# Supplementary Information (SI) for ChemComm.
# 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_4E-THF
_database_code_depnum_ccdc_archive 'CCDC 2463084'
loop_
_audit_author_name
_audit_author_address
'Yingxiang Ye'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2025-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 N2 O8, 1[C4H8O]'
_chemical_formula_sum            'C42 H38 N2 O9'
_chemical_formula_weight         714.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9506(4)
_cell_length_b                   11.9443(8)
_cell_length_c                   13.0049(8)
_cell_angle_alpha                83.657(5)
_cell_angle_beta                 78.757(5)
_cell_angle_gamma                84.862(5)
_cell_volume                     898.85(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3124
_cell_measurement_temperature    293.4(2)
_cell_measurement_theta_max      72.7110
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.753
_diffrn_reflns_theta_min         3.481
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.4(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  33.00   1.00    1.00    --  -40.32  86.00 144.00  108
  2  ω      6.00  54.00   1.00    1.00    --   40.32 -86.00  26.00   48
  3  ω    114.00 139.00   1.00    5.00    --  103.24  86.00 144.00   25
  4  ω     64.00 104.00   1.00    5.00    --  103.24 -86.00  26.00   40
  5  ω    -86.00 -16.00   1.00    1.00    --  -40.32 -38.00-150.00   70
  6  ω   -100.00 -13.00   1.00    1.00    --  -40.32 -57.00 -30.00   87
  7  ω     73.00 113.00   1.00    1.00    --   40.32  57.00 -90.00   40
  8  ω     15.00  52.00   1.00    1.00    --   40.32  57.00 -90.00   37
  9  ω     30.00 116.00   1.00    5.00    --  103.24-125.00  60.00   86
 10  ω     77.00 167.00   1.00    5.00    --  103.24  45.00 -30.00   90
 11  ω     21.00 102.00   1.00    5.00    --  103.24 -94.00-180.00   81
 12  ω     30.00  69.00   1.00    5.00    --  103.24-125.00 -30.00   39
 13  ω     31.00 131.00   1.00    5.00    --  103.24 -30.00   0.00  100
 14  ω     73.00 108.00   1.00    5.00    --  103.24-125.00 -30.00   35
 15  ω    129.00 170.00   1.00    5.00    --  103.24  45.00-180.00   41
 16  ω     38.00 116.00   1.00    5.00    --  103.24-125.00-180.00   78
 17  ω    126.00 151.00   1.00    5.00    --  103.24 125.00-150.00   25
 18  ω    127.00 158.00   1.00    5.00    --  103.24 125.00  90.00   31
 19  ω     75.00 177.00   1.00    5.00    --  103.24  30.00-120.00  102
 20  ω     38.00 106.00   1.00    5.00    --  103.24 -45.00-180.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1212003000
_diffrn_orient_matrix_UB_12      0.1189993000
_diffrn_orient_matrix_UB_13      0.0086942000
_diffrn_orient_matrix_UB_21      0.0677047000
_diffrn_orient_matrix_UB_22      0.0029614000
_diffrn_orient_matrix_UB_23      0.1080746000
_diffrn_orient_matrix_UB_31      0.2252562000
_diffrn_orient_matrix_UB_32      0.0524771000
_diffrn_orient_matrix_UB_33      -0.0544538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2632
_reflns_number_total             3445
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.035
_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)+(0.1173P)²+0.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C4(H4), C16(H16), C9(H9), C6(H6), C13(H13), C5(H5)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O3 O 1.2173(3) 0.61931(13) 0.81631(14) 0.0632(5) Uani 1 1 d . . . . .
O1 O 0.1972(3) 0.10540(17) 0.51506(12) 0.0656(5) Uani 1 1 d . . . . .
N1 N 0.9204(3) 0.12024(12) 0.92501(12) 0.0392(4) Uani 1 1 d . . . . .
O4 O 0.8416(3) 0.66414(14) 0.8611(2) 0.0813(6) Uani 1 1 d . . . . .
C10 C 0.7903(3) 0.04870(14) 0.88511(14) 0.0372(4) Uani 1 1 d . . . . .
C12 C 0.9356(3) 0.23916(14) 0.90497(13) 0.0370(4) Uani 1 1 d . . . . .
C11 C 1.0312(3) 0.05484(14) 0.99745(14) 0.0374(4) Uani 1 1 d . . . . .
C8 C 0.6738(3) 0.08330(15) 0.79627(14) 0.0378(4) Uani 1 1 d . . . . .
C7 C 0.4849(3) 0.02650(15) 0.78555(15) 0.0413(4) Uani 1 1 d . . . . .
H7 H 0.4263 -0.0281 0.8382 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7415(3) 0.31381(16) 0.92284(16) 0.0434(4) Uani 1 1 d . . . . .
H14 H 0.5972 0.2868 0.9477 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9794(3) 0.47019(15) 0.86745(14) 0.0419(4) Uani 1 1 d . . . . .
C18 C 1.0006(4) 0.59427(17) 0.84800(16) 0.0496(5) Uani 1 1 d . . . . .
C15 C 0.7661(3) 0.42854(16) 0.90313(16) 0.0461(4) Uani 1 1 d . . . . .
H15 H 0.6367 0.4786 0.9141 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3841(3) 0.05065(17) 0.69737(15) 0.0451(4) Uani 1 1 d . . . . .
H4 H 0.2600 0.0115 0.6909 0.054 Uiso 1 1 calc R U . . .
O2 O 0.4656(5) 0.2230(3) 0.44784(17) 0.1117(10) Uani 1 1 d . . . . .
C3 C 0.4675(3) 0.13308(18) 0.61859(15) 0.0453(4) Uani 1 1 d . . . . .
C16 C 1.1717(3) 0.39507(17) 0.84954(17) 0.0482(5) Uani 1 1 d . . . . .
H16 H 1.3159 0.4223 0.8246 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8189(3) -0.05983(15) 0.93254(14) 0.0402(4) Uani 1 1 d . . . . .
H9 H 0.7521 -0.1234 0.9204 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7534(3) 0.16684(17) 0.71741(15) 0.0449(4) Uani 1 1 d . . . . .
H6 H 0.8770 0.2065 0.7235 0.054 Uiso 1 1 calc R U . . .
C13 C 1.1498(3) 0.28034(16) 0.86849(17) 0.0467(5) Uani 1 1 d . . . . .
H13 H 1.2793 0.2304 0.8567 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6506(3) 0.19138(19) 0.63032(15) 0.0492(5) Uani 1 1 d . . . . .
H5 H 0.7052 0.2479 0.5788 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3775(4) 0.1600(2) 0.51963(17) 0.0559(5) Uani 1 1 d . . . . .
C19 C 1.2643(5) 0.7362(2) 0.7945(2) 0.0717(7) Uani 1 1 d . . . . .
H19A H 1.2019 0.7682 0.7341 0.108 Uiso 1 1 calc R U . . .
H19B H 1.4273 0.7427 0.7805 0.108 Uiso 1 1 calc R U . . .
H19C H 1.1950 0.7761 0.8543 0.108 Uiso 1 1 calc R U . . .
C1 C 0.1035(5) 0.1287(3) 0.4197(2) 0.0727(7) Uani 1 1 d . . . . .
H1A H 0.2121 0.1011 0.3618 0.109 Uiso 1 1 calc R U . . .
H1B H 0.0730 0.2087 0.4061 0.109 Uiso 1 1 calc R U . . .
H1C H -0.0367 0.0919 0.4280 0.109 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
O3 C18 1.325(3) . ?
O3 C19 1.435(3) . ?
O1 C2 1.319(3) . ?
O1 C1 1.446(3) . ?
N1 C10 1.404(2) . ?
N1 C12 1.423(2) . ?
N1 C11 1.386(2) . ?
O4 C18 1.203(3) . ?
C10 C8 1.464(2) . ?
C10 C9 1.384(3) . ?
C12 C14 1.393(2) . ?
C12 C13 1.384(3) . ?
C11 C11 1.384(3) 2_757 ?
C11 C9 1.402(2) 2_757 ?
C8 C7 1.401(2) . ?
C8 C6 1.393(3) . ?
C7 H7 0.9300 . ?
C7 C4 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C17 C18 1.488(3) . ?
C17 C15 1.381(3) . ?
C17 C16 1.388(3) . ?
C15 H15 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.390(3) . ?
O2 C2 1.199(3) . ?
C3 C5 1.386(3) . ?
C3 C2 1.480(3) . ?
C16 H16 0.9300 . ?
C16 C13 1.379(3) . ?
C9 C11 1.402(2) 2_757 ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.381(3) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C18 O3 C19 118.1(2) . . ?
C2 O1 C1 116.4(2) . . ?
C10 N1 C12 129.85(14) . . ?
C11 N1 C10 107.38(14) . . ?
C11 N1 C12 122.67(14) . . ?
N1 C10 C8 123.60(15) . . ?
C9 C10 N1 109.17(15) . . ?
C9 C10 C8 126.63(15) . . ?
C14 C12 N1 121.49(15) . . ?
C13 C12 N1 118.56(15) . . ?
C13 C12 C14 119.94(16) . . ?
N1 C11 C9 142.87(16) . 2_757 ?
C11 C11 N1 107.85(18) 2_757 . ?
C11 C11 C9 109.28(19) 2_757 2_757 ?
C7 C8 C10 119.61(16) . . ?
C6 C8 C10 122.06(15) . . ?
C6 C8 C7 118.21(16) . . ?
C8 C7 H7 119.6 . . ?
C4 C7 C8 120.82(17) . . ?
C4 C7 H7 119.6 . . ?
C12 C14 H14 120.4 . . ?
C15 C14 C12 119.17(16) . . ?
C15 C14 H14 120.4 . . ?
C15 C17 C18 119.92(18) . . ?
C15 C17 C16 119.20(17) . . ?
C16 C17 C18 120.88(18) . . ?
O3 C18 C17 111.88(18) . . ?
O4 C18 O3 123.63(19) . . ?
O4 C18 C17 124.5(2) . . ?
C14 C15 H15 119.4 . . ?
C17 C15 C14 121.18(17) . . ?
C17 C15 H15 119.4 . . ?
C7 C4 H4 119.8 . . ?
C7 C4 C3 120.31(17) . . ?
C3 C4 H4 119.8 . . ?
C4 C3 C2 123.72(18) . . ?
C5 C3 C4 118.94(17) . . ?
C5 C3 C2 117.30(18) . . ?
C17 C16 H16 119.9 . . ?
C13 C16 C17 120.27(18) . . ?
C13 C16 H16 119.9 . . ?
C10 C9 C11 106.32(15) . 2_757 ?
C10 C9 H9 126.8 . . ?
C11 C9 H9 126.8 2_757 . ?
C8 C6 H6 119.7 . . ?
C5 C6 C8 120.69(17) . . ?
C5 C6 H6 119.7 . . ?
C12 C13 H13 119.9 . . ?
C16 C13 C12 120.23(17) . . ?
C16 C13 H13 119.9 . . ?
C3 C5 H5 119.5 . . ?
C6 C5 C3 121.00(18) . . ?
C6 C5 H5 119.5 . . ?
O1 C2 C3 114.44(19) . . ?
O2 C2 O1 122.5(2) . . ?
O2 C2 C3 123.0(2) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
N1 C10 C8 C7 -156.32(17) . . . . ?
N1 C10 C8 C6 27.9(3) . . . . ?
N1 C10 C9 C11 0.0(2) . . . 2_757 ?
N1 C12 C14 C15 179.32(16) . . . . ?
N1 C12 C13 C16 -179.13(17) . . . . ?
C10 N1 C12 C14 56.8(3) . . . . ?
C10 N1 C12 C13 -124.3(2) . . . . ?
C10 N1 C11 C11 -0.4(2) . . . 2_757 ?
C10 N1 C11 C9 -179.8(2) . . . 2_757 ?
C10 C8 C7 C4 -174.20(17) . . . . ?
C10 C8 C6 C5 174.81(18) . . . . ?
C12 N1 C10 C8 12.4(3) . . . . ?
C12 N1 C10 C9 -175.99(17) . . . . ?
C12 N1 C11 C11 176.16(18) . . . 2_757 ?
C12 N1 C11 C9 -3.2(3) . . . 2_757 ?
C12 C14 C15 C17 -0.9(3) . . . . ?
C11 N1 C10 C8 -171.34(16) . . . . ?
C11 N1 C10 C9 0.3(2) . . . . ?
C11 N1 C12 C14 -118.97(19) . . . . ?
C11 N1 C12 C13 60.0(2) . . . . ?
C8 C10 C9 C11 171.28(17) . . . 2_757 ?
C8 C7 C4 C3 -0.9(3) . . . . ?
C8 C6 C5 C3 -0.6(3) . . . . ?
C7 C8 C6 C5 -1.1(3) . . . . ?
C7 C4 C3 C5 -0.8(3) . . . . ?
C7 C4 C3 C2 176.78(19) . . . . ?
C14 C12 C13 C16 -0.2(3) . . . . ?
C17 C16 C13 C12 0.4(3) . . . . ?
C18 C17 C15 C14 -179.36(17) . . . . ?
C18 C17 C16 C13 179.61(18) . . . . ?
C15 C17 C18 O3 178.65(18) . . . . ?
C15 C17 C18 O4 -0.1(3) . . . . ?
C15 C17 C16 C13 -0.8(3) . . . . ?
C4 C3 C5 C6 1.5(3) . . . . ?
C4 C3 C2 O1 5.2(3) . . . . ?
C4 C3 C2 O2 -172.3(3) . . . . ?
C16 C17 C18 O3 -1.8(3) . . . . ?
C16 C17 C18 O4 179.5(2) . . . . ?
C16 C17 C15 C14 1.1(3) . . . . ?
C9 C10 C8 C7 33.6(3) . . . . ?
C9 C10 C8 C6 -142.3(2) . . . . ?
C6 C8 C7 C4 1.8(3) . . . . ?
C13 C12 C14 C15 0.4(3) . . . . ?
C5 C3 C2 O1 -177.2(2) . . . . ?
C5 C3 C2 O2 5.3(4) . . . . ?
C2 C3 C5 C6 -176.2(2) . . . . ?
C19 O3 C18 O4 -1.2(3) . . . . ?
C19 O3 C18 C17 -179.96(19) . . . . ?
C1 O1 C2 O2 -2.4(4) . . . . ?
C1 O1 C2 C3 -179.9(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 43 electrons were 
found in a volume of 170Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] per formula unit 
which account for 40 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 -0.280 0.500 0.500 169.9 42.8 '1 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.280
_oxdiff_exptl_absorpt_empirical_full_min 0.406
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and Tetrahydrofuran'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_4E-Ace
_database_code_depnum_ccdc_archive 'CCDC 2463085'
loop_
_audit_author_name
_audit_author_address
'Yingxiang Ye'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2025-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 N2 O8'
_chemical_formula_sum            'C38 H30 N2 O8'
_chemical_formula_weight         642.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.7799(6)
_cell_length_b                   11.7694(14)
_cell_length_c                   14.1229(10)
_cell_angle_alpha                94.792(8)
_cell_angle_beta                 91.588(7)
_cell_angle_gamma                93.494(10)
_cell_volume                     789.83(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1275
_cell_measurement_temperature    291.02(15)
_cell_measurement_theta_max      72.4450
_cell_measurement_theta_min      3.1360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5092
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.771
_diffrn_reflns_theta_min         3.142
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.02(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -43.00   1.00    1.50    --  -40.45  70.00 172.00   26
  2  ω    -31.00  30.00   1.00    1.50    --  -40.45  70.00 172.00   61
  3  ω     78.00 123.00   1.00    7.50    --  103.24  70.00 172.00   45
  4  ω    131.00 169.00   1.00    7.50    --  103.24  70.00 172.00   38
  5  ω   -103.00 -26.00   1.00    1.50    --  -40.45 -70.00  41.00   77
  6  ω    -65.00  34.00   1.00    1.50    --  -40.45  38.00 -30.00   99
  7  ω     60.00  95.00   1.00    1.50    --   40.45-125.00 -60.00   35
  8  ω     98.00 135.00   1.00    7.50    --  103.24 125.00  60.00   37
  9  ω    100.00 170.00   1.00    7.50    --  103.24 125.00 120.00   70
 10  ω     90.00 115.00   1.00    7.50    --  103.24-125.00 -90.00   25
 11  ω     78.00 168.00   1.00    7.50    --  103.24  45.00-120.00   90
 12  ω     75.00 153.00   1.00    7.50    --  103.24  61.00 120.00   78
 13  ω     49.00 129.00   1.00    7.50    --  103.24 -61.00 150.00   80
 14  ω     36.00  62.00   1.00    7.50    --  103.24-125.00  90.00   26
 15  ω     79.00 115.00   1.00    7.50    --  103.24-125.00  90.00   36
 16  ω     86.00 112.00   1.00    7.50    --  103.24-125.00   0.00   26
 17  ω     90.00 116.00   1.00    7.50    --  103.24-125.00-180.00   26
 18  ω     46.00  71.00   1.00    7.50    --  103.24-125.00   0.00   25
 19  ω    139.00 165.00   1.00    7.50    --  103.24 125.00  60.00   26
 20  ω     37.00 128.00   1.00    7.50    --  103.24 -70.00  41.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1791217000
_diffrn_orient_matrix_UB_12      -0.1120811000
_diffrn_orient_matrix_UB_13      -0.0262007000
_diffrn_orient_matrix_UB_21      -0.1922442000
_diffrn_orient_matrix_UB_22      0.0292958000
_diffrn_orient_matrix_UB_23      0.0831568000
_diffrn_orient_matrix_UB_31      -0.1879726000
_diffrn_orient_matrix_UB_32      0.0624767000
_diffrn_orient_matrix_UB_33      -0.0662879000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1903
_reflns_number_total             3033
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      0.990
_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)+(0.0864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C13(H13), C15(H15), C14(H14), C8(H8), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.1724(5) 0.52908(19) 0.89817(14) 0.0449(5) Uani 1 1 d . . . . .
O2 O 0.9161(6) 0.99565(19) 0.70382(17) 0.0695(7) Uani 1 1 d . . . . .
O4 O 0.5994(6) 0.2562(2) 0.52916(15) 0.0769(8) Uani 1 1 d . . . . .
O3 O 0.2979(7) 0.3597(3) 0.45780(15) 0.0801(8) Uani 1 1 d . . . . .
O1 O 0.7484(7) 1.12077(19) 0.81201(19) 0.0811(8) Uani 1 1 d . . . . .
C12 C 0.2369(6) 0.4826(2) 0.80507(17) 0.0411(6) Uani 1 1 d . . . . .
C17 C 0.3554(6) 0.3855(2) 0.62639(17) 0.0429(6) Uani 1 1 d . . . . .
C4 C 0.3339(6) 0.7379(2) 0.89396(17) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.0381(6) 0.4642(2) 0.96229(17) 0.0444(6) Uani 1 1 d . . . . .
C9 C 0.6157(6) 0.9234(2) 0.81660(18) 0.0471(6) Uani 1 1 d . . . . .
C3 C 0.1845(6) 0.6433(2) 0.93646(17) 0.0427(6) Uani 1 1 d . . . . .
C2 C 0.0540(6) 0.6489(2) 1.02304(17) 0.0457(6) Uani 1 1 d . . . . .
H2 H 0.0317 0.7141 1.0633 0.055 Uiso 1 1 calc R . . . .
C16 C 0.4745(6) 0.3459(2) 0.70710(19) 0.0474(6) Uani 1 1 d . . . . .
H16 H 0.5957 0.2870 0.7013 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4128(7) 0.3941(2) 0.79637(18) 0.0482(7) Uani 1 1 d . . . . .
H13 H 0.4902 0.3667 0.8505 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1773(7) 0.4741(3) 0.63602(18) 0.0499(7) Uani 1 1 d . . . . .
H15 H 0.0972 0.5010 0.5821 0.060 Uiso 1 1 calc R . . . .
C14 C 0.1177(7) 0.5228(2) 0.72502(19) 0.0492(7) Uani 1 1 d . . . . .
H14 H -0.0017 0.5823 0.7311 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6823(7) 0.8122(2) 0.7902(2) 0.0517(7) Uani 1 1 d . . . . .
H8 H 0.8201 0.7988 0.7462 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5446(6) 0.7212(2) 0.8293(2) 0.0485(6) Uani 1 1 d . . . . .
H5 H 0.5942 0.6474 0.8119 0.058 Uiso 1 1 calc R . . . .
C6 C 0.2692(7) 0.8498(2) 0.92057(19) 0.0519(7) Uani 1 1 d . . . . .
H6 H 0.1289 0.8631 0.9637 0.062 Uiso 1 1 calc R . . . .
C7 C 0.4109(7) 0.9413(2) 0.88360(19) 0.0513(7) Uani 1 1 d . . . . .
H7 H 0.3690 1.0154 0.9037 0.062 Uiso 1 1 calc R . . . .
C10 C 0.7632(7) 1.0234(2) 0.7791(2) 0.0546(7) Uani 1 1 d . . . . .
C18 C 0.4100(7) 0.3346(3) 0.52924(19) 0.0526(7) Uani 1 1 d . . . . .
C11 C 1.0788(10) 1.0882(3) 0.6681(3) 0.0860(12) Uani 1 1 d . . . . .
H11A H 1.1976 1.0586 0.6194 0.129 Uiso 1 1 calc GR . . . .
H11B H 1.1922 1.1281 0.7190 0.129 Uiso 1 1 calc GR . . . .
H11C H 0.9555 1.1398 0.6420 0.129 Uiso 1 1 calc GR . . . .
C19 C 0.6637(11) 0.2027(4) 0.4375(3) 0.0908(14) Uani 1 1 d . . . . .
H19A H 0.6824 0.2597 0.3929 0.136 Uiso 1 1 calc GR . . . .
H19B H 0.5151 0.1472 0.4161 0.136 Uiso 1 1 calc GR . . . .
H19C H 0.8363 0.1657 0.4426 0.136 Uiso 1 1 calc GR . . . .


_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
N1 C12 1.430(3) . ?
N1 C1 1.380(4) . ?
N1 C3 1.404(3) . ?
O2 C10 1.336(4) . ?
O2 C11 1.434(4) . ?
O4 C18 1.332(4) . ?
O4 C19 1.440(4) . ?
O3 C18 1.197(4) . ?
O1 C10 1.207(4) . ?
C12 C13 1.378(4) . ?
C12 C14 1.383(4) . ?
C17 C16 1.388(4) . ?
C17 C15 1.386(4) . ?
C17 C18 1.487(4) . ?
C4 C3 1.466(4) . ?
C4 C5 1.390(4) . ?
C4 C6 1.395(4) . ?
C1 C1 1.373(5) 2_567 ?
C1 C2 1.410(4) 2_567 ?
C9 C8 1.389(4) . ?
C9 C7 1.393(5) . ?
C9 C10 1.478(4) . ?
C3 C2 1.386(4) . ?
C2 C1 1.410(4) 2_567 ?
C2 H2 0.9300 . ?
C16 H16 0.9300 . ?
C16 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C8 C5 1.385(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
C1 N1 C12 122.2(2) . . ?
C1 N1 C3 107.4(2) . . ?
C3 N1 C12 129.7(2) . . ?
C10 O2 C11 115.7(3) . . ?
C18 O4 C19 116.1(3) . . ?
C13 C12 N1 118.8(2) . . ?
C13 C12 C14 120.3(2) . . ?
C14 C12 N1 120.8(2) . . ?
C16 C17 C18 121.9(3) . . ?
C15 C17 C16 119.4(2) . . ?
C15 C17 C18 118.7(2) . . ?
C5 C4 C3 122.6(2) . . ?
C5 C4 C6 118.0(3) . . ?
C6 C4 C3 119.4(3) . . ?
N1 C1 C2 142.5(2) . 2_567 ?
C1 C1 N1 108.6(3) 2_567 . ?
C1 C1 C2 108.9(3) 2_567 2_567 ?
C8 C9 C7 118.7(3) . . ?
C8 C9 C10 122.2(3) . . ?
C7 C9 C10 119.0(3) . . ?
N1 C3 C4 124.3(2) . . ?
C2 C3 N1 108.9(2) . . ?
C2 C3 C4 126.6(2) . . ?
C1 C2 H2 126.9 2_567 . ?
C3 C2 C1 106.2(2) . 2_567 ?
C3 C2 H2 126.9 . . ?
C17 C16 H16 120.0 . . ?
C13 C16 C17 120.0(2) . . ?
C13 C16 H16 120.0 . . ?
C12 C13 C16 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C16 C13 H13 120.0 . . ?
C17 C15 H15 119.7 . . ?
C14 C15 C17 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C12 C14 H14 120.2 . . ?
C15 C14 C12 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C9 C8 H8 119.8 . . ?
C5 C8 C9 120.3(3) . . ?
C5 C8 H8 119.8 . . ?
C4 C5 H5 119.3 . . ?
C8 C5 C4 121.4(3) . . ?
C8 C5 H5 119.3 . . ?
C4 C6 H6 119.6 . . ?
C7 C6 C4 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C9 C7 H7 119.7 . . ?
C6 C7 C9 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
O2 C10 C9 113.2(3) . . ?
O1 C10 O2 122.6(3) . . ?
O1 C10 C9 124.2(3) . . ?
O4 C18 C17 112.8(2) . . ?
O3 C18 O4 122.5(3) . . ?
O3 C18 C17 124.7(3) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N1 C12 C13 C16 178.7(3) . . . . ?
N1 C12 C14 C15 -178.1(3) . . . . ?
N1 C3 C2 C1 0.2(3) . . . 2_567 ?
C12 N1 C1 C1 -169.5(3) . . . 2_567 ?
C12 N1 C1 C2 8.5(6) . . . 2_567 ?
C12 N1 C3 C4 -15.8(4) . . . . ?
C12 N1 C3 C2 169.0(3) . . . . ?
C17 C16 C13 C12 -1.1(5) . . . . ?
C17 C15 C14 C12 -0.1(5) . . . . ?
C4 C3 C2 C1 -174.8(3) . . . 2_567 ?
C4 C6 C7 C9 2.0(4) . . . . ?
C1 N1 C12 C13 -61.2(4) . . . . ?
C1 N1 C12 C14 116.6(3) . . . . ?
C1 N1 C3 C4 174.2(2) . . . . ?
C1 N1 C3 C2 -1.0(3) . . . . ?
C9 C8 C5 C4 1.3(4) . . . . ?
C3 N1 C12 C13 130.1(3) . . . . ?
C3 N1 C12 C14 -52.1(4) . . . . ?
C3 N1 C1 C1 1.4(4) . . . 2_567 ?
C3 N1 C1 C2 179.4(4) . . . 2_567 ?
C3 C4 C5 C8 -180.0(3) . . . . ?
C3 C4 C6 C7 178.4(3) . . . . ?
C16 C17 C15 C14 -0.1(5) . . . . ?
C16 C17 C18 O4 -5.4(4) . . . . ?
C16 C17 C18 O3 174.4(4) . . . . ?
C13 C12 C14 C15 -0.3(5) . . . . ?
C15 C17 C16 C13 0.6(5) . . . . ?
C15 C17 C18 O4 175.5(3) . . . . ?
C15 C17 C18 O3 -4.7(5) . . . . ?
C14 C12 C13 C16 0.9(5) . . . . ?
C8 C9 C7 C6 -2.4(4) . . . . ?
C8 C9 C10 O2 14.1(4) . . . . ?
C8 C9 C10 O1 -166.2(3) . . . . ?
C5 C4 C3 N1 -20.0(4) . . . . ?
C5 C4 C3 C2 154.3(3) . . . . ?
C5 C4 C6 C7 0.0(4) . . . . ?
C6 C4 C3 N1 161.7(2) . . . . ?
C6 C4 C3 C2 -24.0(4) . . . . ?
C6 C4 C5 C8 -1.6(4) . . . . ?
C7 C9 C8 C5 0.8(4) . . . . ?
C7 C9 C10 O2 -168.6(3) . . . . ?
C7 C9 C10 O1 11.1(5) . . . . ?
C10 C9 C8 C5 178.0(3) . . . . ?
C10 C9 C7 C6 -179.8(3) . . . . ?
C18 C17 C16 C13 -178.5(3) . . . . ?
C18 C17 C15 C14 179.1(3) . . . . ?
C11 O2 C10 O1 4.2(5) . . . . ?
C11 O2 C10 C9 -176.1(3) . . . . ?
C19 O4 C18 O3 0.1(6) . . . . ?
C19 O4 C18 C17 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.451
_oxdiff_exptl_absorpt_empirical_full_min 0.585
