# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_SIM-300
_database_code_depnum_ccdc_archive 'CCDC 2512929'
loop_
_audit_author_name
_audit_author_address
wangtian
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H40 N4 O4, 1[C4H8O2]'
_chemical_formula_sum            'C61 H48 N4 O6'
_chemical_formula_weight         933.03
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.771(2)
_cell_length_b                   25.771(2)
_cell_length_c                   7.6244(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5063.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      45.038
_cell_measurement_theta_min      2.983
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.5489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1575 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7309.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.086
_diffrn_reflns_theta_min         2.984
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_target            Mo
_diffrn_source_voltage           69.9
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1042
_reflns_number_total             2494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.100
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     568
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      0.918
_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)+(0.1452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C14A, C12A, C11A, C9A, C13A, C10A, C15A, C8A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Same fragment restrains
{C1, O1A, N1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A,
C14A, C15A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C1, O1, N1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15}
5. Others
 Sof(O1A)=Sof(N1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=1-FVAR(1)
 Sof(O1)=Sof(N1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C8A(H8A),
 C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A), C15A(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C1 C 0.500000 0.750000 0.625000 0.0959(14) Uani 1 4 d DS TU P . .
O1 O 0.6106(4) 0.4284(5) -0.6245(10) 0.186(3) Uani 0.685(4) 1 d D U P A 1
N1 N 0.55332(18) 0.58222(16) 0.1600(4) 0.1097(13) Uani 0.685(4) 1 d D U P A 1
C2 C 0.5156(5) 0.7036(5) 0.5066(15) 0.0928(15) Uani 0.685(4) 1 d D U P A 1
C3 C 0.4789(4) 0.6887(3) 0.3775(9) 0.0996(18) Uani 0.685(4) 1 d D U P A 1
H3 H 0.446877 0.705348 0.372091 0.120 Uiso 0.685(4) 1 calc R U P A 1
C4 C 0.4904(4) 0.6499(3) 0.2605(8) 0.1044(18) Uani 0.685(4) 1 d D U P A 1
H4 H 0.466463 0.640885 0.174456 0.125 Uiso 0.685(4) 1 calc R U P A 1
C5 C 0.5383(4) 0.6236(2) 0.2701(7) 0.1015(15) Uani 0.685(4) 1 d D U P A 1
C6 C 0.5710(4) 0.6366(4) 0.3999(9) 0.1054(18) Uani 0.685(4) 1 d D U P A 1
H6 H 0.602067 0.618435 0.411452 0.126 Uiso 0.685(4) 1 calc R U P A 1
C7 C 0.5601(4) 0.6759(4) 0.5164(11) 0.1005(19) Uani 0.685(4) 1 d D U P A 1
H7 H 0.583947 0.683608 0.604150 0.121 Uiso 0.685(4) 1 calc R U P A 1
C8 C 0.5359(2) 0.57850(18) 0.0084(5) 0.1071(14) Uani 0.685(4) 1 d D U P A 1
H8 H 0.511931 0.602859 -0.030725 0.128 Uiso 0.685(4) 1 calc R U P A 1
C9 C 0.5522(2) 0.53665(19) -0.1109(5) 0.1128(14) Uani 0.685(4) 1 d D U P A 1
C10 C 0.5410(3) 0.5398(2) -0.2865(6) 0.1291(17) Uani 0.685(4) 1 d D U P A 1
H10 H 0.520798 0.567124 -0.327958 0.155 Uiso 0.685(4) 1 calc R U P A 1
C11 C 0.5592(3) 0.5031(3) -0.4019(8) 0.1376(18) Uani 0.685(4) 1 d D U P A 1
H11 H 0.550682 0.505317 -0.520207 0.165 Uiso 0.685(4) 1 calc R U P A 1
C12 C 0.5899(4) 0.4629(4) -0.3432(11) 0.1359(17) Uani 0.685(4) 1 d D U P A 1
C13 C 0.5992(3) 0.4588(3) -0.1674(10) 0.1418(18) Uani 0.685(4) 1 d D U P A 1
H13 H 0.618074 0.430682 -0.125122 0.170 Uiso 0.685(4) 1 calc R U P A 1
C14 C 0.5809(3) 0.4957(3) -0.0516(8) 0.1275(17) Uani 0.685(4) 1 d D U P A 1
H14 H 0.588242 0.492623 0.067395 0.153 Uiso 0.685(4) 1 calc R U P A 1
C15 C 0.6115(4) 0.4231(4) -0.4645(10) 0.163(2) Uani 0.685(4) 1 d D U P A 1
H15 H 0.626179 0.393236 -0.417339 0.196 Uiso 0.685(4) 1 calc R U P A 1
O1A O 0.5868(8) 0.4320(10) -0.6357(18) 0.178(5) Uani 0.315(4) 1 d D U P A 2
N1A N 0.5437(4) 0.5996(3) 0.0830(10) 0.111(2) Uani 0.315(4) 1 d D U P A 2
C2A C 0.5095(10) 0.7055(11) 0.489(3) 0.096(2) Uani 0.315(4) 1 d D U P A 2
C3A C 0.5587(8) 0.6814(9) 0.487(2) 0.099(3) Uani 0.315(4) 1 d D U P A 2
H3A H 0.583777 0.691042 0.568606 0.119 Uiso 0.315(4) 1 calc R U P A 2
C4A C 0.5696(8) 0.6433(8) 0.3637(19) 0.102(3) Uani 0.315(4) 1 d D U P A 2
H4A H 0.600934 0.625460 0.368984 0.122 Uiso 0.315(4) 1 calc R U P A 2
C5A C 0.5335(8) 0.6314(5) 0.2302(16) 0.102(2) Uani 0.315(4) 1 d D U P A 2
C6A C 0.4897(7) 0.6600(6) 0.2255(19) 0.102(3) Uani 0.315(4) 1 d D U P A 2
H6A H 0.466110 0.654076 0.135475 0.122 Uiso 0.315(4) 1 calc R U P A 2
C7A C 0.4786(8) 0.6973(7) 0.3470(19) 0.097(3) Uani 0.315(4) 1 d D U P A 2
H7A H 0.449043 0.717597 0.332262 0.117 Uiso 0.315(4) 1 calc R U P A 2
C8A C 0.5614(4) 0.5550(3) 0.0973(10) 0.116(2) Uani 0.315(4) 1 d D U P A 2
H8A H 0.566870 0.541590 0.209093 0.139 Uiso 0.315(4) 1 calc R U P A 2
C9A C 0.5740(3) 0.5225(3) -0.0551(12) 0.122(2) Uani 0.315(4) 1 d D U P A 2
C10A C 0.5980(5) 0.4753(4) -0.0314(14) 0.136(3) Uani 0.315(4) 1 d D U P A 2
H10A H 0.606071 0.464111 0.081220 0.163 Uiso 0.315(4) 1 calc R U P A 2
C11A C 0.6100(6) 0.4446(5) -0.1733(18) 0.141(3) Uani 0.315(4) 1 d D U P A 2
H11A H 0.626266 0.412772 -0.155674 0.169 Uiso 0.315(4) 1 calc R U P A 2
C12A C 0.5983(6) 0.4605(6) -0.341(2) 0.142(2) Uani 0.315(4) 1 d D U P A 2
C13A C 0.5745(6) 0.5073(6) -0.3645(15) 0.136(3) Uani 0.315(4) 1 d D U P A 2
H13A H 0.566324 0.518561 -0.477048 0.163 Uiso 0.315(4) 1 calc R U P A 2
C14A C 0.5624(5) 0.5381(4) -0.2215(12) 0.129(2) Uani 0.315(4) 1 d D U P A 2
H14A H 0.546216 0.569881 -0.239151 0.155 Uiso 0.315(4) 1 calc R U P A 2
C15A C 0.6108(8) 0.4281(6) -0.4973(18) 0.153(3) Uani 0.315(4) 1 d D U P A 2
H15A H 0.637603 0.404056 -0.489645 0.183 Uiso 0.315(4) 1 calc R U P A 2


_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
C1 C2 1.551(4) . ?
C1 C2 1.552(4) 12_767 ?
C1 C2 1.552(4) 15_566 ?
C1 C2 1.552(4) 6_564 ?
C1 C2A 1.563(6) 12_767 ?
C1 C2A 1.563(6) 6_564 ?
C1 C2A 1.563(6) . ?
C1 C2A 1.563(6) 15_566 ?
O1 C15 1.228(7) . ?
N1 C5 1.411(5) . ?
N1 C8 1.244(5) . ?
C2 C3 1.417(9) . ?
C2 C7 1.354(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(10) . ?
C5 C6 1.343(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.472(6) . ?
C9 C10 1.372(6) . ?
C9 C14 1.367(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(11) . ?
C12 C13 1.366(10) . ?
C12 C15 1.489(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O1A C15A 1.227(10) . ?
N1A C5A 1.415(7) . ?
N1A C8A 1.242(8) . ?
C2A C3A 1.411(15) . ?
C2A C7A 1.364(13) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.390(12) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.413(14) . ?
C5A C6A 1.347(12) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.366(12) . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.468(8) . ?
C9A C10A 1.376(9) . ?
C9A C14A 1.364(10) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.376(11) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.377(15) . ?
C12A C13A 1.365(14) . ?
C12A C15A 1.490(8) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.383(11) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?

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
C2 C1 C2 109.8(6) . 12_767 ?
C2 C1 C2 108.8(11) 12_767 15_566 ?
C2 C1 C2 109.8(6) . 15_566 ?
C2 C1 C2 109.8(6) 12_767 6_564 ?
C2 C1 C2 108.8(11) . 6_564 ?
C2 C1 C2 109.8(6) 15_566 6_564 ?
C2 C1 C2A 108.4(16) . 12_767 ?
C2 C1 C2A 102.8(7) 12_767 15_566 ?
C2 C1 C2A 108.4(16) 12_767 6_564 ?
C2 C1 C2A 7.7(11) 12_767 12_767 ?
C2 C1 C2A 7.7(11) 6_564 6_564 ?
C2 C1 C2A 7.7(11) 15_566 15_566 ?
C2 C1 C2A 117.0(12) 15_566 6_564 ?
C2 C1 C2A 108.4(16) 6_564 15_566 ?
C2 C1 C2A 102.8(7) 15_566 12_767 ?
C2 C1 C2A 117.0(12) . 15_566 ?
C2 C1 C2A 117.0(12) 6_564 12_767 ?
C2 C1 C2A 102.8(7) . 6_564 ?
C2A C1 C2A 97(3) 12_767 15_566 ?
C2A C1 C2A 116.0(15) 12_767 . ?
C2A C1 C2A 116.0(15) 15_566 6_564 ?
C2A C1 C2A 97(3) 6_564 . ?
C2A C1 C2A 116.0(15) 15_566 . ?
C2A C1 C2A 116.0(15) 12_767 6_564 ?
C8 N1 C5 120.8(5) . . ?
C3 C2 C1 116.1(6) . . ?
C7 C2 C1 126.4(6) . . ?
C7 C2 C3 117.5(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 N1 124.9(6) . . ?
C6 C5 N1 117.0(6) . . ?
C6 C5 C4 117.9(3) . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 121.8(6) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
N1 C8 H8 119.1 . . ?
N1 C8 C9 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.9(5) . . ?
C14 C9 C8 121.1(4) . . ?
C14 C9 C10 118.9(5) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C15 122.1(7) . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 C15 119.3(8) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(6) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 120.4(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O1 C15 C12 122.3(7) . . ?
O1 C15 H15 118.9 . . ?
C12 C15 H15 118.9 . . ?
C8A N1A C5A 122.3(8) . . ?
C3A C2A C1 118.1(12) . . ?
C7A C2A C1 123.3(12) . . ?
C7A C2A C3A 116.6(7) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.1(11) . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 119.7 . . ?
C3A C4A C5A 120.5(10) . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A N1A 125.0(11) . . ?
C6A C5A N1A 116.9(9) . . ?
C6A C5A C4A 116.9(5) . . ?
C5A C6A H6A 118.6 . . ?
C5A C6A C7A 122.9(10) . . ?
C7A C6A H6A 118.6 . . ?
C2A C7A C6A 121.8(10) . . ?
C2A C7A H7A 119.1 . . ?
C6A C7A H7A 119.1 . . ?
N1A C8A H8A 118.7 . . ?
N1A C8A C9A 122.6(7) . . ?
C9A C8A H8A 118.7 . . ?
C10A C9A C8A 120.0(7) . . ?
C14A C9A C8A 121.4(6) . . ?
C14A C9A C10A 118.7(7) . . ?
C9A C10A H10A 119.8 . . ?
C11A C10A C9A 120.5(8) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A H11A 119.7 . . ?
C10A C11A C12A 120.6(8) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A C15A 121.9(11) . . ?
C13A C12A C11A 118.9(6) . . ?
C13A C12A C15A 119.2(11) . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.3(9) . . ?
C14A C13A H13A 119.9 . . ?
C9A C14A C13A 121.1(8) . . ?
C9A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
O1A C15A C12A 122.1(10) . . ?
O1A C15A H15A 118.9 . . ?
C12A C15A H15A 118.9 . . ?

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
C1 C2 C3 C4 176.5(9) . . . . ?
C1 C2 C7 C6 -177.4(12) . . . . ?
C1 C2A C3A C4A -177(2) . . . . ?
C1 C2A C7A C6A 176(2) . . . . ?
N1 C5 C6 C7 -179.3(8) . . . . ?
N1 C8 C9 C10 -166.3(5) . . . . ?
N1 C8 C9 C14 10.2(8) . . . . ?
C2 C1 C2 C3 67.1(6) 15_566 . . . ?
C2 C1 C2 C3 -173.3(12) 12_767 . . . ?
C2 C1 C2 C3 -53.1(9) 6_564 . . . ?
C2 C1 C2 C7 7.6(14) 12_767 . . . ?
C2 C1 C2 C7 127.8(17) 6_564 . . . ?
C2 C1 C2 C7 -112.0(19) 15_566 . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C3 C2 C7 C6 3.6(18) . . . . ?
C3 C4 C5 N1 178.1(7) . . . . ?
C3 C4 C5 C6 2.2(10) . . . . ?
C4 C5 C6 C7 -3.0(11) . . . . ?
C5 N1 C8 C9 178.1(6) . . . . ?
C5 C6 C7 C2 0.1(14) . . . . ?
C7 C2 C3 C4 -4.3(17) . . . . ?
C8 N1 C5 C4 28.2(10) . . . . ?
C8 N1 C5 C6 -155.8(6) . . . . ?
C8 C9 C10 C11 175.1(5) . . . . ?
C8 C9 C14 C13 -175.1(5) . . . . ?
C9 C10 C11 C12 -1.3(10) . . . . ?
C10 C9 C14 C13 1.4(8) . . . . ?
C10 C11 C12 C13 3.9(10) . . . . ?
C10 C11 C12 C15 -178.4(6) . . . . ?
C11 C12 C13 C14 -4.0(9) . . . . ?
C11 C12 C15 O1 12.5(13) . . . . ?
C12 C13 C14 C9 1.4(9) . . . . ?
C13 C12 C15 O1 -169.9(11) . . . . ?
C14 C9 C10 C11 -1.4(9) . . . . ?
C15 C12 C13 C14 178.3(6) . . . . ?
N1A C5A C6A C7A -171.0(17) . . . . ?
N1A C8A C9A C10A 173.9(11) . . . . ?
N1A C8A C9A C14A -6.1(11) . . . . ?
C2A C1 C2A C3A -6(3) 12_767 . . . ?
C2A C1 C2A C3A -119(4) 15_566 . . . ?
C2A C1 C2A C3A 117(3) 6_564 . . . ?
C2A C1 C2A C7A -46(2) 6_564 . . . ?
C2A C1 C2A C7A -170(3) 12_767 . . . ?
C2A C1 C2A C7A 77.1(18) 15_566 . . . ?
C2A C3A C4A C5A 5(3) . . . . ?
C3A C2A C7A C6A 12(4) . . . . ?
C3A C4A C5A N1A 169.5(18) . . . . ?
C3A C4A C5A C6A 3(3) . . . . ?
C4A C5A C6A C7A -3(3) . . . . ?
C5A N1A C8A C9A -177.6(12) . . . . ?
C5A C6A C7A C2A -5(3) . . . . ?
C7A C2A C3A C4A -13(4) . . . . ?
C8A N1A C5A C4A 54(2) . . . . ?
C8A N1A C5A C6A -139.6(16) . . . . ?
C8A C9A C10A C11A -179.9(3) . . . . ?
C8A C9A C14A C13A 179.9(3) . . . . ?
C9A C10A C11A C12A -0.1(3) . . . . ?
C10A C9A C14A C13A 0.0(4) . . . . ?
C10A C11A C12A C13A 0.1(2) . . . . ?
C10A C11A C12A C15A -179.9(2) . . . . ?
C11A C12A C13A C14A -0.1(3) . . . . ?
C11A C12A C15A O1A 155(2) . . . . ?
C12A C13A C14A C9A 0.0(4) . . . . ?
C13A C12A C15A O1A -25(2) . . . . ?
C14A C9A C10A C11A 0.1(4) . . . . ?
C15A C12A C13A C14A 180.0(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 200 electrons were 
found in a volume of 816Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O2] per Asymmetric Unit 
which account for 192 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.000 -0.600 203.7 49.6 '1 C4H8O2'
2 0.250 0.500 -0.442 203.7 49.6 '1 C4H8O2'
3 0.750 0.000 -0.942 203.7 49.6 '1 C4H8O2'
4 0.750 0.500 -0.100 203.7 49.6 '1 C4H8O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
