800 . ?
C28 H33 0.9800 . ?
C28 H32 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 H35 107(3) . . ?
C18 O2 C17 114.6(2) . . ?
C16 O4 C6 107.75(19) . . ?
C16 O5 C25 112.9(2) . . ?
C5 N1 C6 106.9(2) . . ?
C12 C1 C2 126.5(3) . . ?
C12 C1 H1 116.8 . . ?
C2 C1 H1 116.8 . . ?
C1 C2 C28 107.3(2) . . ?
C1 C2 C13 108.2(2) . . ?
C28 C2 C13 105.9(2) . . ?
C1 C2 C3 110.4(2) . . ?
C28 C2 C3 111.0(2) . . ?
C13 C2 C3 113.8(2) . . ?
C4 C3 C14 106.9(2) . . ?
C4 C3 C2 112.9(2) . . ?
C14 C3 C2 109.8(2) . . ?
C4 C3 C25 108.7(2) . . ?
C14 C3 C25 105.9(2) . . ?
C2 C3 C25 112.3(2) . . ?
C5 C4 C3 106.3(2) . . ?
C5 C4 H28 110.5 . . ?
C3 C4 H28 110.5 . . ?
C5 C4 H27 110.5 . . ?
C3 C4 H27 110.5 . . ?
H28 C4 H27 108.7 . . ?
N1 C5 C4 131.1(3) . . ?
N1 C5 C16 113.7(2) . . ?
C4 C5 C16 114.7(2) . . ?
O4 C6 N1 107.55(19) . . ?
O4 C6 C7 109.9(2) . . ?
N1 C6 C7 112.8(2) . . ?
O4 C6 C17 108.5(2) . . ?
N1 C6 C17 109.1(2) . . ?
C7 C6 C17 108.9(2) . . ?
C8 C7 C6 110.1(2) . . ?
C8 C7 H23 109.6 . . ?
C6 C7 H23 109.6 . . ?
C8 C7 H22 109.6 . . ?
C6 C7 H22 109.6 . . ?
H23 C7 H22 108.2 . . ?
C7 C8 C9 114.5(2) . . ?
C7 C8 C19 106.2(2) . . ?
C9 C8 C19 109.4(2) . . ?
C7 C8 C18 107.5(2) . . ?
C9 C8 C18 112.2(2) . . ?
C19 C8 C18 106.7(2) . . ?
C10 C9 C23 106.8(2) . . ?
C10 C9 C21 108.6(2) . . ?
C23 C9 C21 105.4(2) . . ?
C10 C9 C8 109.5(2) . . ?
C23 C9 C8 111.8(2) . . ?
C21 C9 C8 114.4(2) . . ?
C11 C10 C9 125.4(3) . . ?
C11 C10 H18 117.3 . . ?
C9 C10 H18 117.3 . . ?
C10 C11 C22 122.8(3) . . ?
C10 C11 H2 118.6 . . ?
C22 C11 H2 118.6 . . ?
C1 C12 C27 121.8(3) . . ?
C1 C12 H3 119.1 . . ?
C27 C12 H3 119.1 . . ?
C2 C13 H6 109.5 . . ?
C2 C13 H5 109.5 . . ?
H6 C13 H5 109.5 . . ?
C2 C13 H4 109.5 . . ?
H6 C13 H4 109.5 . . ?
H5 C13 H4 109.5 . . ?
C15 C14 C3 112.1(2) . . ?
C15 C14 H8 109.2 . . ?
C3 C14 H8 109.2 . . ?
C15 C14 H7 109.2 . . ?
C3 C14 H7 109.2 . . ?
H8 C14 H7 107.9 . . ?
C16 C15 C14 105.9(2) . . ?
C16 C15 H10 110.6 . . ?
C14 C15 H10 110.6 . . ?
C16 C15 H9 110.6 . . ?
C14 C15 H9 110.6 . . ?
H10 C15 H9 108.7 . . ?
O4 C16 O5 108.2(2) . . ?
O4 C16 C5 103.7(2) . . ?
O5 C16 C5 105.7(2) . . ?
O4 C16 C15 115.5(2) . . ?
O5 C16 C15 108.2(2) . . ?
C5 C16 C15 114.9(2) . . ?
O1 C17 O2 107.6(2) . . ?
O1 C17 C20 110.5(2) . . ?
O2 C17 C20 108.9(2) . . ?
O1 C17 C6 112.2(2) . . ?
O2 C17 C6 107.3(2) . . ?
C20 C17 C6 110.3(2) . . ?
O2 C18 C24 103.3(2) . . ?
O2 C18 C22 112.3(2) . . ?
C24 C18 C22 105.7(2) . . ?
O2 C18 C8 109.5(2) . . ?
C24 C18 C8 118.3(2) . . ?
C22 C18 C8 107.8(2) . . ?
C20 C19 C8 110.3(2) . . ?
C20 C19 H12 109.6 . . ?
C8 C19 H12 109.6 . . ?
C20 C19 H11 109.6 . . ?
C8 C19 H11 109.6 . . ?
H12 C19 H11 108.1 . . ?
C17 C20 C19 108.0(2) . . ?
C17 C20 H14 110.1 . . ?
C19 C20 H14 110.1 . . ?
C17 C20 H13 110.1 . . ?
C19 C20 H13 110.1 . . ?
H14 C20 H13 108.4 . . ?
C9 C21 H16 109.5 . . ?
C9 C21 H15 109.5 . . ?
H16 C21 H15 109.5 . . ?
C9 C21 H17 109.5 . . ?
H16 C21 H17 109.5 . . ?
H15 C21 H17 109.5 . . ?
O3 C22 C11 122.5(2) . . ?
O3 C22 C18 123.6(2) . . ?
C11 C22 C18 113.7(2) . . ?
C9 C23 H21 109.5 . . ?
C9 C23 H19 109.5 . . ?
H21 C23 H19 109.5 . . ?
C9 C23 H20 109.5 . . ?
H21 C23 H20 109.5 . . ?
H19 C23 H20 109.5 . . ?
C18 C24 H24 109.5 . . ?
C18 C24 H26 109.5 . . ?
H24 C24 H26 109.5 . . ?
C18 C24 H25 109.5 . . ?
H24 C24 H25 109.5 . . ?
H26 C24 H25 109.5 . . ?
O5 C25 C26 105.5(2) . . ?
O5 C25 C27 108.5(2) . . ?
C26 C25 C27 106.4(2) . . ?
O5 C25 C3 110.3(2) . . ?
C26 C25 C3 117.3(2) . . ?
C27 C25 C3 108.4(2) . . ?
C25 C26 H30 109.5 . . ?
C25 C26 H29 109.5 . . ?
H30 C26 H29 109.5 . . ?
C25 C26 H31 109.5 . . ?
H30 C26 H31 109.5 . . ?
H29 C26 H31 109.5 . . ?
O6 C27 C12 122.3(3) . . ?
O6 C27 C25 122.7(3) . . ?
C12 C27 C25 114.9(2) . . ?
C2 C28 H34 109.5 . . ?
C2 C28 H33 109.5 . . ?
H34 C28 H33 109.5 . . ?
C2 C28 H32 109.5 . . ?
H34 C28 H32 109.5 . . ?
H33 C28 H32 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
C12 C1 C2 C28 -131.9(3) . . . . ?
C12 C1 C2 C13 114.3(3) . . . . ?
C12 C1 C2 C3 -10.8(4) . . . . ?
C1 C2 C3 C4 163.3(2) . . . . ?
C28 C2 C3 C4 -77.9(3) . . . . ?
C13 C2 C3 C4 41.5(3) . . . . ?
C1 C2 C3 C14 -77.5(3) . . . . ?
C28 C2 C3 C14 41.3(3) . . . . ?
C13 C2 C3 C14 160.6(2) . . . . ?
C1 C2 C3 C25 40.0(3) . . . . ?
C28 C2 C3 C25 158.8(2) . . . . ?
C13 C2 C3 C25 -81.8(3) . . . . ?
C14 C3 C4 C5 62.1(3) . . . . ?
C2 C3 C4 C5 -177.0(2) . . . . ?
C25 C3 C4 C5 -51.8(3) . . . . ?
C6 N1 C5 C4 -174.2(3) . . . . ?
C6 N1 C5 C16 -2.6(3) . . . . ?
C3 C4 C5 N1 164.8(3) . . . . ?
C3 C4 C5 C16 -6.6(3) . . . . ?
C16 O4 C6 N1 4.7(3) . . . . ?
C16 O4 C6 C7 127.8(2) . . . . ?
C16 O4 C6 C17 -113.2(2) . . . . ?
C5 N1 C6 O4 -1.2(3) . . . . ?
C5 N1 C6 C7 -122.6(2) . . . . ?
C5 N1 C6 C17 116.3(2) . . . . ?
O4 C6 C7 C8 130.6(2) . . . . ?
N1 C6 C7 C8 -109.4(2) . . . . ?
C17 C6 C7 C8 11.9(3) . . . . ?
C6 C7 C8 C9 172.2(2) . . . . ?
C6 C7 C8 C19 51.4(3) . . . . ?
C6 C7 C8 C18 -62.5(3) . . . . ?
C7 C8 C9 C10 166.2(2) . . . . ?
C19 C8 C9 C10 -74.7(3) . . . . ?
C18 C8 C9 C10 43.5(3) . . . . ?
C7 C8 C9 C23 -75.6(3) . . . . ?
C19 C8 C9 C23 43.4(3) . . . . ?
C18 C8 C9 C23 161.6(2) . . . . ?
C7 C8 C9 C21 44.1(3) . . . . ?
C19 C8 C9 C21 163.1(2) . . . . ?
C18 C8 C9 C21 -78.7(3) . . . . ?
C23 C9 C10 C11 -132.9(3) . . . . ?
C21 C9 C10 C11 113.8(3) . . . . ?
C8 C9 C10 C11 -11.8(4) . . . . ?
C9 C10 C11 C22 -1.9(5) . . . . ?
C2 C1 C12 C27 -0.6(5) . . . . ?
C4 C3 C14 C15 -64.5(3) . . . . ?
C2 C3 C14 C15 172.7(2) . . . . ?
C25 C3 C14 C15 51.3(3) . . . . ?
C3 C14 C15 C16 6.8(3) . . . . ?
C6 O4 C16 O5 106.1(2) . . . . ?
C6 O4 C16 C5 -5.8(3) . . . . ?
C6 O4 C16 C15 -132.5(2) . . . . ?
C25 O5 C16 O4 -170.10(19) . . . . ?
C25 O5 C16 C5 -59.5(3) . . . . ?
C25 O5 C16 C15 64.1(3) . . . . ?
N1 C5 C16 O4 5.5(3) . . . . ?
C4 C5 C16 O4 178.5(2) . . . . ?
N1 C5 C16 O5 -108.2(2) . . . . ?
C4 C5 C16 O5 64.8(3) . . . . ?
N1 C5 C16 C15 132.6(2) . . . . ?
C4 C5 C16 C15 -54.4(3) . . . . ?
C14 C15 C16 O4 172.1(2) . . . . ?
C14 C15 C16 O5 -66.5(3) . . . . ?
C14 C15 C16 C5 51.4(3) . . . . ?
C18 O2 C17 O1 170.3(2) . . . . ?
C18 O2 C17 C20 50.6(3) . . . . ?
C18 O2 C17 C6 -68.8(3) . . . . ?
O4 C6 C17 O1 49.4(3) . . . . ?
N1 C6 C17 O1 -67.5(3) . . . . ?
C7 C6 C17 O1 169.0(2) . . . . ?
O4 C6 C17 O2 -68.5(2) . . . . ?
N1 C6 C17 O2 174.6(2) . . . . ?
C7 C6 C17 O2 51.1(3) . . . . ?
O4 C6 C17 C20 173.0(2) . . . . ?
N1 C6 C17 C20 56.1(3) . . . . ?
C7 C6 C17 C20 -67.4(3) . . . . ?
C17 O2 C18 C24 142.6(2) . . . . ?
C17 O2 C18 C22 -104.0(2) . . . . ?
C17 O2 C18 C8 15.7(3) . . . . ?
C7 C8 C18 O2 49.2(3) . . . . ?
C9 C8 C18 O2 175.8(2) . . . . ?
C19 C8 C18 O2 -64.4(2) . . . . ?
C7 C8 C18 C24 -68.6(3) . . . . ?
C9 C8 C18 C24 58.0(3) . . . . ?
C19 C8 C18 C24 177.8(2) . . . . ?
C7 C8 C18 C22 171.6(2) . . . . ?
C9 C8 C18 C22 -61.7(3) . . . . ?
C19 C8 C18 C22 58.1(2) . . . . ?
C7 C8 C19 C20 -69.7(3) . . . . ?
C9 C8 C19 C20 166.3(2) . . . . ?
C18 C8 C19 C20 44.8(3) . . . . ?
O1 C17 C20 C19 174.2(2) . . . . ?
O2 C17 C20 C19 -67.9(3) . . . . ?
C6 C17 C20 C19 49.6(3) . . . . ?
C8 C19 C20 C17 16.6(3) . . . . ?
C10 C11 C22 O3 166.5(3) . . . . ?
C10 C11 C22 C18 -17.0(4) . . . . ?
O2 C18 C22 O3 -16.0(4) . . . . ?
C24 C18 C22 O3 95.9(3) . . . . ?
C8 C18 C22 O3 -136.7(3) . . . . ?
O2 C18 C22 C11 167.5(2) . . . . ?
C24 C18 C22 C11 -80.6(3) . . . . ?
C8 C18 C22 C11 46.8(3) . . . . ?
C16 O5 C25 C26 128.7(2) . . . . ?
C16 O5 C25 C27 -117.7(2) . . . . ?
C16 O5 C25 C3 1.0(3) . . . . ?
C4 C3 C25 O5 57.7(3) . . . . ?
C14 C3 C25 O5 -56.9(3) . . . . ?
C2 C3 C25 O5 -176.7(2) . . . . ?
C4 C3 C25 C26 -63.1(3) . . . . ?
C14 C3 C25 C26 -177.7(2) . . . . ?
C2 C3 C25 C26 62.5(3) . . . . ?
C4 C3 C25 C27 176.4(2) . . . . ?
C14 C3 C25 C27 61.8(3) . . . . ?
C2 C3 C25 C27 -58.0(3) . . . . ?
C1 C12 C27 O6 164.2(3) . . . . ?
C1 C12 C27 C25 -18.6(4) . . . . ?
O5 C25 C27 O6 -16.5(4) . . . . ?
C26 C25 C27 O6 96.6(3) . . . . ?
C3 C25 C27 O6 -136.4(3) . . . . ?
O5 C25 C27 C12 166.2(2) . . . . ?
C26 C25 C27 C12 -80.7(3) . . . . ?
C3 C25 C27 C12 46.4(3) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.053



