# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2213202'
loop_
_audit_author_name
_audit_author_address
'Sheng-Jiao Yan'
;Yunnan University
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 N4 O5'
_chemical_formula_sum            'C32 H28 N4 O5'
_chemical_formula_weight         548.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.8871(7)
_cell_length_b                   10.9414(9)
_cell_length_c                   30.867(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2663.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1691 before and 0.1078 after correction.
The Ratio of minimum to maximum transmission is 0.8701.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       SLICE
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21745
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5083
_reflns_number_total             6628
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1763 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C13(H13), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28),
 C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.3433(3) 0.15486(17) 0.62903(7) 0.0366(5) Uani 1 1 d . . . . .
O2 O 0.9789(2) 0.51070(18) 0.65195(7) 0.0329(5) Uani 1 1 d . . . . .
O3 O 0.7805(2) 0.63168(16) 0.62869(6) 0.0279(4) Uani 1 1 d . . . . .
O4 O 0.4807(3) 0.30695(16) 0.85516(5) 0.0279(4) Uani 1 1 d . . . . .
O5 O 0.2414(3) 0.98623(17) 0.50820(6) 0.0352(5) Uani 1 1 d . . . . .
N1 N 0.8043(3) 0.22810(19) 0.65922(7) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.4380(3) 0.34316(18) 0.64720(7) 0.0215(5) Uani 1 1 d . . . . .
N3 N 0.4724(3) 0.53828(19) 0.61827(7) 0.0232(5) Uani 1 1 d . . . . .
H3 H 0.517230 0.611323 0.621631 0.028 Uiso 1 1 calc R U . . .
N4 N 0.8271(3) 0.53178(19) 0.64433(7) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.7682(4) 0.2108(2) 0.61464(9) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.6038(4) 0.2151(2) 0.59741(8) 0.0246(6) Uani 1 1 d . . . . .
C3 C 0.5782(4) 0.1827(3) 0.55431(9) 0.0322(7) Uani 1 1 d . . . . .
H3A H 0.466464 0.181852 0.542841 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7128(5) 0.1516(3) 0.52802(10) 0.0398(8) Uani 1 1 d . . . . .
H4 H 0.694305 0.133010 0.498330 0.048 Uiso 1 1 calc R U . . .
C5 C 0.8755(4) 0.1477(3) 0.54514(10) 0.0372(7) Uani 1 1 d . . . . .
H5 H 0.968245 0.125925 0.527076 0.045 Uiso 1 1 calc R U . . .
C6 C 0.9036(4) 0.1752(2) 0.58810(10) 0.0316(6) Uani 1 1 d . . . . .
H6 H 1.014928 0.170049 0.599738 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7811(3) 0.3324(2) 0.67732(8) 0.0221(5) Uani 1 1 d . . . . .
C8 C 0.8310(3) 0.3490(2) 0.72322(8) 0.0232(5) Uani 1 1 d . . . . .
C9 C 0.9237(4) 0.2581(3) 0.74436(9) 0.0276(6) Uani 1 1 d . . . . .
H9 H 0.955696 0.185971 0.729276 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9689(4) 0.2733(3) 0.78727(9) 0.0360(7) Uani 1 1 d . . . . .
H10 H 1.032449 0.211529 0.801565 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9224(4) 0.3776(3) 0.80958(9) 0.0365(7) Uani 1 1 d . . . . .
H11 H 0.953978 0.387176 0.839090 0.044 Uiso 1 1 calc R U . . .
C12 C 0.8303(4) 0.4678(3) 0.78911(9) 0.0341(7) Uani 1 1 d . . . . .
H12 H 0.798093 0.539480 0.804433 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7849(4) 0.4533(3) 0.74607(9) 0.0276(6) Uani 1 1 d . . . . .
H13 H 0.721529 0.515512 0.731976 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7095(3) 0.4394(2) 0.65358(8) 0.0210(5) Uani 1 1 d . . . . .
C15 C 0.5456(3) 0.4446(2) 0.63866(7) 0.0199(5) Uani 1 1 d . . . . .
C16 C 0.4519(4) 0.2339(2) 0.62560(8) 0.0252(6) Uani 1 1 d . . . . .
C17 C 0.2979(4) 0.3626(2) 0.67866(8) 0.0256(6) Uani 1 1 d . . . . .
H17A H 0.207396 0.301929 0.672995 0.031 Uiso 1 1 calc R U . . .
H17B H 0.249126 0.444947 0.674037 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3539(3) 0.3514(2) 0.72528(8) 0.0217(5) Uani 1 1 d . . . . .
C19 C 0.4371(4) 0.2472(2) 0.74056(8) 0.0253(6) Uani 1 1 d . . . . .
H19 H 0.465927 0.183526 0.720964 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4778(4) 0.2360(2) 0.78378(8) 0.0250(6) Uani 1 1 d . . . . .
H20 H 0.534120 0.164587 0.793792 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4368(3) 0.3287(2) 0.81288(8) 0.0231(5) Uani 1 1 d . . . . .
C22 C 0.3560(4) 0.4332(2) 0.79822(9) 0.0262(6) Uani 1 1 d . . . . .
H22 H 0.328315 0.497232 0.817764 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3161(4) 0.4430(2) 0.75460(9) 0.0263(6) Uani 1 1 d . . . . .
H23 H 0.261189 0.514851 0.744552 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4139(5) 0.3878(3) 0.88745(9) 0.0370(7) Uani 1 1 d . . . . .
H24A H 0.290724 0.394437 0.883928 0.055 Uiso 1 1 calc R U . . .
H24B H 0.465505 0.468726 0.884186 0.055 Uiso 1 1 calc R U . . .
H24C H 0.439650 0.355463 0.916318 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3214(4) 0.5272(2) 0.59049(9) 0.0289(6) Uani 1 1 d . . . . .
H25A H 0.220797 0.508123 0.608441 0.035 Uiso 1 1 calc R U . . .
H25B H 0.337502 0.460047 0.569413 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2941(4) 0.6467(2) 0.56667(8) 0.0247(6) Uani 1 1 d . . . . .
C27 C 0.1996(4) 0.7398(3) 0.58537(9) 0.0320(6) Uani 1 1 d . . . . .
H27 H 0.144783 0.726191 0.612354 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1842(4) 0.8519(3) 0.56520(9) 0.0333(7) Uani 1 1 d . . . . .
H28 H 0.120911 0.915450 0.578530 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2617(4) 0.8714(2) 0.52534(9) 0.0268(6) Uani 1 1 d . . . . .
C30 C 0.3526(4) 0.7791(2) 0.50588(9) 0.0304(6) Uani 1 1 d . . . . .
H30 H 0.404560 0.791915 0.478488 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3678(4) 0.6670(2) 0.52666(9) 0.0300(6) Uani 1 1 d . . . . .
H31 H 0.429875 0.603163 0.513132 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3192(5) 1.0088(3) 0.46730(10) 0.0433(8) Uani 1 1 d . . . . .
H32A H 0.270471 0.953879 0.445514 0.065 Uiso 1 1 calc R U . . .
H32B H 0.441431 0.994151 0.469514 0.065 Uiso 1 1 calc R U . . .
H32C H 0.299003 1.093797 0.458745 0.065 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 C16 1.222(3) . ?
O2 N4 1.242(3) . ?
O3 N4 1.250(3) . ?
O4 C21 1.371(3) . ?
O4 C24 1.433(3) . ?
O5 C29 1.372(3) . ?
O5 C32 1.425(4) . ?
N1 C1 1.418(3) . ?
N1 C7 1.284(3) . ?
N2 C15 1.422(3) . ?
N2 C16 1.374(3) . ?
N2 C17 1.487(3) . ?
N3 H3 0.8800 . ?
N3 C15 1.334(3) . ?
N3 C25 1.473(3) . ?
N4 C14 1.401(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.392(4) . ?
C2 C16 1.494(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.482(4) . ?
C7 C14 1.492(3) . ?
C8 C9 1.397(4) . ?
C8 C13 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(4) . ?
C18 C19 1.398(4) . ?
C18 C23 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(4) . ?
C21 C22 1.385(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(4) . ?
C26 C27 1.388(4) . ?
C26 C31 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(4) . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C21 O4 C24 117.5(2) . . ?
C29 O5 C32 116.7(2) . . ?
C7 N1 C1 120.9(2) . . ?
C15 N2 C17 116.9(2) . . ?
C16 N2 C15 122.8(2) . . ?
C16 N2 C17 120.1(2) . . ?
C15 N3 H3 117.9 . . ?
C15 N3 C25 124.2(2) . . ?
C25 N3 H3 117.9 . . ?
O2 N4 O3 121.3(2) . . ?
O2 N4 C14 117.7(2) . . ?
O3 N4 C14 121.0(2) . . ?
C2 C1 N1 123.3(2) . . ?
C6 C1 N1 116.8(3) . . ?
C6 C1 C2 119.5(2) . . ?
C1 C2 C16 121.7(2) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C16 118.4(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C8 119.2(2) . . ?
N1 C7 C14 122.5(2) . . ?
C8 C7 C14 118.3(2) . . ?
C9 C8 C7 119.9(2) . . ?
C13 C8 C7 121.1(2) . . ?
C13 C8 C9 119.0(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
N4 C14 C7 114.6(2) . . ?
C15 C14 N4 121.6(2) . . ?
C15 C14 C7 123.6(2) . . ?
N3 C15 N2 115.4(2) . . ?
N3 C15 C14 126.7(2) . . ?
C14 C15 N2 117.8(2) . . ?
O1 C16 N2 121.2(3) . . ?
O1 C16 C2 121.0(2) . . ?
N2 C16 C2 117.8(2) . . ?
N2 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
N2 C17 C18 113.2(2) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C19 C18 C17 121.7(2) . . ?
C23 C18 C17 120.1(2) . . ?
C23 C18 C19 118.1(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
O4 C21 C20 115.4(2) . . ?
O4 C21 C22 124.8(2) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C18 C23 C22 122.1(2) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.9 . . ?
N3 C25 H25B 109.9 . . ?
N3 C25 C26 109.1(2) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C27 C26 C25 120.5(2) . . ?
C31 C26 C25 120.8(2) . . ?
C31 C26 C27 118.6(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
O5 C29 C28 115.5(2) . . ?
O5 C29 C30 124.4(2) . . ?
C30 C29 C28 120.1(2) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 121.2(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O2 N4 C14 C7 8.0(3) . . . . ?
O2 N4 C14 C15 -167.1(2) . . . . ?
O3 N4 C14 C7 -172.4(2) . . . . ?
O3 N4 C14 C15 12.5(4) . . . . ?
O4 C21 C22 C23 -179.0(3) . . . . ?
O5 C29 C30 C31 178.6(3) . . . . ?
N1 C1 C2 C3 -172.4(2) . . . . ?
N1 C1 C2 C16 -2.5(4) . . . . ?
N1 C1 C6 C5 175.1(2) . . . . ?
N1 C7 C8 C9 9.1(4) . . . . ?
N1 C7 C8 C13 -170.0(3) . . . . ?
N1 C7 C14 N4 -107.8(3) . . . . ?
N1 C7 C14 C15 67.2(4) . . . . ?
N2 C17 C18 C19 -54.7(3) . . . . ?
N2 C17 C18 C23 128.4(3) . . . . ?
N3 C25 C26 C27 -87.6(3) . . . . ?
N3 C25 C26 C31 89.9(3) . . . . ?
N4 C14 C15 N2 176.0(2) . . . . ?
N4 C14 C15 N3 -7.2(4) . . . . ?
C1 N1 C7 C8 -176.0(2) . . . . ?
C1 N1 C7 C14 2.4(4) . . . . ?
C1 C2 C3 C4 -2.9(4) . . . . ?
C1 C2 C16 O1 -116.1(3) . . . . ?
C1 C2 C16 N2 64.4(3) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C3 C2 C16 O1 53.8(4) . . . . ?
C3 C2 C16 N2 -125.6(3) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -1.8(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C2 C16 170.6(2) . . . . ?
C7 N1 C1 C2 -67.1(4) . . . . ?
C7 N1 C1 C6 119.6(3) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C7 C8 C13 C12 179.3(3) . . . . ?
C7 C14 C15 N2 1.3(4) . . . . ?
C7 C14 C15 N3 178.1(2) . . . . ?
C8 C7 C14 N4 70.6(3) . . . . ?
C8 C7 C14 C15 -114.4(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C13 C8 C9 C10 -0.4(4) . . . . ?
C14 C7 C8 C9 -169.4(2) . . . . ?
C14 C7 C8 C13 11.6(4) . . . . ?
C15 N2 C16 O1 -169.2(2) . . . . ?
C15 N2 C16 C2 10.2(4) . . . . ?
C15 N2 C17 C18 -82.1(3) . . . . ?
C15 N3 C25 C26 -169.8(2) . . . . ?
C16 N2 C15 N3 108.6(3) . . . . ?
C16 N2 C15 C14 -74.2(3) . . . . ?
C16 N2 C17 C18 102.5(3) . . . . ?
C16 C2 C3 C4 -173.1(3) . . . . ?
C17 N2 C15 N3 -66.7(3) . . . . ?
C17 N2 C15 C14 110.4(3) . . . . ?
C17 N2 C16 O1 5.9(4) . . . . ?
C17 N2 C16 C2 -174.6(2) . . . . ?
C17 C18 C19 C20 -176.0(3) . . . . ?
C17 C18 C23 C22 176.0(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C18 C23 C22 -1.0(4) . . . . ?
C19 C20 C21 O4 179.0(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C23 C18 C19 C20 0.9(4) . . . . ?
C24 O4 C21 C20 -168.5(3) . . . . ?
C24 O4 C21 C22 10.9(4) . . . . ?
C25 N3 C15 N2 -24.5(3) . . . . ?
C25 N3 C15 C14 158.6(3) . . . . ?
C25 C26 C27 C28 175.4(3) . . . . ?
C25 C26 C31 C30 -175.7(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C27 C26 C31 C30 1.9(4) . . . . ?
C27 C28 C29 O5 -179.0(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 -0.7(4) . . . . ?
C29 C30 C31 C26 -0.4(4) . . . . ?
C31 C26 C27 C28 -2.2(4) . . . . ?
C32 O5 C29 C28 -179.8(3) . . . . ?
C32 O5 C29 C30 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
