# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_stu10640_2
_database_code_depnum_ccdc_archive 'CCDC 2411255'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut University of Muenster
Germany
;
_audit_update_record             
;
2024-12-18 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-1'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H30 N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         410.50
_chemical_absolute_configuration ad

_chemical_melting_point          ?

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

_cell_length_a                   8.4366(2)
_cell_length_b                   11.2441(2)
_cell_length_c                   22.9481(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2176.90(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      3.8525
_cell_measurement_theta_max      66.5672
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.063
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880

_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            22885
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_theta_min         3.85
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_full        66.65
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26

_refine_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.

The NO2 group was found disordered over two positions in the 
asymmetric unit. Several restraints (SADI,  SAME, ISOR and SIMU)
were used in order to improve refinement stability.
;

_reflns_number_total             3797
_reflns_number_gt                3598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0699
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         3797
_refine_ls_number_parameters     297
_refine_ls_number_restraints     66
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.4672P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1491 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(8)

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'

_computing_data_collection       'Bruker APEX4 v2022.10-1 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  'SHELXT 2011/1 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N2 0.68161(18) 0.54661(13) 0.45491(6) 0.0155(3) Uani d . . . 1.000000 . .
C C1 0.3723(2) 0.56237(17) 0.32180(8) 0.0216(4) Uani d U . D 1.000000 . .
H H1 0.290739 0.505629 0.306737 0.026000 Uiso calc U P R 0.67(4) A 1
H H1A 0.286179 0.511623 0.305120 0.026000 Uiso calc U P R 0.33(4) A 2
N N1 0.3255(17) 0.6873(7) 0.3088(5) 0.0195(13) Uani d U P D 0.67(4) A 1
O O1 0.4335(15) 0.7534(12) 0.2920(6) 0.0288(15) Uani d U P D 0.67(4) A 1
O O2 0.1878(14) 0.7182(11) 0.3153(6) 0.0322(15) Uani d U P D 0.67(4) A 1
N N1A 0.364(3) 0.6935(14) 0.3025(8) 0.0195(13) Uani d U P D 0.33(4) A 2
O O1A 0.227(3) 0.731(2) 0.3094(13) 0.036(4) Uani d U P D 0.33(4) A 2
O O2A 0.476(3) 0.757(2) 0.2885(12) 0.038(4) Uani d U P D 0.33(4) A 2
O O3 0.34910(16) 0.30489(12) 0.36769(6) 0.0252(3) Uani d . . . 1.000000 . .
O O4 0.68475(14) 0.47004(11) 0.40344(5) 0.0167(3) Uani d . . . 1.000000 . .
C C2 0.3992(2) 0.54311(17) 0.38769(8) 0.0188(4) Uani d . . . 1.000000 . .
H H2A 0.430328 0.616028 0.408989 0.023000 Uiso calc U . R 1.000000 . .
H H2B 0.310812 0.501772 0.407565 0.023000 Uiso calc U . R 1.000000 . .
C C3 0.5392(2) 0.46148(16) 0.37192(8) 0.0158(4) Uani d . . . 1.000000 . .
C C4 0.5388(2) 0.51598(17) 0.30920(8) 0.0192(4) Uani d . . . 1.000000 . .
H H4A 0.618752 0.579314 0.303268 0.023000 Uiso calc U . R 1.000000 . .
H H4B 0.543445 0.456104 0.277620 0.023000 Uiso calc U . R 1.000000 . .
C C5 0.4897(2) 0.33009(16) 0.36628(8) 0.0176(4) Uani d . . . 1.000000 . .
C C11 0.6109(2) 0.23733(17) 0.35338(8) 0.0176(4) Uani d . . . 1.000000 . .
C C12 0.5595(2) 0.11652(17) 0.35047(8) 0.0206(4) Uani d . . . 1.000000 . .
H H12 0.453387 0.096992 0.360443 0.025000 Uiso calc U . R 1.000000 . .
C C13 0.6613(2) 0.02879(17) 0.33352(8) 0.0221(4) Uani d . . . 1.000000 . .
H H13 0.625058 -0.051133 0.331943 0.027000 Uiso calc U . R 1.000000 . .
C C14 0.8204(2) 0.05505(16) 0.31821(8) 0.0203(4) Uani d . . . 1.000000 . .
C C15 0.9284(3) -0.03296(17) 0.29819(8) 0.0254(5) Uani d . . . 1.000000 . .
H H15 0.895000 -0.113424 0.295318 0.031000 Uiso calc U . R 1.000000 . .
C C16 1.0801(3) -0.00294(19) 0.28301(9) 0.0273(5) Uani d . . . 1.000000 . .
H H16 1.150235 -0.062357 0.268801 0.033000 Uiso calc U . R 1.000000 . .
C C17 1.1332(3) 0.11566(19) 0.28831(9) 0.0249(4) Uani d . . . 1.000000 . .
H H17 1.239296 0.135406 0.278334 0.030000 Uiso calc U . R 1.000000 . .
C C18 1.0323(2) 0.20217(18) 0.30778(8) 0.0212(4) Uani d . . . 1.000000 . .
H H18 1.069375 0.281549 0.311684 0.025000 Uiso calc U . R 1.000000 . .
C C19 0.8734(2) 0.17489(17) 0.32218(8) 0.0187(4) Uani d . . . 1.000000 . .
C C20 0.7653(2) 0.26429(16) 0.33975(8) 0.0172(4) Uani d . . . 1.000000 . .
H H20 0.800247 0.344454 0.342161 0.021000 Uiso calc U . R 1.000000 . .
C C21 0.6781(2) 0.46638(16) 0.50720(8) 0.0208(4) Uani d . . . 1.000000 . .
C C22 0.6989(2) 0.54526(18) 0.56108(8) 0.0242(4) Uani d . . . 1.000000 . .
H H22A 0.603878 0.596092 0.565462 0.029000 Uiso calc U . R 1.000000 . .
H H22B 0.706126 0.493903 0.596026 0.029000 Uiso calc U . R 1.000000 . .
C C23 0.8444(3) 0.62396(18) 0.55849(9) 0.0249(4) Uani d . . . 1.000000 . .
H H23A 0.941256 0.574357 0.556923 0.030000 Uiso calc U . R 1.000000 . .
H H23B 0.849868 0.674499 0.593757 0.030000 Uiso calc U . R 1.000000 . .
C C24 0.8340(2) 0.70163(17) 0.50431(9) 0.0219(4) Uani d . . . 1.000000 . .
H H24A 0.929578 0.752512 0.502125 0.026000 Uiso calc U . R 1.000000 . .
H H24B 0.740573 0.754453 0.507696 0.026000 Uiso calc U . R 1.000000 . .
C C25 0.8203(2) 0.62883(16) 0.44780(8) 0.0189(4) Uani d . . . 1.000000 . .
C C26 0.8006(3) 0.36508(18) 0.50672(10) 0.0318(5) Uani d . . . 1.000000 . .
H H26A 0.796761 0.323973 0.469092 0.048000 Uiso calc U . R 1.000000 . .
H H26B 0.776228 0.308653 0.538012 0.048000 Uiso calc U . R 1.000000 . .
H H26C 0.906851 0.398071 0.512762 0.048000 Uiso calc U . R 1.000000 . .
C C27 0.5130(3) 0.4119(2) 0.51032(9) 0.0309(5) Uani d . . . 1.000000 . .
H H27A 0.433249 0.474875 0.506604 0.046000 Uiso calc U . R 1.000000 . .
H H27B 0.499611 0.371394 0.547801 0.046000 Uiso calc U . R 1.000000 . .
H H27C 0.499810 0.354518 0.478555 0.046000 Uiso calc U . R 1.000000 . .
C C28 0.9795(2) 0.5694(2) 0.43283(10) 0.0285(5) Uani d . . . 1.000000 . .
H H28A 1.021822 0.529937 0.467570 0.043000 Uiso calc U . R 1.000000 . .
H H28B 1.054687 0.630001 0.419472 0.043000 Uiso calc U . R 1.000000 . .
H H28C 0.963275 0.510545 0.401922 0.043000 Uiso calc U . R 1.000000 . .
C C29 0.7802(3) 0.71471(19) 0.39841(9) 0.0273(5) Uani d . . . 1.000000 . .
H H29A 0.789699 0.673442 0.360962 0.041000 Uiso calc U . R 1.000000 . .
H H29B 0.853745 0.782161 0.399317 0.041000 Uiso calc U . R 1.000000 . .
H H29C 0.671445 0.743658 0.403265 0.041000 Uiso calc U . R 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 O4 . 1.4617(19) ?
N2 C25 . 1.500(2) ?
N2 C21 . 1.502(2) ?
C1 N1 . 1.489(7) ?
C1 C4 . 1.526(3) ?
C1 N1A . 1.541(15) ?
C1 C2 . 1.544(3) ?
C1 H1 . 1.000000 ?
C1 H1A . 1.000000 ?
N1 O2 . 1.221(10) ?
N1 O1 . 1.238(11) ?
N1A O2A . 1.23(2) ?
N1A O1A . 1.24(2) ?
O3 C5 . 1.220(2) ?
O4 C3 . 1.428(2) ?
C2 C3 . 1.539(2) ?
C2 H2A . 0.990000 ?
C2 H2B . 0.990000 ?
C3 C5 . 1.541(3) ?
C3 C4 . 1.564(3) ?
C4 H4A . 0.990000 ?
C4 H4B . 0.990000 ?
C5 C11 . 1.490(3) ?
C11 C20 . 1.374(3) ?
C11 C12 . 1.427(3) ?
C12 C13 . 1.365(3) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.419(3) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.422(3) ?
C14 C19 . 1.423(3) ?
C15 C16 . 1.368(3) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.412(3) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.368(3) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.415(3) ?
C18 H18 . 0.950000 ?
C19 C20 . 1.416(3) ?
C20 H20 . 0.950000 ?
C21 C27 . 1.523(3) ?
C21 C22 . 1.532(3) ?
C21 C26 . 1.538(3) ?
C22 C23 . 1.514(3) ?
C22 H22A . 0.990000 ?
C22 H22B . 0.990000 ?
C23 C24 . 1.522(3) ?
C23 H23A . 0.990000 ?
C23 H23B . 0.990000 ?
C24 C25 . 1.538(3) ?
C24 H24A . 0.990000 ?
C24 H24B . 0.990000 ?
C25 C29 . 1.527(3) ?
C25 C28 . 1.538(3) ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C27 H27A . 0.980000 ?
C27 H27B . 0.980000 ?
C27 H27C . 0.980000 ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 H29A . 0.980000 ?
C29 H29B . 0.980000 ?
C29 H29C . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 N2 C25 . . 105.13(12) ?
O4 N2 C21 . . 106.98(12) ?
C25 N2 C21 . . 118.19(14) ?
N1 C1 C4 . . 121.9(6) ?
C4 C1 N1A . . 108.5(9) ?
N1 C1 C2 . . 111.5(4) ?
C4 C1 C2 . . 90.13(14) ?
N1A C1 C2 . . 115.0(7) ?
N1 C1 H1 . . 110.500000 ?
C4 C1 H1 . . 110.500000 ?
C2 C1 H1 . . 110.500000 ?
C4 C1 H1A . . 113.700000 ?
N1A C1 H1A . . 113.700000 ?
C2 C1 H1A . . 113.700000 ?
O2 N1 O1 . . 124.5(8) ?
O2 N1 C1 . . 119.8(9) ?
O1 N1 C1 . . 115.7(10) ?
O2A N1A O1A . . 123.9(17) ?
O2A N1A C1 . . 126.3(16) ?
O1A N1A C1 . . 109.4(15) ?
C3 O4 N2 . . 115.68(12) ?
C3 C2 C1 . . 88.06(14) ?
C3 C2 H2A . . 114.000000 ?
C1 C2 H2A . . 114.000000 ?
C3 C2 H2B . . 114.000000 ?
C1 C2 H2B . . 114.000000 ?
H2A C2 H2B . . 111.200000 ?
O4 C3 C2 . . 120.03(15) ?
O4 C3 C5 . . 109.88(14) ?
C2 C3 C5 . . 112.57(15) ?
O4 C3 C4 . . 116.18(14) ?
C2 C3 C4 . . 88.92(14) ?
C5 C3 C4 . . 107.33(14) ?
C1 C4 C3 . . 87.79(14) ?
C1 C4 H4A . . 114.000000 ?
C3 C4 H4A . . 114.000000 ?
C1 C4 H4B . . 114.000000 ?
C3 C4 H4B . . 114.000000 ?
H4A C4 H4B . . 111.200000 ?
O3 C5 C11 . . 120.64(17) ?
O3 C5 C3 . . 118.93(16) ?
C11 C5 C3 . . 120.15(15) ?
C20 C11 C12 . . 119.15(17) ?
C20 C11 C5 . . 122.77(17) ?
C12 C11 C5 . . 117.87(16) ?
C13 C12 C11 . . 120.69(18) ?
C13 C12 H12 . . 119.700000 ?
C11 C12 H12 . . 119.700000 ?
C12 C13 C14 . . 121.04(17) ?
C12 C13 H13 . . 119.500000 ?
C14 C13 H13 . . 119.500000 ?
C13 C14 C15 . . 122.80(18) ?
C13 C14 C19 . . 118.57(17) ?
C15 C14 C19 . . 118.62(18) ?
C16 C15 C14 . . 120.66(19) ?
C16 C15 H15 . . 119.700000 ?
C14 C15 H15 . . 119.700000 ?
C15 C16 C17 . . 120.51(19) ?
C15 C16 H16 . . 119.700000 ?
C17 C16 H16 . . 119.700000 ?
C18 C17 C16 . . 120.1(2) ?
C18 C17 H17 . . 119.900000 ?
C16 C17 H17 . . 119.900000 ?
C17 C18 C19 . . 120.81(19) ?
C17 C18 H18 . . 119.600000 ?
C19 C18 H18 . . 119.600000 ?
C18 C19 C20 . . 121.53(18) ?
C18 C19 C14 . . 119.21(17) ?
C20 C19 C14 . . 119.26(17) ?
C11 C20 C19 . . 121.26(18) ?
C11 C20 H20 . . 119.400000 ?
C19 C20 H20 . . 119.400000 ?
N2 C21 C27 . . 107.28(15) ?
N2 C21 C22 . . 107.16(14) ?
C27 C21 C22 . . 107.44(17) ?
N2 C21 C26 . . 115.22(16) ?
C27 C21 C26 . . 108.50(17) ?
C22 C21 C26 . . 110.93(16) ?
C23 C22 C21 . . 113.56(16) ?
C23 C22 H22A . . 108.900000 ?
C21 C22 H22A . . 108.900000 ?
C23 C22 H22B . . 108.900000 ?
C21 C22 H22B . . 108.900000 ?
H22A C22 H22B . . 107.700000 ?
C22 C23 C24 . . 108.71(16) ?
C22 C23 H23A . . 109.900000 ?
C24 C23 H23A . . 109.900000 ?
C22 C23 H23B . . 109.900000 ?
C24 C23 H23B . . 109.900000 ?
H23A C23 H23B . . 108.300000 ?
C23 C24 C25 . . 112.82(15) ?
C23 C24 H24A . . 109.000000 ?
C25 C24 H24A . . 109.000000 ?
C23 C24 H24B . . 109.000000 ?
C25 C24 H24B . . 109.000000 ?
H24A C24 H24B . . 107.800000 ?
N2 C25 C29 . . 107.30(15) ?
N2 C25 C24 . . 107.14(15) ?
C29 C25 C24 . . 107.81(16) ?
N2 C25 C28 . . 115.95(15) ?
C29 C25 C28 . . 107.60(17) ?
C24 C25 C28 . . 110.73(16) ?
C21 C26 H26A . . 109.500000 ?
C21 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C21 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C21 C27 H27A . . 109.500000 ?
C21 C27 H27B . . 109.500000 ?
H27A C27 H27B . . 109.500000 ?
C21 C27 H27C . . 109.500000 ?
H27A C27 H27C . . 109.500000 ?
H27B C27 H27C . . 109.500000 ?
C25 C28 H28A . . 109.500000 ?
C25 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C25 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C25 C29 H29A . . 109.500000 ?
C25 C29 H29B . . 109.500000 ?
H29A C29 H29B . . 109.500000 ?
C25 C29 H29C . . 109.500000 ?
H29A C29 H29C . . 109.500000 ?
H29B C29 H29C . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 C1 N1 O2 . . . . 174.3(9) ?
C2 C1 N1 O2 . . . . -81.3(10) ?
C4 C1 N1 O1 . . . . -6.1(11) ?
C2 C1 N1 O1 . . . . 98.3(11) ?
C4 C1 N1A O2A . . . . -11.(3) ?
C2 C1 N1A O2A . . . . 88.(2) ?
C4 C1 N1A O1A . . . . 176.3(17) ?
C2 C1 N1A O1A . . . . -85.(2) ?
C25 N2 O4 C3 . . . . -128.70(14) ?
C21 N2 O4 C3 . . . . 104.83(16) ?
N1 C1 C2 C3 . . . . -141.9(6) ?
C4 C1 C2 C3 . . . . -17.20(14) ?
N1A C1 C2 C3 . . . . -127.7(10) ?
N2 O4 C3 C2 . . . . 8.3(2) ?
N2 O4 C3 C5 . . . . -124.53(14) ?
N2 O4 C3 C4 . . . . 113.41(16) ?
C1 C2 C3 O4 . . . . 136.70(16) ?
C1 C2 C3 C5 . . . . -91.58(16) ?
C1 C2 C3 C4 . . . . 16.77(13) ?
N1 C1 C4 C3 . . . . 132.6(4) ?
N1A C1 C4 C3 . . . . 133.4(8) ?
C2 C1 C4 C3 . . . . 16.92(13) ?
O4 C3 C4 C1 . . . . -140.24(15) ?
C2 C3 C4 C1 . . . . -16.98(13) ?
C5 C3 C4 C1 . . . . 96.36(15) ?
O4 C3 C5 O3 . . . . 144.92(17) ?
C2 C3 C5 O3 . . . . 8.3(2) ?
C4 C3 C5 O3 . . . . -87.9(2) ?
O4 C3 C5 C11 . . . . -41.1(2) ?
C2 C3 C5 C11 . . . . -177.73(15) ?
C4 C3 C5 C11 . . . . 86.05(19) ?
O3 C5 C11 C20 . . . . 166.54(18) ?
C3 C5 C11 C20 . . . . -7.3(3) ?
O3 C5 C11 C12 . . . . -8.1(3) ?
C3 C5 C11 C12 . . . . 178.01(17) ?
C20 C11 C12 C13 . . . . -1.0(3) ?
C5 C11 C12 C13 . . . . 173.85(17) ?
C11 C12 C13 C14 . . . . -0.2(3) ?
C12 C13 C14 C15 . . . . -177.51(19) ?
C12 C13 C14 C19 . . . . 1.5(3) ?
C13 C14 C15 C16 . . . . 178.91(18) ?
C19 C14 C15 C16 . . . . -0.1(3) ?
C14 C15 C16 C17 . . . . 1.5(3) ?
C15 C16 C17 C18 . . . . -1.1(3) ?
C16 C17 C18 C19 . . . . -0.8(3) ?
C17 C18 C19 C20 . . . . -176.97(18) ?
C17 C18 C19 C14 . . . . 2.2(3) ?
C13 C14 C19 C18 . . . . 179.19(17) ?
C15 C14 C19 C18 . . . . -1.8(3) ?
C13 C14 C19 C20 . . . . -1.6(3) ?
C15 C14 C19 C20 . . . . 177.42(17) ?
C12 C11 C20 C19 . . . . 0.9(3) ?
C5 C11 C20 C19 . . . . -173.74(17) ?
C18 C19 C20 C11 . . . . 179.65(17) ?
C14 C19 C20 C11 . . . . 0.4(3) ?
O4 N2 C21 C27 . . . . -72.88(17) ?
C25 N2 C21 C27 . . . . 168.87(15) ?
O4 N2 C21 C22 . . . . 172.00(14) ?
C25 N2 C21 C22 . . . . 53.8(2) ?
O4 N2 C21 C26 . . . . 48.04(19) ?
C25 N2 C21 C26 . . . . -70.2(2) ?
N2 C21 C22 C23 . . . . -53.9(2) ?
C27 C21 C22 C23 . . . . -168.88(16) ?
C26 C21 C22 C23 . . . . 72.7(2) ?
C21 C22 C23 C24 . . . . 57.8(2) ?
C22 C23 C24 C25 . . . . -58.0(2) ?
O4 N2 C25 C29 . . . . 70.96(17) ?
C21 N2 C25 C29 . . . . -169.82(15) ?
O4 N2 C25 C24 . . . . -173.49(14) ?
C21 N2 C25 C24 . . . . -54.27(19) ?
O4 N2 C25 C28 . . . . -49.29(19) ?
C21 N2 C25 C28 . . . . 69.9(2) ?
C23 C24 C25 N2 . . . . 54.5(2) ?
C23 C24 C25 C29 . . . . 169.69(16) ?
C23 C24 C25 C28 . . . . -72.8(2) ?

