# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_xda_93_100k_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2414298'
loop_
_audit_author_name
_audit_author_address
'Jun Xu'
;Tianjin University
China
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-08-27 downloaded from the CCDC.
;
_audit_creation_date             2024-12-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 N2 O4'
_chemical_formula_sum            'C17 H22 N2 O4'
_chemical_formula_weight         318.36
_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 0.0181 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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.8864(7)
_cell_length_b                   5.8178(2)
_cell_length_c                   25.8026(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.691(4)
_cell_angle_gamma                90
_cell_volume                     3147.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.8290
_cell_measurement_theta_min      3.5600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9956
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.639
_diffrn_reflns_theta_min         3.577
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  98.00   0.50    1.00    --  105.17 -94.00   0.00   92
  2  ω     71.00 104.00   0.50    1.00    --  105.17 -94.00  90.00   66
  3  ω     35.00  62.00   0.50    1.00    --  105.17 -94.00  90.00   54
  4  ω    -16.00  18.00   0.50    0.25    --   47.02 -10.00  97.00   68
  5  ω    -24.00  38.00   0.50    0.25    --   47.02 -37.00 -30.00  124
  6  ω     62.00  87.00   0.50    1.00    --  105.17 -94.00-180.00   50
  7  ω    119.00 174.00   0.50    1.00    --  105.17  15.00-180.00  110
  8  ω     83.00 150.00   0.50    1.00    --  105.17  10.00 -88.00  134
  9  ω     53.00 121.00   0.50    0.25    --   47.02  10.00 -88.00  136
 10  ω   -105.00 -27.00   0.50    1.00    -- -100.00  77.00  60.00  156
 11  ω   -107.00 -63.00   0.50    1.00    -- -100.00  77.00 -30.00   88
 12  ω    -60.00 -34.00   0.50    1.00    -- -100.00  77.00 -30.00   52
 13  ω    -72.00 -29.00   0.50    1.00    -- -100.00  61.00-180.00   86
 14  ω    -70.00 -45.00   0.50    1.00    -- -100.00  61.00-150.00   50
 15  ω    -54.00 -29.00   0.50    1.00    -- -100.00  45.00-150.00   50
 16  ω    -54.00 -28.00   0.50    1.00    -- -100.00  45.00-120.00   52
 17  ω    -23.00   2.00   0.50    0.25    --  -47.02  10.00 -88.00   50
 18  ω    -73.00 -38.00   0.50    1.00    -- -100.00  61.00 -30.00   70
 19  ω    -54.00 -27.00   0.50    1.00    -- -100.00  45.00 120.00   54
 20  ω   -152.00 -79.00   0.50    1.00    -- -100.00 -10.00  97.00  146
 21  ω   -115.00 -29.00   0.50    0.25    --  -47.02 -10.00  97.00  172
 22  ω    -77.00 -31.00   0.50    0.25    --  -47.02 125.00 -90.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0692019000
_diffrn_orient_matrix_UB_12      -0.0338289000
_diffrn_orient_matrix_UB_13      -0.0354338000
_diffrn_orient_matrix_UB_21      0.0231998000
_diffrn_orient_matrix_UB_22      -0.0035601000
_diffrn_orient_matrix_UB_23      -0.0509898000
_diffrn_orient_matrix_UB_31      0.0086005000
_diffrn_orient_matrix_UB_32      -0.2626449000
_diffrn_orient_matrix_UB_33      0.0052279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2411
_reflns_number_total             3062
_reflns_odcompleteness_completeness 99.94
_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 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.029
_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)+(0.0509P)²+1.3682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C27(H27A,H27B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C46(H46), C40(H40)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C10(H10A,H10B,
 H10C)
;
_atom_sites_solution_hydrogens   mixed
_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
O21 O 0.62183(5) 0.50638(18) 0.36533(5) 0.0194(3) Uani 1 1 d . . . . .
O43 O 0.68941(5) -0.13407(18) 0.28347(5) 0.0206(3) Uani 1 1 d . . . . .
O33 O 0.54598(5) 0.24166(18) 0.36979(5) 0.0200(3) Uani 1 1 d . . . . .
O41 O 0.61361(6) 0.6693(2) 0.06004(5) 0.0266(3) Uani 1 1 d . . . . .
N37 N 0.58737(6) 0.2546(2) 0.29879(5) 0.0176(3) Uani 1 1 d . . . . .
N50 N 0.71166(6) -0.0284(2) 0.20487(5) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.69073(7) 0.1412(3) 0.16464(6) 0.0168(3) Uani 1 1 d . . . . .
C35 C 0.55165(7) 0.0551(3) 0.27157(6) 0.0175(3) Uani 1 1 d . . . . .
H35A H 0.505902 0.067092 0.269549 0.021 Uiso 1 1 calc R U . . .
H35B H 0.569085 -0.089511 0.290276 0.021 Uiso 1 1 calc R U . . .
C39 C 0.64219(7) 0.2699(3) 0.17508(6) 0.0164(3) Uani 1 1 d . . . . .
C5 C 0.67978(7) -0.0141(3) 0.24266(6) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.62860(7) 0.1743(3) 0.22522(6) 0.0159(3) Uani 1 1 d . . . . .
C49 C 0.61357(7) 0.4485(3) 0.14114(7) 0.0183(3) Uani 1 1 d . . . . .
H49 H 0.579744 0.535038 0.147719 0.022 Uiso 1 1 calc R U . . .
C13 C 0.58232(7) 0.3273(2) 0.34713(6) 0.0166(3) Uani 1 1 d . . . . .
C46 C 0.71308(7) 0.1866(3) 0.12060(7) 0.0197(3) Uani 1 1 d . . . . .
H46 H 0.746232 0.097362 0.113673 0.024 Uiso 1 1 calc R U . . .
C48 C 0.63634(8) 0.4968(3) 0.09676(7) 0.0198(3) Uani 1 1 d . . . . .
C27 C 0.63166(7) 0.3470(3) 0.27110(6) 0.0175(3) Uani 1 1 d . . . . .
H27A H 0.675415 0.356615 0.296032 0.021 Uiso 1 1 calc R U . . .
H27B H 0.618182 0.502008 0.256357 0.021 Uiso 1 1 calc R U . . .
C40 C 0.68529(8) 0.3669(3) 0.08708(7) 0.0201(3) Uani 1 1 d . . . . .
H40 H 0.699976 0.402698 0.056780 0.024 Uiso 1 1 calc R U . . .
C7 C 0.56144(7) 0.0672(3) 0.21546(6) 0.0176(3) Uani 1 1 d . . . . .
H7A H 0.528489 0.164924 0.191019 0.021 Uiso 1 1 calc R U . . .
H7B H 0.559683 -0.088116 0.199403 0.021 Uiso 1 1 calc R U . . .
C42 C 0.62685(8) 0.6117(3) 0.41873(7) 0.0200(3) Uani 1 1 d . . . . .
C44 C 0.67649(8) 0.7992(3) 0.42195(7) 0.0236(4) Uani 1 1 d . . . . .
H44A H 0.717265 0.728597 0.422322 0.035 Uiso 1 1 calc R U . . .
H44B H 0.681886 0.888758 0.455133 0.035 Uiso 1 1 calc R U . . .
H44C H 0.662210 0.900711 0.390474 0.035 Uiso 1 1 calc R U . . .
C24 C 0.56345(8) 0.7161(3) 0.41921(7) 0.0220(4) Uani 1 1 d . . . . .
H24A H 0.549239 0.824503 0.389070 0.033 Uiso 1 1 calc R U . . .
H24B H 0.568524 0.797358 0.453465 0.033 Uiso 1 1 calc R U . . .
H24C H 0.531652 0.593883 0.415423 0.033 Uiso 1 1 calc R U . . .
C34 C 0.56354(9) 0.8088(3) 0.06778(7) 0.0268(4) Uani 1 1 d . . . . .
H34A H 0.552232 0.926452 0.039438 0.040 Uiso 1 1 calc R U . . .
H34B H 0.577733 0.883286 0.103294 0.040 Uiso 1 1 calc R U . . .
H34C H 0.526186 0.712806 0.065932 0.040 Uiso 1 1 calc R U . . .
C10 C 0.65046(9) 0.4346(3) 0.46327(7) 0.0247(4) Uani 1 1 d . . . . .
H10A H 0.617739 0.316295 0.460205 0.037 Uiso 1 1 calc R U . . .
H10B H 0.659232 0.510098 0.498610 0.037 Uiso 1 1 calc R U . . .
H10C H 0.689625 0.363284 0.459742 0.037 Uiso 1 1 calc R U . . .
H50 H 0.7403(11) -0.139(4) 0.2051(9) 0.036(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O21 C13 1.3490(19) . ?
O21 C42 1.4828(19) . ?
O43 C5 1.2300(19) . ?
O33 C13 1.2206(19) . ?
O41 C48 1.371(2) . ?
O41 C34 1.423(2) . ?
N37 C35 1.462(2) . ?
N37 C13 1.351(2) . ?
N37 C27 1.4618(19) . ?
N50 C17 1.410(2) . ?
N50 C5 1.355(2) . ?
N50 H50 0.90(2) . ?
C17 C39 1.388(2) . ?
C17 C46 1.385(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C7 1.525(2) . ?
C39 C1 1.514(2) . ?
C39 C49 1.387(2) . ?
C5 C1 1.539(2) . ?
C1 C27 1.540(2) . ?
C1 C7 1.549(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.402(2) . ?
C46 H46 0.9500 . ?
C46 C40 1.384(2) . ?
C48 C40 1.391(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C40 H40 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C42 C44 1.525(2) . ?
C42 C24 1.518(2) . ?
C42 C10 1.519(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
C13 O21 C42 120.76(12) . . ?
C48 O41 C34 117.48(12) . . ?
C35 N37 C27 113.31(12) . . ?
C13 N37 C35 121.18(13) . . ?
C13 N37 C27 125.26(13) . . ?
C17 N50 H50 125.8(14) . . ?
C5 N50 C17 111.19(13) . . ?
C5 N50 H50 122.9(14) . . ?
C39 C17 N50 109.86(14) . . ?
C46 C17 N50 128.37(14) . . ?
C46 C17 C39 121.76(15) . . ?
N37 C35 H35A 111.3 . . ?
N37 C35 H35B 111.3 . . ?
N37 C35 C7 102.58(12) . . ?
H35A C35 H35B 109.2 . . ?
C7 C35 H35A 111.3 . . ?
C7 C35 H35B 111.3 . . ?
C17 C39 C1 108.45(13) . . ?
C49 C39 C17 120.92(14) . . ?
C49 C39 C1 130.61(14) . . ?
O43 C5 N50 125.75(14) . . ?
O43 C5 C1 125.87(13) . . ?
N50 C5 C1 108.37(13) . . ?
C39 C1 C5 101.92(12) . . ?
C39 C1 C27 116.18(12) . . ?
C39 C1 C7 114.78(13) . . ?
C5 C1 C27 111.88(13) . . ?
C5 C1 C7 109.76(12) . . ?
C27 C1 C7 102.54(11) . . ?
C39 C49 H49 121.2 . . ?
C39 C49 C48 117.63(14) . . ?
C48 C49 H49 121.2 . . ?
O21 C13 N37 110.42(13) . . ?
O33 C13 O21 126.10(14) . . ?
O33 C13 N37 123.47(14) . . ?
C17 C46 H46 121.3 . . ?
C40 C46 C17 117.50(14) . . ?
C40 C46 H46 121.3 . . ?
O41 C48 C49 124.56(14) . . ?
O41 C48 C40 114.76(14) . . ?
C40 C48 C49 120.68(15) . . ?
N37 C27 C1 104.30(12) . . ?
N37 C27 H27A 110.9 . . ?
N37 C27 H27B 110.9 . . ?
C1 C27 H27A 110.9 . . ?
C1 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C46 C40 C48 121.50(15) . . ?
C46 C40 H40 119.3 . . ?
C48 C40 H40 119.3 . . ?
C35 C7 C1 104.47(12) . . ?
C35 C7 H7A 110.9 . . ?
C35 C7 H7B 110.9 . . ?
C1 C7 H7A 110.9 . . ?
C1 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
O21 C42 C44 101.99(12) . . ?
O21 C42 C24 110.43(13) . . ?
O21 C42 C10 109.95(12) . . ?
C24 C42 C44 110.60(13) . . ?
C24 C42 C10 112.22(14) . . ?
C10 C42 C44 111.20(14) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C24 H24A 109.5 . . ?
C42 C24 H24B 109.5 . . ?
C42 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O41 C34 H34A 109.5 . . ?
O41 C34 H34B 109.5 . . ?
O41 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C10 H10A 109.5 . . ?
C42 C10 H10B 109.5 . . ?
C42 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
O43 C5 C1 C39 176.59(15) . . . . ?
O43 C5 C1 C27 51.8(2) . . . . ?
O43 C5 C1 C7 -61.3(2) . . . . ?
O41 C48 C40 C46 -179.94(15) . . . . ?
N37 C35 C7 C1 31.76(15) . . . . ?
N50 C17 C39 C1 -1.68(18) . . . . ?
N50 C17 C39 C49 179.93(14) . . . . ?
N50 C17 C46 C40 -178.79(15) . . . . ?
N50 C5 C1 C39 -4.55(16) . . . . ?
N50 C5 C1 C27 -129.35(13) . . . . ?
N50 C5 C1 C7 117.52(14) . . . . ?
C17 N50 C5 O43 -177.26(15) . . . . ?
C17 N50 C5 C1 3.88(17) . . . . ?
C17 C39 C1 C5 3.68(16) . . . . ?
C17 C39 C1 C27 125.57(14) . . . . ?
C17 C39 C1 C7 -114.87(15) . . . . ?
C17 C39 C49 C48 -1.3(2) . . . . ?
C17 C46 C40 C48 -0.6(2) . . . . ?
C35 N37 C13 O21 177.06(13) . . . . ?
C35 N37 C13 O33 -3.9(2) . . . . ?
C35 N37 C27 C1 -6.20(17) . . . . ?
C39 C17 C46 C40 0.2(2) . . . . ?
C39 C1 C27 N37 151.51(13) . . . . ?
C39 C1 C7 C35 -162.64(12) . . . . ?
C39 C49 C48 O41 -179.13(15) . . . . ?
C39 C49 C48 C40 0.9(2) . . . . ?
C5 N50 C17 C39 -1.45(18) . . . . ?
C5 N50 C17 C46 177.64(16) . . . . ?
C5 C1 C27 N37 -92.04(14) . . . . ?
C5 C1 C7 C35 83.31(14) . . . . ?
C1 C39 C49 C48 -179.30(15) . . . . ?
C49 C39 C1 C5 -178.13(16) . . . . ?
C49 C39 C1 C27 -56.2(2) . . . . ?
C49 C39 C1 C7 63.3(2) . . . . ?
C49 C48 C40 C46 0.0(3) . . . . ?
C13 O21 C42 C44 179.19(13) . . . . ?
C13 O21 C42 C24 -63.23(17) . . . . ?
C13 O21 C42 C10 61.14(18) . . . . ?
C13 N37 C35 C7 169.19(14) . . . . ?
C13 N37 C27 C1 168.18(14) . . . . ?
C46 C17 C39 C1 179.16(14) . . . . ?
C46 C17 C39 C49 0.8(2) . . . . ?
C27 N37 C35 C7 -16.17(16) . . . . ?
C27 N37 C13 O21 3.1(2) . . . . ?
C27 N37 C13 O33 -177.86(14) . . . . ?
C27 C1 C7 C35 -35.74(15) . . . . ?
C7 C1 C27 N37 25.51(15) . . . . ?
C42 O21 C13 O33 3.3(2) . . . . ?
C42 O21 C13 N37 -177.70(12) . . . . ?
C34 O41 C48 C49 0.2(2) . . . . ?
C34 O41 C48 C40 -179.88(15) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.702
