# Electronic Supplementary Material (ESI) for ChemComm.
# 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_wkx004
_database_code_depnum_ccdc_archive 'CCDC 2055996'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-01-14 deposited with the CCDC.	2021-08-03 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         'C26 H32 N2 O8'
_chemical_formula_sum            'C26 H32 N2 O8'
_chemical_formula_weight         500.53

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      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                   10.2902(3)
_cell_length_b                   13.8257(4)
_cell_length_c                   18.5139(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2633.96(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9254
_cell_measurement_theta_min      6.84
_cell_measurement_theta_max      72.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7650
_exptl_absorpt_correction_T_max  0.9043
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59028
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         6.403
_diffrn_reflns_theta_max         72.364
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5198
_reflns_number_gt                5182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_max     0.997
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.4353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2238 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(13)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5198
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.83883(13) 0.82965(10) 0.76680(6) 0.0354(3) Uani 1 1 d . . . . .
O2 O 0.85426(18) 0.90700(13) 0.66051(8) 0.0609(5) Uani 1 1 d . . . . .
O3 O 0.67607(13) 0.68180(9) 0.77311(6) 0.0361(3) Uani 1 1 d . . . . .
O4 O 0.83403(12) 0.55220(10) 0.57711(7) 0.0360(3) Uani 1 1 d . . . . .
O5 O 0.64863(11) 0.50218(8) 0.52328(6) 0.0247(2) Uani 1 1 d . . . . .
O6 O 0.41420(10) 0.53864(8) 0.62902(6) 0.0234(2) Uani 1 1 d . . . . .
O7 O 0.51261(14) 0.40873(9) 0.77785(7) 0.0359(3) Uani 1 1 d . . . . .
O8 O 0.62642(15) 0.33333(9) 0.62768(8) 0.0424(3) Uani 1 1 d . . . . .
N1 N 0.71130(12) 0.78362(9) 0.67430(7) 0.0213(3) Uani 1 1 d . . . . .
N2 N 0.44047(14) 0.56227(10) 0.74822(7) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.95410(17) 0.87895(14) 0.79927(10) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.9314(3) 0.98703(17) 0.80070(16) 0.0618(7) Uani 1 1 d . . . . .
H2A H 0.998241 1.018012 0.830473 0.093 Uiso 1 1 calc R U . . .
H2B H 0.845435 1.000457 0.821162 0.093 Uiso 1 1 calc R U . . .
H2C H 0.935811 1.012635 0.751406 0.093 Uiso 1 1 calc R U . . .
C3 C 0.9579(3) 0.8380(3) 0.87409(14) 0.0893(13) Uani 1 1 d . . . . .
H3A H 1.036560 0.860346 0.898778 0.134 Uiso 1 1 calc R U . . .
H3B H 0.958425 0.767156 0.871525 0.134 Uiso 1 1 calc R U . . .
H3C H 0.881093 0.859529 0.900951 0.134 Uiso 1 1 calc R U . . .
C4 C 1.0739(2) 0.8530(2) 0.75693(16) 0.0634(7) Uani 1 1 d . . . . .
H4A H 1.150890 0.878329 0.781699 0.095 Uiso 1 1 calc R U . . .
H4B H 1.068301 0.881257 0.708488 0.095 Uiso 1 1 calc R U . . .
H4C H 1.080610 0.782477 0.753024 0.095 Uiso 1 1 calc R U . . .
C5 C 0.80833(16) 0.84656(12) 0.69917(9) 0.0264(3) Uani 1 1 d . . . . .
C6 C 0.65814(15) 0.70388(11) 0.71102(8) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.57798(15) 0.64594(11) 0.65603(8) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.64084(15) 0.54310(11) 0.64713(8) 0.0207(3) Uani 1 1 d . . . . .
H8A H 0.698699 0.530396 0.689473 0.025 Uiso 1 1 calc R U . . .
C9 C 0.72010(15) 0.53315(11) 0.57830(8) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.70858(19) 0.48193(13) 0.45144(9) 0.0320(4) Uani 1 1 d . . . . .
C11 C 0.7642(2) 0.57381(16) 0.41966(11) 0.0407(4) Uani 1 1 d . . . . .
H11A H 0.796985 0.560715 0.370934 0.061 Uiso 1 1 calc R U . . .
H11B H 0.835498 0.596964 0.450186 0.061 Uiso 1 1 calc R U . . .
H11C H 0.696115 0.623273 0.417260 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5932(2) 0.44599(17) 0.40831(10) 0.0471(5) Uani 1 1 d . . . . .
H12A H 0.621580 0.428491 0.359507 0.071 Uiso 1 1 calc R U . . .
H12B H 0.527448 0.497126 0.405413 0.071 Uiso 1 1 calc R U . . .
H12C H 0.555879 0.389092 0.432120 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8096(3) 0.40241(18) 0.45959(11) 0.0556(7) Uani 1 1 d . . . . .
H13A H 0.835623 0.379237 0.411703 0.083 Uiso 1 1 calc R U . . .
H13B H 0.772535 0.348737 0.487356 0.083 Uiso 1 1 calc R U . . .
H13C H 0.885783 0.428005 0.484971 0.083 Uiso 1 1 calc R U . . .
C21 C 0.65846(15) 0.78942(11) 0.60297(8) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.57962(14) 0.70984(11) 0.59027(8) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.51298(16) 0.70119(12) 0.52529(9) 0.0275(3) Uani 1 1 d . . . . .
H23A H 0.458854 0.646840 0.516318 0.033 Uiso 1 1 calc R U . . .
C24 C 0.52690(18) 0.77342(13) 0.47369(9) 0.0322(4) Uani 1 1 d . . . . .
H24A H 0.481551 0.768857 0.429127 0.039 Uiso 1 1 calc R U . . .
C25 C 0.60659(19) 0.85192(13) 0.48706(9) 0.0331(4) Uani 1 1 d . . . . .
H25A H 0.615384 0.900503 0.451105 0.040 Uiso 1 1 calc R U . . .
C26 C 0.67429(17) 0.86172(12) 0.55174(9) 0.0291(3) Uani 1 1 d . . . . .
H26A H 0.729133 0.915748 0.560454 0.035 Uiso 1 1 calc R U . . .
C31 C 0.43592(15) 0.61589(11) 0.67973(9) 0.0235(3) Uani 1 1 d . . . . .
C32 C 0.33330(17) 0.69277(12) 0.67688(11) 0.0329(4) Uani 1 1 d . . . . .
H32A H 0.357867 0.746374 0.708704 0.049 Uiso 1 1 calc R U . . .
H32B H 0.250124 0.665652 0.692835 0.049 Uiso 1 1 calc R U . . .
H32C H 0.324831 0.716531 0.627230 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4007(2) 0.59705(15) 0.81903(10) 0.0402(4) Uani 1 1 d . . . . .
H33A H 0.438124 0.661251 0.827506 0.060 Uiso 1 1 calc R U . . .
H33B H 0.431596 0.552197 0.856252 0.060 Uiso 1 1 calc R U . . .
H33C H 0.305727 0.601146 0.821021 0.060 Uiso 1 1 calc R U . . .
C34 C 0.49064(16) 0.47378(11) 0.73545(9) 0.0260(3) Uani 1 1 d . . . . .
C35 C 0.51830(15) 0.47790(11) 0.65346(8) 0.0223(3) Uani 1 1 d . . . . .
C36 C 0.52805(18) 0.37931(12) 0.61858(9) 0.0297(4) Uani 1 1 d . . . . .
C37 C 0.4125(2) 0.34235(14) 0.57930(12) 0.0450(5) Uani 1 1 d . . . . .
H37A H 0.382597 0.391243 0.544753 0.067 Uiso 1 1 calc R U . . .
H37B H 0.342849 0.328371 0.613886 0.067 Uiso 1 1 calc R U . . .
H37C H 0.435622 0.283036 0.553332 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.312(2) . ?
O1 C1 1.4942(19) . ?
O2 C5 1.197(2) . ?
O3 C6 1.204(2) . ?
O4 C9 1.202(2) . ?
O5 C9 1.3273(19) . ?
O5 C10 1.4926(19) . ?
O6 C35 1.4344(18) . ?
O6 C31 1.4395(18) . ?
O7 C34 1.215(2) . ?
O8 C36 1.207(2) . ?
N1 C5 1.402(2) . ?
N1 C6 1.406(2) . ?
N1 C21 1.4305(19) . ?
N2 C34 1.349(2) . ?
N2 C33 1.455(2) . ?
N2 C31 1.470(2) . ?
C1 C3 1.497(3) . ?
C1 C4 1.504(3) . ?
C1 C2 1.513(3) . ?
C6 C7 1.536(2) . ?
C7 C22 1.504(2) . ?
C7 C8 1.571(2) . ?
C7 C31 1.582(2) . ?
C8 C9 1.519(2) . ?
C8 C35 1.554(2) . ?
C10 C11 1.512(3) . ?
C10 C12 1.515(3) . ?
C10 C13 1.521(3) . ?
C21 C22 1.387(2) . ?
C21 C26 1.388(2) . ?
C22 C23 1.390(2) . ?
C23 C24 1.389(2) . ?
C24 C25 1.383(3) . ?
C25 C26 1.392(2) . ?
C31 C32 1.499(2) . ?
C34 C35 1.545(2) . ?
C35 C36 1.512(2) . ?
C36 C37 1.485(3) . ?

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
C5 O1 C1 119.51(13) . . ?
C9 O5 C10 121.02(13) . . ?
C35 O6 C31 96.47(11) . . ?
C5 N1 C6 127.23(13) . . ?
C5 N1 C21 122.61(13) . . ?
C6 N1 C21 110.03(12) . . ?
C34 N2 C33 124.42(15) . . ?
C34 N2 C31 108.58(13) . . ?
C33 N2 C31 126.99(14) . . ?
O1 C1 C3 102.72(15) . . ?
O1 C1 C4 109.40(15) . . ?
C3 C1 C4 111.7(2) . . ?
O1 C1 C2 109.58(16) . . ?
C3 C1 C2 111.2(2) . . ?
C4 C1 C2 111.8(2) . . ?
O2 C5 O1 126.90(16) . . ?
O2 C5 N1 121.20(15) . . ?
O1 C5 N1 111.91(14) . . ?
O3 C6 N1 126.94(14) . . ?
O3 C6 C7 125.68(14) . . ?
N1 C6 C7 107.30(12) . . ?
C22 C7 C6 102.95(12) . . ?
C22 C7 C8 116.24(12) . . ?
C6 C7 C8 108.70(12) . . ?
C22 C7 C31 112.90(12) . . ?
C6 C7 C31 116.71(12) . . ?
C8 C7 C31 99.90(11) . . ?
C9 C8 C35 116.50(13) . . ?
C9 C8 C7 113.03(12) . . ?
C35 C8 C7 100.54(12) . . ?
O4 C9 O5 126.67(15) . . ?
O4 C9 C8 121.28(15) . . ?
O5 C9 C8 112.05(13) . . ?
O5 C10 C11 110.21(14) . . ?
O5 C10 C12 101.97(15) . . ?
C11 C10 C12 111.53(16) . . ?
O5 C10 C13 109.26(14) . . ?
C11 C10 C13 112.78(18) . . ?
C12 C10 C13 110.55(18) . . ?
C22 C21 C26 121.62(14) . . ?
C22 C21 N1 109.53(13) . . ?
C26 C21 N1 128.82(14) . . ?
C21 C22 C23 120.23(15) . . ?
C21 C22 C7 109.58(13) . . ?
C23 C22 C7 130.12(14) . . ?
C24 C23 C22 118.85(16) . . ?
C25 C24 C23 120.15(16) . . ?
C24 C25 C26 121.82(16) . . ?
C21 C26 C25 117.33(16) . . ?
O6 C31 N2 101.15(11) . . ?
O6 C31 C32 113.19(13) . . ?
N2 C31 C32 114.24(14) . . ?
O6 C31 C7 99.06(12) . . ?
N2 C31 C7 110.02(12) . . ?
C32 C31 C7 117.06(13) . . ?
O7 C34 N2 129.02(15) . . ?
O7 C34 C35 128.87(15) . . ?
N2 C34 C35 102.07(13) . . ?
O6 C35 C36 116.27(13) . . ?
O6 C35 C34 101.18(12) . . ?
C36 C35 C34 113.49(13) . . ?
O6 C35 C8 104.03(11) . . ?
C36 C35 C8 115.90(14) . . ?
C34 C35 C8 104.17(12) . . ?
O8 C36 C37 123.98(16) . . ?
O8 C36 C35 118.09(16) . . ?
C37 C36 C35 117.80(16) . . ?

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
C5 O1 C1 C3 -177.9(2) . . . . ?
C5 O1 C1 C4 -59.0(2) . . . . ?
C5 O1 C1 C2 63.9(2) . . . . ?
C1 O1 C5 O2 -9.2(3) . . . . ?
C1 O1 C5 N1 170.61(14) . . . . ?
C6 N1 C5 O2 173.25(18) . . . . ?
C21 N1 C5 O2 -2.1(3) . . . . ?
C6 N1 C5 O1 -6.6(2) . . . . ?
C21 N1 C5 O1 178.04(14) . . . . ?
C5 N1 C6 O3 8.8(3) . . . . ?
C21 N1 C6 O3 -175.35(16) . . . . ?
C5 N1 C6 C7 -168.09(14) . . . . ?
C21 N1 C6 C7 7.75(16) . . . . ?
O3 C6 C7 C22 175.72(16) . . . . ?
N1 C6 C7 C22 -7.33(15) . . . . ?
O3 C6 C7 C8 -60.5(2) . . . . ?
N1 C6 C7 C8 116.50(13) . . . . ?
O3 C6 C7 C31 51.5(2) . . . . ?
N1 C6 C7 C31 -131.57(13) . . . . ?
C22 C7 C8 C9 12.95(18) . . . . ?
C6 C7 C8 C9 -102.56(14) . . . . ?
C31 C7 C8 C9 134.71(12) . . . . ?
C22 C7 C8 C35 -111.96(14) . . . . ?
C6 C7 C8 C35 132.53(12) . . . . ?
C31 C7 C8 C35 9.79(14) . . . . ?
C10 O5 C9 O4 3.5(2) . . . . ?
C10 O5 C9 C8 -176.50(12) . . . . ?
C35 C8 C9 O4 -154.12(15) . . . . ?
C7 C8 C9 O4 90.15(18) . . . . ?
C35 C8 C9 O5 25.90(18) . . . . ?
C7 C8 C9 O5 -89.83(15) . . . . ?
C9 O5 C10 C11 -63.41(19) . . . . ?
C9 O5 C10 C12 178.05(15) . . . . ?
C9 O5 C10 C13 61.0(2) . . . . ?
C5 N1 C21 C22 171.06(14) . . . . ?
C6 N1 C21 C22 -5.01(16) . . . . ?
C5 N1 C21 C26 -11.1(2) . . . . ?
C6 N1 C21 C26 172.88(16) . . . . ?
C26 C21 C22 C23 -0.6(2) . . . . ?
N1 C21 C22 C23 177.48(14) . . . . ?
C26 C21 C22 C7 -178.10(14) . . . . ?
N1 C21 C22 C7 -0.03(16) . . . . ?
C6 C7 C22 C21 4.47(16) . . . . ?
C8 C7 C22 C21 -114.23(14) . . . . ?
C31 C7 C22 C21 131.18(13) . . . . ?
C6 C7 C22 C23 -172.72(16) . . . . ?
C8 C7 C22 C23 68.6(2) . . . . ?
C31 C7 C22 C23 -46.0(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C7 C22 C23 C24 176.93(16) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C22 C21 C26 C25 0.7(2) . . . . ?
N1 C21 C26 C25 -176.97(15) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C35 O6 C31 N2 -51.02(13) . . . . ?
C35 O6 C31 C32 -173.68(14) . . . . ?
C35 O6 C31 C7 61.60(12) . . . . ?
C34 N2 C31 O6 31.91(16) . . . . ?
C33 N2 C31 O6 -149.17(16) . . . . ?
C34 N2 C31 C32 153.83(14) . . . . ?
C33 N2 C31 C32 -27.2(2) . . . . ?
C34 N2 C31 C7 -72.13(15) . . . . ?
C33 N2 C31 C7 106.79(18) . . . . ?
C22 C7 C31 O6 80.41(14) . . . . ?
C6 C7 C31 O6 -160.59(12) . . . . ?
C8 C7 C31 O6 -43.71(13) . . . . ?
C22 C7 C31 N2 -174.14(12) . . . . ?
C6 C7 C31 N2 -55.13(16) . . . . ?
C8 C7 C31 N2 61.75(14) . . . . ?
C22 C7 C31 C32 -41.54(19) . . . . ?
C6 C7 C31 C32 77.46(18) . . . . ?
C8 C7 C31 C32 -165.66(14) . . . . ?
C33 N2 C34 O7 -0.5(3) . . . . ?
C31 N2 C34 O7 178.48(17) . . . . ?
C33 N2 C34 C35 -178.25(16) . . . . ?
C31 N2 C34 C35 0.71(16) . . . . ?
C31 O6 C35 C36 174.94(13) . . . . ?
C31 O6 C35 C34 51.52(13) . . . . ?
C31 O6 C35 C8 -56.34(13) . . . . ?
O7 C34 C35 O6 148.97(17) . . . . ?
N2 C34 C35 O6 -33.26(14) . . . . ?
O7 C34 C35 C36 23.7(2) . . . . ?
N2 C34 C35 C36 -158.56(14) . . . . ?
O7 C34 C35 C8 -103.28(19) . . . . ?
N2 C34 C35 C8 74.49(15) . . . . ?
C9 C8 C35 O6 -95.36(14) . . . . ?
C7 C8 C35 O6 27.14(14) . . . . ?
C9 C8 C35 C36 33.58(19) . . . . ?
C7 C8 C35 C36 156.09(13) . . . . ?
C9 C8 C35 C34 159.01(13) . . . . ?
C7 C8 C35 C34 -78.48(13) . . . . ?
O6 C35 C36 O8 166.79(15) . . . . ?
C34 C35 C36 O8 -76.4(2) . . . . ?
C8 C35 C36 O8 44.1(2) . . . . ?
O6 C35 C36 C37 -17.2(2) . . . . ?
C34 C35 C36 C37 99.57(18) . . . . ?
C8 C35 C36 C37 -139.90(16) . . . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Ether'
####################################################################### 
# 
# 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_wkx008
_database_code_depnum_ccdc_archive 'CCDC 2081111'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-08-03 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         'C28 H38 N2 O8, C H4 O'
_chemical_formula_sum            'C29 H42 N2 O9'
_chemical_formula_weight         562.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.7907(5)
_cell_length_b                   11.0235(6)
_cell_length_c                   14.4145(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.747(2)
_cell_angle_gamma                90
_cell_volume                     1481.69(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9350
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      68.26

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.743
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31232
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.742
_diffrn_reflns_theta_max         68.376
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5382
_reflns_number_gt                5310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.989

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+0.1916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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 2451 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5382
_refine_ls_number_parameters     412
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.110
_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 1.05726(16) 0.82451(13) 0.51427(10) 0.0233(3) Uani 1 1 d D . . . .
H1O H 1.033(2) 0.8950(19) 0.5036(16) 0.011(5) Uiso 1 1 d D . . . .
O2 O 0.99231(15) 0.56195(13) 0.51664(10) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.81124(14) 0.79479(11) 0.58975(9) 0.0175(3) Uani 1 1 d . . . . .
O4 O 1.0120(2) 0.86389(15) 0.79784(12) 0.0401(4) Uani 1 1 d . . . . .
O5 O 1.04577(19) 0.69202(15) 0.88529(10) 0.0339(4) Uani 1 1 d . . . . .
O6 O 0.86106(15) 0.44035(13) 0.75053(11) 0.0238(3) Uani 1 1 d D . . . .
H6O H 0.857(4) 0.375(3) 0.717(2) 0.051(9) Uiso 1 1 d D . . . .
O7 O 0.56222(17) 0.32485(14) 0.71060(12) 0.0311(4) Uani 1 1 d . . . . .
O8 O 0.45594(16) 0.43066(15) 0.80555(11) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.76645(17) 0.60824(14) 0.52510(11) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.64075(18) 0.51222(15) 0.76605(12) 0.0207(3) Uani 1 1 d . . . . .
C1 C 1.2139(2) 0.7376(2) 0.66141(17) 0.0287(5) Uani 1 1 d . . . . .
H1A H 1.293572 0.791269 0.661138 0.043 Uiso 1 1 calc R U . . .
H1B H 1.218232 0.663722 0.624654 0.043 Uiso 1 1 calc R U . . .
H1C H 1.220906 0.716235 0.728698 0.043 Uiso 1 1 calc R U . . .
C2 C 1.0723(2) 0.80245(18) 0.61439(14) 0.0200(4) Uani 1 1 d . . . . .
H2 H 1.072343 0.881719 0.648142 0.024 Uiso 1 1 calc R U . . .
C3 C 0.94442(19) 0.72773(16) 0.61967(13) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.9092(2) 0.62186(17) 0.54601(13) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.6769(2) 0.51882(18) 0.45872(14) 0.0212(4) Uani 1 1 d . . . . .
H5A H 0.678758 0.441255 0.493709 0.025 Uiso 1 1 calc R U . . .
H5B H 0.715805 0.503827 0.403925 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5228(2) 0.5637(2) 0.41918(15) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.459921 0.495197 0.388400 0.033 Uiso 1 1 calc R U . . .
H6B H 0.516878 0.625770 0.368448 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4694(2) 0.6183(2) 0.49926(17) 0.0273(4) Uani 1 1 d . . . . .
H7A H 0.368078 0.643670 0.471516 0.033 Uiso 1 1 calc R U . . .
H7B H 0.474592 0.556644 0.550174 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5615(2) 0.72773(19) 0.54420(14) 0.0219(4) Uani 1 1 d . . . . .
H8A H 0.551640 0.790622 0.493548 0.026 Uiso 1 1 calc R U . . .
H8B H 0.526156 0.762459 0.595950 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7181(2) 0.69483(16) 0.58711(13) 0.0163(4) Uani 1 1 d . . . . .
C10 C 0.77531(19) 0.64706(16) 0.69620(13) 0.0153(4) Uani 1 1 d . . . . .
C11 C 0.94132(19) 0.67114(16) 0.71767(13) 0.0157(4) Uani 1 1 d . . . . .
H11 H 0.994736 0.592485 0.728927 0.019 Uiso 1 1 calc R U . . .
C12 C 1.00294(19) 0.75569(18) 0.80348(14) 0.0199(4) Uani 1 1 d . . . . .
C13 C 1.1057(3) 0.7535(3) 0.98153(15) 0.0384(6) Uani 1 1 d D . . . .
C14X C 0.9879(13) 0.7989(15) 1.0123(12) 0.045(3) Uani 0.42(2) 1 d D . P A 1
H14A H 0.935640 0.860674 0.966203 0.067 Uiso 0.42(2) 1 calc R U P A 1
H14B H 1.025276 0.834763 1.077341 0.067 Uiso 0.42(2) 1 calc R U P A 1
H14C H 0.923012 0.731902 1.014197 0.067 Uiso 0.42(2) 1 calc R U P A 1
C15X C 1.2013(17) 0.6594(10) 1.0449(7) 0.061(4) Uani 0.42(2) 1 d D . P A 1
H15A H 1.244871 0.692646 1.110301 0.092 Uiso 0.42(2) 1 calc R U P A 1
H15B H 1.276950 0.636626 1.016643 0.092 Uiso 0.42(2) 1 calc R U P A 1
H15C H 1.144409 0.587578 1.048929 0.092 Uiso 0.42(2) 1 calc R U P A 1
C16X C 1.2122(12) 0.8635(12) 0.9784(7) 0.046(3) Uani 0.42(2) 1 d D . P A 1
H16A H 1.155948 0.935788 0.951328 0.069 Uiso 0.42(2) 1 calc R U P A 1
H16B H 1.271738 0.840730 0.937479 0.069 Uiso 0.42(2) 1 calc R U P A 1
H16C H 1.273937 0.880932 1.044605 0.069 Uiso 0.42(2) 1 calc R U P A 1
C14Y C 0.9986(13) 0.8456(15) 0.9960(9) 0.065(3) Uani 0.58(2) 1 d D . P A 2
H14D H 1.034515 0.880228 1.061582 0.097 Uiso 0.58(2) 1 calc R U P A 2
H14E H 0.906455 0.805480 0.988213 0.097 Uiso 0.58(2) 1 calc R U P A 2
H14F H 0.985766 0.910394 0.947570 0.097 Uiso 0.58(2) 1 calc R U P A 2
C15Y C 1.116(2) 0.6442(8) 1.0512(5) 0.089(4) Uani 0.58(2) 1 d D . P A 2
H15D H 1.170257 0.578518 1.032897 0.133 Uiso 0.58(2) 1 calc R U P A 2
H15E H 1.019515 0.615616 1.046541 0.133 Uiso 0.58(2) 1 calc R U P A 2
H15F H 1.165323 0.669518 1.118320 0.133 Uiso 0.58(2) 1 calc R U P A 2
C16Y C 1.2436(8) 0.8026(17) 0.9856(6) 0.071(4) Uani 0.58(2) 1 d D . P A 2
H16D H 1.303460 0.738350 0.971412 0.106 Uiso 0.58(2) 1 calc R U P A 2
H16E H 1.290091 0.835335 1.050802 0.106 Uiso 0.58(2) 1 calc R U P A 2
H16F H 1.231051 0.867571 0.937290 0.106 Uiso 0.58(2) 1 calc R U P A 2
C21 C 0.70326(19) 0.71239(18) 0.76060(13) 0.0183(4) Uani 1 1 d . . . . .
C22 C 0.6268(2) 0.63086(19) 0.79933(14) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.5501(2) 0.6704(2) 0.86053(17) 0.0303(5) Uani 1 1 d . . . . .
H23 H 0.501415 0.614711 0.889659 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5471(2) 0.7946(2) 0.87756(17) 0.0345(5) Uani 1 1 d . . . . .
H24 H 0.495901 0.823533 0.919437 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6166(2) 0.8768(2) 0.83534(17) 0.0311(5) Uani 1 1 d . . . . .
H25 H 0.609690 0.961278 0.846278 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6966(2) 0.8359(2) 0.77679(15) 0.0246(4) Uani 1 1 d . . . . .
H26 H 0.745952 0.891699 0.748290 0.030 Uiso 1 1 calc R U . . .
C27 C 0.73984(19) 0.50992(17) 0.70673(13) 0.0169(4) Uani 1 1 d . . . . .
H27 H 0.689095 0.475811 0.640953 0.020 Uiso 1 1 calc R U . . .
C28 C 0.5516(2) 0.41407(19) 0.75705(14) 0.0220(4) Uani 1 1 d . . . . .
C29 C 0.3315(2) 0.3480(2) 0.78939(16) 0.0295(5) Uani 1 1 d . . . . .
C30 C 0.3811(3) 0.2225(3) 0.8281(2) 0.0399(6) Uani 1 1 d . . . . .
H30A H 0.435549 0.185725 0.788527 0.060 Uiso 1 1 calc R U . . .
H30B H 0.297451 0.171958 0.825007 0.060 Uiso 1 1 calc R U . . .
H30C H 0.442224 0.228705 0.895866 0.060 Uiso 1 1 calc R U . . .
C31 C 0.2480(3) 0.4092(3) 0.8494(2) 0.0432(6) Uani 1 1 d . . . . .
H31A H 0.223558 0.492181 0.825851 0.065 Uiso 1 1 calc R U . . .
H31B H 0.306648 0.411326 0.917976 0.065 Uiso 1 1 calc R U . . .
H31C H 0.159770 0.363502 0.843290 0.065 Uiso 1 1 calc R U . . .
C32 C 0.2452(3) 0.3476(3) 0.68203(18) 0.0420(6) Uani 1 1 d . . . . .
H32A H 0.221640 0.431239 0.659727 0.063 Uiso 1 1 calc R U . . .
H32B H 0.156444 0.301553 0.672895 0.063 Uiso 1 1 calc R U . . .
H32C H 0.301773 0.309891 0.644275 0.063 Uiso 1 1 calc R U . . .
O1S O 0.86540(18) 0.23981(15) 0.64128(13) 0.0341(4) Uani 1 1 d D . . . .
H1OS H 0.896(3) 0.249(3) 0.5912(18) 0.037(7) Uiso 1 1 d D . . . .
C1S C 0.9024(3) 0.1225(2) 0.6799(2) 0.0413(6) Uani 1 1 d . . . . .
H1SA H 1.006487 0.117519 0.709926 0.062 Uiso 1 1 calc R U . . .
H1SB H 0.871989 0.062527 0.627425 0.062 Uiso 1 1 calc R U . . .
H1SC H 0.854369 0.106039 0.729080 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.426(2) . ?
O2 C4 1.220(2) . ?
O3 C9 1.423(2) . ?
O3 C3 1.446(2) . ?
O4 C12 1.201(3) . ?
O5 C12 1.326(3) . ?
O5 C13 1.494(3) . ?
O6 C27 1.392(2) . ?
O7 C28 1.212(3) . ?
O8 C28 1.341(2) . ?
O8 C29 1.481(3) . ?
N1 C4 1.345(2) . ?
N1 C5 1.465(2) . ?
N1 C9 1.480(2) . ?
N2 C28 1.371(3) . ?
N2 C22 1.414(3) . ?
N2 C27 1.476(2) . ?
C1 C2 1.523(3) . ?
C2 C3 1.520(3) . ?
C3 C4 1.544(2) . ?
C3 C11 1.553(2) . ?
C5 C6 1.523(3) . ?
C6 C7 1.528(3) . ?
C7 C8 1.527(3) . ?
C8 C9 1.513(3) . ?
C9 C10 1.590(2) . ?
C10 C21 1.509(2) . ?
C10 C27 1.569(3) . ?
C10 C11 1.582(2) . ?
C11 C12 1.519(3) . ?
C13 C16Y 1.438(8) . ?
C13 C14X 1.445(11) . ?
C13 C15X 1.505(8) . ?
C13 C14Y 1.519(9) . ?
C13 C15Y 1.552(8) . ?
C13 C16X 1.608(9) . ?
C21 C26 1.386(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.392(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.390(3) . ?
C29 C30 1.515(4) . ?
C29 C31 1.518(3) . ?
C29 C32 1.520(3) . ?
O1S C1S 1.410(3) . ?

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
C9 O3 C3 97.13(13) . . ?
C12 O5 C13 120.91(18) . . ?
C28 O8 C29 120.37(17) . . ?
C4 N1 C5 126.58(16) . . ?
C4 N1 C9 107.09(15) . . ?
C5 N1 C9 126.20(15) . . ?
C28 N2 C22 129.60(16) . . ?
C28 N2 C27 116.33(16) . . ?
C22 N2 C27 111.16(15) . . ?
O1 C2 C3 108.11(15) . . ?
O1 C2 C1 109.23(16) . . ?
C3 C2 C1 112.06(16) . . ?
O3 C3 C2 112.94(15) . . ?
O3 C3 C4 100.90(14) . . ?
C2 C3 C4 112.96(15) . . ?
O3 C3 C11 102.17(13) . . ?
C2 C3 C11 120.54(16) . . ?
C4 C3 C11 105.04(14) . . ?
O2 C4 N1 128.27(18) . . ?
O2 C4 C3 127.94(17) . . ?
N1 C4 C3 103.75(15) . . ?
N1 C5 C6 110.68(16) . . ?
C5 C6 C7 111.91(17) . . ?
C8 C7 C6 109.72(17) . . ?
C9 C8 C7 112.22(16) . . ?
O3 C9 N1 101.27(14) . . ?
O3 C9 C8 112.75(15) . . ?
N1 C9 C8 112.23(15) . . ?
O3 C9 C10 101.57(13) . . ?
N1 C9 C10 107.62(14) . . ?
C8 C9 C10 119.43(15) . . ?
C21 C10 C27 103.99(15) . . ?
C21 C10 C11 116.40(15) . . ?
C27 C10 C11 112.79(14) . . ?
C21 C10 C9 111.14(14) . . ?
C27 C10 C9 113.17(14) . . ?
C11 C10 C9 99.72(13) . . ?
C12 C11 C3 112.41(15) . . ?
C12 C11 C10 113.06(14) . . ?
C3 C11 C10 101.15(14) . . ?
O4 C12 O5 125.20(19) . . ?
O4 C12 C11 125.00(19) . . ?
O5 C12 C11 109.81(16) . . ?
C16Y C13 O5 107.9(4) . . ?
C14X C13 O5 108.5(7) . . ?
C14X C13 C15X 117.3(7) . . ?
O5 C13 C15X 104.2(4) . . ?
C16Y C13 C14Y 115.0(7) . . ?
O5 C13 C14Y 109.8(5) . . ?
C16Y C13 C15Y 112.9(6) . . ?
O5 C13 C15Y 100.3(4) . . ?
C14Y C13 C15Y 110.0(6) . . ?
C14X C13 C16X 109.4(7) . . ?
O5 C13 C16X 113.0(4) . . ?
C15X C13 C16X 104.4(6) . . ?
C26 C21 C22 120.54(18) . . ?
C26 C21 C10 128.85(19) . . ?
C22 C21 C10 110.38(17) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 N2 110.00(16) . . ?
C23 C22 N2 129.2(2) . . ?
C22 C23 C24 117.7(2) . . ?
C25 C24 C23 121.9(2) . . ?
C24 C25 C26 119.9(2) . . ?
C21 C26 C25 119.1(2) . . ?
O6 C27 N2 111.51(15) . . ?
O6 C27 C10 113.05(15) . . ?
N2 C27 C10 104.09(14) . . ?
O7 C28 O8 126.13(19) . . ?
O7 C28 N2 122.23(17) . . ?
O8 C28 N2 111.63(17) . . ?
O8 C29 C30 110.35(17) . . ?
O8 C29 C31 101.39(19) . . ?
C30 C29 C31 111.3(2) . . ?
O8 C29 C32 109.71(17) . . ?
C30 C29 C32 112.9(2) . . ?
C31 C29 C32 110.6(2) . . ?

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
C9 O3 C3 C2 170.25(15) . . . . ?
C9 O3 C3 C4 49.40(14) . . . . ?
C9 O3 C3 C11 -58.77(15) . . . . ?
O1 C2 C3 O3 -68.87(19) . . . . ?
C1 C2 C3 O3 170.71(16) . . . . ?
O1 C2 C3 C4 44.8(2) . . . . ?
C1 C2 C3 C4 -75.6(2) . . . . ?
O1 C2 C3 C11 170.10(15) . . . . ?
C1 C2 C3 C11 49.7(2) . . . . ?
C5 N1 C4 O2 -2.0(3) . . . . ?
C9 N1 C4 O2 174.02(18) . . . . ?
C5 N1 C4 C3 -179.59(16) . . . . ?
C9 N1 C4 C3 -3.55(18) . . . . ?
O3 C3 C4 O2 153.60(18) . . . . ?
C2 C3 C4 O2 32.8(3) . . . . ?
C11 C3 C4 O2 -100.5(2) . . . . ?
O3 C3 C4 N1 -28.82(17) . . . . ?
C2 C3 C4 N1 -149.66(16) . . . . ?
C11 C3 C4 N1 77.09(17) . . . . ?
C4 N1 C5 C6 -154.76(18) . . . . ?
C9 N1 C5 C6 29.9(3) . . . . ?
N1 C5 C6 C7 -44.8(2) . . . . ?
C5 C6 C7 C8 61.5(2) . . . . ?
C6 C7 C8 C9 -58.8(2) . . . . ?
C3 O3 C9 N1 -52.01(15) . . . . ?
C3 O3 C9 C8 -172.14(15) . . . . ?
C3 O3 C9 C10 58.84(14) . . . . ?
C4 N1 C9 O3 35.51(18) . . . . ?
C5 N1 C9 O3 -148.43(16) . . . . ?
C4 N1 C9 C8 156.00(16) . . . . ?
C5 N1 C9 C8 -27.9(3) . . . . ?
C4 N1 C9 C10 -70.62(18) . . . . ?
C5 N1 C9 C10 105.43(19) . . . . ?
C7 C8 C9 O3 154.01(16) . . . . ?
C7 C8 C9 N1 40.4(2) . . . . ?
C7 C8 C9 C10 -86.9(2) . . . . ?
O3 C9 C10 C21 87.32(16) . . . . ?
N1 C9 C10 C21 -166.75(15) . . . . ?
C8 C9 C10 C21 -37.3(2) . . . . ?
O3 C9 C10 C27 -156.10(14) . . . . ?
N1 C9 C10 C27 -50.18(19) . . . . ?
C8 C9 C10 C27 79.2(2) . . . . ?
O3 C9 C10 C11 -36.04(16) . . . . ?
N1 C9 C10 C11 69.88(16) . . . . ?
C8 C9 C10 C11 -160.70(16) . . . . ?
O3 C3 C11 C12 -86.64(17) . . . . ?
C2 C3 C11 C12 39.5(2) . . . . ?
C4 C3 C11 C12 168.39(15) . . . . ?
O3 C3 C11 C10 34.23(16) . . . . ?
C2 C3 C11 C10 160.40(16) . . . . ?
C4 C3 C11 C10 -70.74(16) . . . . ?
C21 C10 C11 C12 1.5(2) . . . . ?
C27 C10 C11 C12 -118.55(17) . . . . ?
C9 C10 C11 C12 121.12(16) . . . . ?
C21 C10 C11 C3 -118.87(16) . . . . ?
C27 C10 C11 C3 121.04(15) . . . . ?
C9 C10 C11 C3 0.72(16) . . . . ?
C13 O5 C12 O4 2.7(3) . . . . ?
C13 O5 C12 C11 -177.63(17) . . . . ?
C3 C11 C12 O4 22.1(3) . . . . ?
C10 C11 C12 O4 -91.6(2) . . . . ?
C3 C11 C12 O5 -157.57(16) . . . . ?
C10 C11 C12 O5 88.68(19) . . . . ?
C12 O5 C13 C16Y -69.8(8) . . . . ?
C12 O5 C13 C14X 80.2(7) . . . . ?
C12 O5 C13 C15X -154.1(8) . . . . ?
C12 O5 C13 C14Y 56.1(8) . . . . ?
C12 O5 C13 C15Y 171.9(8) . . . . ?
C12 O5 C13 C16X -41.4(6) . . . . ?
C27 C10 C21 C26 -178.14(19) . . . . ?
C11 C10 C21 C26 57.2(3) . . . . ?
C9 C10 C21 C26 -56.1(3) . . . . ?
C27 C10 C21 C22 -3.72(19) . . . . ?
C11 C10 C21 C22 -128.43(17) . . . . ?
C9 C10 C21 C22 118.36(17) . . . . ?
C26 C21 C22 C23 -4.5(3) . . . . ?
C10 C21 C22 C23 -179.42(18) . . . . ?
C26 C21 C22 N2 174.95(18) . . . . ?
C10 C21 C22 N2 0.0(2) . . . . ?
C28 N2 C22 C21 -155.49(19) . . . . ?
C27 N2 C22 C21 4.1(2) . . . . ?
C28 N2 C22 C23 23.9(4) . . . . ?
C27 N2 C22 C23 -176.5(2) . . . . ?
C21 C22 C23 C24 3.0(3) . . . . ?
N2 C22 C23 C24 -176.3(2) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -2.4(4) . . . . ?
C22 C21 C26 C25 2.4(3) . . . . ?
C10 C21 C26 C25 176.29(18) . . . . ?
C24 C25 C26 C21 1.0(3) . . . . ?
C28 N2 C27 O6 -81.4(2) . . . . ?
C22 N2 C27 O6 116.01(18) . . . . ?
C28 N2 C27 C10 156.39(16) . . . . ?
C22 N2 C27 C10 -6.2(2) . . . . ?
C21 C10 C27 O6 -115.40(16) . . . . ?
C11 C10 C27 O6 11.6(2) . . . . ?
C9 C10 C27 O6 123.88(17) . . . . ?
C21 C10 C27 N2 5.77(18) . . . . ?
C11 C10 C27 N2 132.77(15) . . . . ?
C9 C10 C27 N2 -114.95(15) . . . . ?
C29 O8 C28 O7 -12.9(3) . . . . ?
C29 O8 C28 N2 167.42(17) . . . . ?
C22 N2 C28 O7 165.7(2) . . . . ?
C27 N2 C28 O7 6.9(3) . . . . ?
C22 N2 C28 O8 -14.6(3) . . . . ?
C27 N2 C28 O8 -173.38(16) . . . . ?
C28 O8 C29 C30 67.9(2) . . . . ?
C28 O8 C29 C31 -174.10(19) . . . . ?
C28 O8 C29 C32 -57.1(3) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.051



