# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_X
_database_code_depnum_ccdc_archive 'CCDC 2043491'
loop_
_audit_author_name
_audit_author_address
'Yajun Zhang'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-06-09 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            'C33 H31 N O5'
_chemical_formula_weight         521.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.2493(6)
_cell_length_b                   16.1549(9)
_cell_length_c                   13.9996(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.515(2)
_cell_angle_gamma                90
_cell_volume                     2747.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4685
_cell_measurement_theta_min      2.101
_cell_measurement_theta_max      29.458

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            25642
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6323
_reflns_number_gt                3702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+1.0000P] 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_number_reflns         6323
_refine_ls_number_parameters     340
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_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
N N 0.57756(16) 0.02146(12) 0.45969(17) 0.0421(5) Uani 1 1 d . . . . .
C1 C 0.52534(17) 0.08408(14) 0.49374(18) 0.0327(5) Uani 1 1 d . . . . .
O1 O 0.37192(18) 0.21393(14) 0.75124(16) 0.0666(6) Uani 1 1 d . . . . .
C2 C 0.54796(17) 0.16708(14) 0.48767(17) 0.0339(5) Uani 1 1 d . . . . .
H2A H 0.6009 0.1817 0.4627 0.041 Uiso 1 1 calc R U . . .
O2 O 0.20258(18) 0.22748(17) 0.6307(2) 0.0811(8) Uani 1 1 d . . . . .
C3 C 0.49394(17) 0.22980(14) 0.51777(17) 0.0334(5) Uani 1 1 d . . . . .
O3 O 0.6516(2) 0.3482(2) 0.4306(2) 0.1041(10) Uani 1 1 d . . . . .
C4 C 0.51939(18) 0.32024(15) 0.50495(19) 0.0371(5) Uani 1 1 d . U . . .
H4A H 0.4493 0.3499 0.4832 0.045 Uiso 1 1 calc R U . . .
O4 O 0.4825(2) 0.31274(15) 0.32662(17) 0.0709(6) Uani 1 1 d . . . . .
O5 O 0.88352(16) 0.10131(15) 0.29348(17) 0.0665(6) Uani 1 1 d . . . . .
C5 C 0.5573(3) 0.33009(17) 0.4175(2) 0.0522(7) Uani 1 1 d . . . . .
C6 C 0.5179(4) 0.3131(3) 0.2388(3) 0.1018(14) Uani 1 1 d . . . . .
H6A H 0.5251 0.3697 0.2193 0.122 Uiso 1 1 calc R U . . .
H6B H 0.5892 0.2864 0.2599 0.122 Uiso 1 1 calc R U . . .
C7 C 0.4403(4) 0.2709(3) 0.1531(4) 0.104 Uani 1 1 d . . . . .
H7A H 0.4638 0.2714 0.0965 0.156 Uiso 1 1 calc R U . . .
H7B H 0.4340 0.2148 0.1724 0.156 Uiso 1 1 calc R U . . .
H7C H 0.3701 0.2979 0.1318 0.156 Uiso 1 1 calc R U . . .
C8 C 0.5975(2) 0.36265(17) 0.6041(2) 0.0481(6) Uani 1 1 d . U . . .
C9 C 0.6921(2) 0.3250(2) 0.6693(3) 0.0634(8) Uani 1 1 d . . . . .
H9A H 0.7078 0.2711 0.6564 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7653(3) 0.3680(2) 0.7557(3) 0.0759(10) Uani 1 1 d . . . . .
H10A H 0.8293 0.3421 0.8007 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7444(3) 0.4472(2) 0.7749(3) 0.0729(9) Uani 1 1 d . . . . .
H11A H 0.7944 0.4758 0.8318 0.088 Uiso 1 1 calc R U . . .
C12 C 0.6523(3) 0.4834(2) 0.7120(3) 0.0698(9) Uani 1 1 d . . . . .
H12A H 0.6377 0.5374 0.7260 0.084 Uiso 1 1 calc R U . . .
C13 C 0.5776(2) 0.44304(19) 0.6263(2) 0.0554(7) Uani 1 1 d . . . . .
H13A H 0.5135 0.4699 0.5832 0.066 Uiso 1 1 calc R U . . .
C14 C 0.41738(17) 0.20807(14) 0.55898(17) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.39529(17) 0.12463(14) 0.56548(18) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.3435 0.1101 0.5919 0.041 Uiso 1 1 calc R U . . .
C16 C 0.35691(19) 0.27370(15) 0.59430(19) 0.0382(5) Uani 1 1 d . . . . .
H16A H 0.4124 0.3124 0.6395 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2992(3) 0.23651(18) 0.6582(2) 0.0532(7) Uani 1 1 d . . . . .
C18 C 0.3279(3) 0.1760(3) 0.8222(3) 0.0877(12) Uani 1 1 d . . . . .
H18A H 0.2874 0.2173 0.8428 0.105 Uiso 1 1 calc R U . . .
H18B H 0.2770 0.1322 0.7858 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4137(4) 0.1425(3) 0.9135(4) 0.105 Uani 1 1 d . . . . .
H19A H 0.3820 0.1184 0.9578 0.158 Uiso 1 1 calc R U . . .
H19B H 0.4531 0.1009 0.8934 0.158 Uiso 1 1 calc R U . . .
H19C H 0.4634 0.1860 0.9503 0.158 Uiso 1 1 calc R U . . .
C20 C 0.2740(2) 0.32473(17) 0.5024(2) 0.0469(6) Uani 1 1 d . . . . .
C21 C 0.2627(3) 0.4086(2) 0.5161(3) 0.0633(8) Uani 1 1 d . . . . .
H21A H 0.3013 0.4330 0.5807 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1928(3) 0.4568(2) 0.4324(3) 0.0836(11) Uani 1 1 d . . . . .
H22A H 0.1871 0.5137 0.4398 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1327(3) 0.4182(3) 0.3391(3) 0.0878(12) Uani 1 1 d . . . . .
H23A H 0.0839 0.4489 0.2838 0.105 Uiso 1 1 calc R U . . .
C24 C 0.1441(3) 0.3357(3) 0.3271(3) 0.0812(11) Uani 1 1 d . . . . .
H24A H 0.1043 0.3104 0.2635 0.097 Uiso 1 1 calc R U . . .
C25 C 0.2153(2) 0.2894(2) 0.4101(2) 0.0618(8) Uani 1 1 d . . . . .
H25A H 0.2223 0.2330 0.4016 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6563(2) 0.04383(15) 0.4176(2) 0.0416(6) Uani 1 1 d . . . . .
C27 C 0.6248(2) 0.06272(19) 0.3146(2) 0.0562(7) Uani 1 1 d . . . . .
H27A H 0.5505 0.0627 0.2705 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7033(2) 0.0821(2) 0.2750(2) 0.0648(9) Uani 1 1 d . . . . .
H28A H 0.6812 0.0947 0.2048 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8130(2) 0.08254(18) 0.3395(2) 0.0505(7) Uani 1 1 d . . . . .
C30 C 0.8453(2) 0.0656(2) 0.4424(2) 0.0630(9) Uani 1 1 d . . . . .
H30A H 0.9195 0.0670 0.4867 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7662(2) 0.0461(2) 0.4810(2) 0.0606(8) Uani 1 1 d . . . . .
H31A H 0.7885 0.0343 0.5515 0.073 Uiso 1 1 calc R U . . .
C32 C 0.9975(3) 0.1119(3) 0.3585(3) 0.0799(11) Uani 1 1 d . . . . .
H32A H 1.0373 0.1248 0.3161 0.120 Uiso 1 1 calc R U . . .
H32B H 1.0059 0.1563 0.4066 0.120 Uiso 1 1 calc R U . . .
H32C H 1.0260 0.0617 0.3964 0.120 Uiso 1 1 calc R U . . .
C33 C 0.55256(17) -0.06171(14) 0.46592(18) 0.0332(5) 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
N C33 1.395(3) . ?
N C1 1.412(3) . ?
N C26 1.434(3) . ?
C1 C2 1.384(3) . ?
C1 C33 1.407(3) 3_656 ?
O1 C17 1.326(4) . ?
O1 C18 1.471(4) . ?
C2 C3 1.399(3) . ?
C2 H2A 0.9300 . ?
O2 C17 1.189(3) . ?
C3 C14 1.397(3) . ?
C3 C4 1.526(3) . ?
O3 C5 1.224(3) . ?
C4 C5 1.506(3) . ?
C4 C8 1.523(4) . ?
C4 H4A 0.9800 . ?
O4 C5 1.294(4) . ?
O4 C6 1.481(4) . ?
O5 C29 1.365(3) . ?
O5 C32 1.429(4) . ?
C6 C7 1.406(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.364(4) . ?
C8 C13 1.385(4) . ?
C9 C10 1.396(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.359(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.322(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.390(3) . ?
C14 C16 1.525(3) . ?
C15 C33 1.395(3) 3_656 ?
C15 H15A 0.9300 . ?
C16 C17 1.514(4) . ?
C16 C20 1.554(4) . ?
C16 H16A 0.9800 . ?
C18 C19 1.435(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.341(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.404(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.358(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.366(4) . ?
C26 C31 1.370(4) . ?
C27 C28 1.395(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.371(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.356(4) . ?
C30 C31 1.394(3) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C15 1.395(3) 3_656 ?
C33 C1 1.407(3) 3_656 ?

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
C33 N C1 120.57(17) . . ?
C33 N C26 119.89(18) . . ?
C1 N C26 119.54(19) . . ?
C2 C1 C33 119.0(2) . 3_656 ?
C2 C1 N 121.75(19) . . ?
C33 C1 N 119.2(2) 3_656 . ?
C17 O1 C18 116.7(3) . . ?
C1 C2 C3 122.3(2) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C14 C3 C2 119.0(2) . . ?
C14 C3 C4 121.3(2) . . ?
C2 C3 C4 119.63(19) . . ?
C5 C4 C8 111.5(2) . . ?
C5 C4 C3 111.0(2) . . ?
C8 C4 C3 115.2(2) . . ?
C5 C4 H4A 106.2 . . ?
C8 C4 H4A 106.2 . . ?
C3 C4 H4A 106.2 . . ?
C5 O4 C6 116.3(3) . . ?
C29 O5 C32 118.4(2) . . ?
O3 C5 O4 122.4(3) . . ?
O3 C5 C4 123.8(3) . . ?
O4 C5 C4 113.8(2) . . ?
C7 C6 O4 109.9(4) . . ?
C7 C6 H6A 109.7 . . ?
O4 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
O4 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C4 121.2(3) . . ?
C13 C8 C4 120.3(2) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
C15 C14 C3 118.5(2) . . ?
C15 C14 C16 120.08(19) . . ?
C3 C14 C16 121.4(2) . . ?
C14 C15 C33 122.84(19) . 3_656 ?
C14 C15 H15A 118.6 . . ?
C33 C15 H15A 118.6 3_656 . ?
C17 C16 C14 111.7(2) . . ?
C17 C16 C20 110.1(2) . . ?
C14 C16 C20 112.91(19) . . ?
C17 C16 H16A 107.3 . . ?
C14 C16 H16A 107.3 . . ?
C20 C16 H16A 107.3 . . ?
O2 C17 O1 123.4(3) . . ?
O2 C17 C16 126.1(3) . . ?
O1 C17 C16 110.4(2) . . ?
C19 C18 O1 111.8(3) . . ?
C19 C18 H18A 109.3 . . ?
O1 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
O1 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.8(3) . . ?
C25 C20 C16 121.3(3) . . ?
C21 C20 C16 118.9(2) . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 121.1(3) . . ?
C20 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C27 C26 C31 118.4(2) . . ?
C27 C26 N 121.6(2) . . ?
C31 C26 N 120.0(2) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 O5 124.1(3) . . ?
C30 C29 C28 120.1(2) . . ?
O5 C29 C28 115.8(2) . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C26 C31 C30 121.6(3) . . ?
C26 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N C33 C15 121.49(19) . 3_656 ?
N C33 C1 120.20(19) . 3_656 ?
C15 C33 C1 118.3(2) 3_656 3_656 ?

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
C33 N C1 C2 -179.5(2) . . . . ?
C26 N C1 C2 0.0(3) . . . . ?
C33 N C1 C33 -0.1(4) . . . 3_656 ?
C26 N C1 C33 179.4(2) . . . 3_656 ?
C33 C1 C2 C3 -1.7(3) 3_656 . . . ?
N C1 C2 C3 177.7(2) . . . . ?
C1 C2 C3 C14 2.4(3) . . . . ?
C1 C2 C3 C4 -177.5(2) . . . . ?
C14 C3 C4 C5 -152.7(2) . . . . ?
C2 C3 C4 C5 27.2(3) . . . . ?
C14 C3 C4 C8 79.4(3) . . . . ?
C2 C3 C4 C8 -100.7(3) . . . . ?
C6 O4 C5 O3 2.1(5) . . . . ?
C6 O4 C5 C4 -174.1(3) . . . . ?
C8 C4 C5 O3 19.2(4) . . . . ?
C3 C4 C5 O3 -110.6(3) . . . . ?
C8 C4 C5 O4 -164.7(2) . . . . ?
C3 C4 C5 O4 65.5(3) . . . . ?
C5 O4 C6 C7 163.0(4) . . . . ?
C5 C4 C8 C9 -81.7(3) . . . . ?
C3 C4 C8 C9 45.9(3) . . . . ?
C5 C4 C8 C13 93.8(3) . . . . ?
C3 C4 C8 C13 -138.6(2) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C4 C8 C9 C10 175.7(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C4 C8 C13 C12 -175.3(3) . . . . ?
C2 C3 C14 C15 -2.0(3) . . . . ?
C4 C3 C14 C15 177.9(2) . . . . ?
C2 C3 C14 C16 179.3(2) . . . . ?
C4 C3 C14 C16 -0.8(3) . . . . ?
C3 C14 C15 C33 1.0(3) . . . 3_656 ?
C16 C14 C15 C33 179.7(2) . . . 3_656 ?
C15 C14 C16 C17 14.5(3) . . . . ?
C3 C14 C16 C17 -166.8(2) . . . . ?
C15 C14 C16 C20 -110.3(2) . . . . ?
C3 C14 C16 C20 68.5(3) . . . . ?
C18 O1 C17 O2 0.0(5) . . . . ?
C18 O1 C17 C16 -179.6(3) . . . . ?
C14 C16 C17 O2 -107.7(3) . . . . ?
C20 C16 C17 O2 18.6(4) . . . . ?
C14 C16 C17 O1 71.8(3) . . . . ?
C20 C16 C17 O1 -161.9(2) . . . . ?
C17 O1 C18 C19 171.0(3) . . . . ?
C17 C16 C20 C25 -89.0(3) . . . . ?
C14 C16 C20 C25 36.6(3) . . . . ?
C17 C16 C20 C21 92.2(3) . . . . ?
C14 C16 C20 C21 -142.2(2) . . . . ?
C25 C20 C21 C22 -2.3(5) . . . . ?
C16 C20 C21 C22 176.5(3) . . . . ?
C20 C21 C22 C23 3.0(5) . . . . ?
C21 C22 C23 C24 -2.5(6) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C21 C20 C25 C24 1.0(5) . . . . ?
C16 C20 C25 C24 -177.8(3) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C33 N C26 C27 93.1(3) . . . . ?
C1 N C26 C27 -86.4(3) . . . . ?
C33 N C26 C31 -86.5(3) . . . . ?
C1 N C26 C31 94.0(3) . . . . ?
C31 C26 C27 C28 1.3(5) . . . . ?
N C26 C27 C28 -178.2(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C32 O5 C29 C30 -6.4(5) . . . . ?
C32 O5 C29 C28 173.1(3) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C27 C28 C29 O5 179.3(3) . . . . ?
O5 C29 C30 C31 -179.2(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
N C26 C31 C30 178.4(3) . . . . ?
C29 C30 C31 C26 -0.2(5) . . . . ?
C1 N C33 C15 -178.8(2) . . . 3_656 ?
C26 N C33 C15 1.7(3) . . . 3_656 ?
C1 N C33 C1 0.1(4) . . . 3_656 ?
C26 N C33 C1 -179.4(2) . . . 3_656 ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.051



