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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_auto
_database_code_depnum_ccdc_archive 'CCDC 2180985'
loop_
_audit_author_name
_audit_author_address
'Wang Delong'
;Shanxi Agricultural University
China
;
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        isoq
_chemical_formula_moiety         'C21 H17 N O4'
_chemical_formula_sum            'C21 H17 N O4'
_chemical_formula_weight         347.36
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.61550(10)
_cell_length_b                   13.21640(10)
_cell_length_c                   15.09880(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.6980(10)
_cell_angle_gamma                90
_cell_volume                     1694.67(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14765
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.1280
_cell_measurement_theta_min      2.9590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87479
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16914
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.463
_diffrn_reflns_theta_min         4.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 119.00   0.50    0.05    --   46.67  57.00  30.00  174
  2  ω     51.00 115.00   0.50    0.05    --   46.67  57.00  60.00  128
  3  ω     83.00 178.00   0.50    0.05    --  106.51  77.00 -30.00  190
  4  ω     91.00 117.00   0.50    0.05    --  106.51  30.00 120.00   52
  5  ω     90.00 178.00   0.50    0.05    --  106.51  15.00 150.00  176
  6  ω    134.00 178.00   0.50    0.05    --  106.51  30.00 120.00   88
  7  ω    -68.00 -28.00   0.50    0.05    --  -99.00  61.00   0.00   80
  8  ω    -67.00 -32.00   0.50    0.05    --  -99.00  61.00 -30.00   70
  9  ω    -66.00 -30.00   0.50    0.05    --  -99.00  61.00-120.00   72
 10  ω   -112.00 -26.00   0.50    0.05    --  -99.00 125.00 -30.00  172
 11  ω   -112.00 -79.00   0.50    0.05    --  -99.00 125.00 120.00   66
 12  ω    -73.00 -26.00   0.50    0.05    --  -99.00 125.00 120.00   94
 13  ω    -80.00 -28.00   0.50    0.05    --  -99.00  92.00  39.00  104
 14  ω    -50.00 -13.00   0.50    0.05    --  -46.67  92.00  39.00   74
 15  ω    -10.00  18.00   0.50    0.05    --  -46.67  92.00  39.00   56
 16  ω     88.00 138.00   0.50    0.05    --  106.51  92.00  39.00  100
 17  ω    -26.00  45.00   0.50    0.05    --   46.67 -37.00 -60.00  142
 18  ω     34.00  75.00   0.50    0.05    --  106.51 -61.00  60.00   82
 19  ω     34.00 105.00   0.50    0.05    --  106.51 -94.00  30.00  142
 20  ω     34.00 109.00   0.50    0.05    --  106.51-125.00 -60.00  150
 21  ω     34.00 105.00   0.50    0.05    --  106.51 -92.00 -73.00  142
 22  ω     54.00 105.00   0.50    0.05    --  106.51 -94.00-180.00  102
 23  ω    -24.00  73.00   0.50    0.05    --   46.67 -92.00 -73.00  194
 24  ω   -168.00 -84.00   0.50    0.05    --  -99.00 -45.00-150.00  168
 25  ω   -141.00-115.00   0.50    0.05    --  -99.00 -92.00 -73.00   52
 26  ω   -172.00 -79.00   0.50    0.05    --  -99.00 -77.00 -60.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0430643000
_diffrn_orient_matrix_UB_12      -0.1023145000
_diffrn_orient_matrix_UB_13      -0.0466666000
_diffrn_orient_matrix_UB_21      -0.1745301000
_diffrn_orient_matrix_UB_22      0.0315898000
_diffrn_orient_matrix_UB_23      -0.0192444000
_diffrn_orient_matrix_UB_31      0.0243544000
_diffrn_orient_matrix_UB_32      0.0460487000
_diffrn_orient_matrix_UB_33      -0.0903742000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3340
_reflns_number_total             3424
_reflns_odcompleteness_completeness 99.40
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.041
_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)+(0.0521P)²+0.7572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1000
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
2.d Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_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
O001 O 0.77380(10) 0.70613(6) 0.84131(6) 0.0231(2) Uani 1 1 d . . . . .
O002 O 0.66898(10) 0.48596(8) 0.56777(5) 0.0274(2) Uani 1 1 d . . . . .
O003 O 0.43148(10) 0.46111(8) 0.60379(6) 0.0311(2) Uani 1 1 d . . . . .
H003 H 0.401919 0.473773 0.549026 0.047 Uiso 1 1 calc R U . . .
O004 O 0.86579(12) 0.69514(7) 0.61160(7) 0.0345(2) Uani 1 1 d . . . . .
N005 N 0.84494(11) 0.56739(7) 0.76903(6) 0.0181(2) Uani 1 1 d . . . . .
C006 C 0.60307(13) 0.56328(8) 0.83038(7) 0.0176(2) Uani 1 1 d . . . . .
C007 C 0.82623(13) 0.46012(8) 0.74406(7) 0.0169(2) Uani 1 1 d . . . . .
H007 H 0.874792 0.450552 0.688972 0.020 Uiso 1 1 calc R U . . .
C008 C 0.65154(12) 0.43205(8) 0.71874(7) 0.0169(2) Uani 1 1 d . . . . .
H008 H 0.644904 0.356559 0.720637 0.020 Uiso 1 1 calc R U . . .
C009 C 0.74646(13) 0.61897(8) 0.81388(7) 0.0177(2) Uani 1 1 d . . . . .
C00A C 0.55650(13) 0.47242(8) 0.78658(7) 0.0168(2) Uani 1 1 d . . . . .
C00B C 0.91404(12) 0.39080(9) 0.81630(7) 0.0184(2) Uani 1 1 d . . . . .
C00C C 0.51782(14) 0.60336(9) 0.89300(8) 0.0221(2) Uani 1 1 d . . . . .
H00C H 0.549457 0.665421 0.922329 0.027 Uiso 1 1 calc R U . . .
C00D C 0.58590(13) 0.46441(8) 0.62251(7) 0.0183(2) Uani 1 1 d . . . . .
C00E C 0.42531(13) 0.42171(9) 0.80694(8) 0.0215(2) Uani 1 1 d . . . . .
H00E H 0.393088 0.359661 0.777748 0.026 Uiso 1 1 calc R U . . .
C00F C 0.91668(14) 0.40753(9) 0.90756(8) 0.0225(2) Uani 1 1 d . . . . .
H00F H 0.864285 0.464669 0.926793 0.027 Uiso 1 1 calc R U . . .
C00G C 0.34142(14) 0.46139(10) 0.86966(8) 0.0248(3) Uani 1 1 d . . . . .
H00G H 0.252409 0.426182 0.883524 0.030 Uiso 1 1 calc R U . . .
C00H C 0.38708(14) 0.55249(10) 0.91230(8) 0.0254(3) Uani 1 1 d . . . . .
H00H H 0.328560 0.579807 0.954677 0.030 Uiso 1 1 calc R U . . .
C00I C 0.99216(14) 0.30679(9) 0.78966(8) 0.0245(3) Uani 1 1 d . . . . .
H00I H 0.991882 0.295040 0.727564 0.029 Uiso 1 1 calc R U . . .
C00J C 1.07002(15) 0.59798(10) 0.59480(9) 0.0302(3) Uani 1 1 d . . . . .
H00J H 1.158112 0.553980 0.607772 0.036 Uiso 1 1 calc R U . . .
C00K C 0.98928(13) 0.61620(9) 0.75094(8) 0.0236(3) Uani 1 1 d . . . . .
H00A H 1.080889 0.572582 0.773409 0.028 Uiso 1 1 calc R U . . .
H00B H 1.003968 0.681438 0.783498 0.028 Uiso 1 1 calc R U . . .
C00L C 0.98217(14) 0.63440(9) 0.65353(9) 0.0240(3) Uani 1 1 d . . . . .
C00M C 0.99596(15) 0.34069(10) 0.97063(8) 0.0280(3) Uani 1 1 d . . . . .
H00M H 0.997390 0.352466 1.032832 0.034 Uiso 1 1 calc R U . . .
C00N C 1.07058(16) 0.23990(10) 0.85295(10) 0.0314(3) Uani 1 1 d . . . . .
H00N H 1.122545 0.182450 0.833961 0.038 Uiso 1 1 calc R U . . .
C00O C 1.07294(15) 0.25696(10) 0.94346(10) 0.0315(3) Uani 1 1 d . . . . .
H00O H 1.126997 0.211607 0.986846 0.038 Uiso 1 1 calc R U . . .
C00P C 1.0043(2) 0.63870(13) 0.50944(11) 0.0450(4) Uani 1 1 d . . . . .
H00P H 1.040318 0.627601 0.454141 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.8808(2) 0.69610(12) 0.52251(11) 0.0425(4) Uani 1 1 d . . . . .
H00Q H 0.813809 0.732031 0.476689 0.051 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
O001 C009 1.2334(14) . ?
O002 C00D 1.2149(14) . ?
O003 H003 0.8400 . ?
O003 C00D 1.3134(14) . ?
O004 C00L 1.3552(16) . ?
O004 C00Q 1.3730(18) . ?
N005 C007 1.4688(14) . ?
N005 C009 1.3552(15) . ?
N005 C00K 1.4669(14) . ?
C006 C009 1.4945(15) . ?
C006 C00A 1.3968(16) . ?
C006 C00C 1.3957(16) . ?
C007 H007 1.0000 . ?
C007 C008 1.5346(14) . ?
C007 C00B 1.5243(15) . ?
C008 H008 1.0000 . ?
C008 C00A 1.5123(15) . ?
C008 C00D 1.5288(15) . ?
C00A C00E 1.3922(16) . ?
C00B C00F 1.3920(16) . ?
C00B C00I 1.3924(17) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.3843(18) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.3874(17) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.3909(17) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.3905(19) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00N 1.3906(18) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.3480(17) . ?
C00J C00P 1.423(2) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00L 1.4814(17) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.387(2) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.382(2) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.348(2) . ?
C00Q H00Q 0.9500 . ?

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
C00D O003 H003 109.5 . . ?
C00L O004 C00Q 106.19(11) . . ?
C009 N005 C007 124.26(9) . . ?
C009 N005 C00K 119.57(10) . . ?
C00K N005 C007 115.88(9) . . ?
C00A C006 C009 121.60(10) . . ?
C00C C006 C009 118.05(10) . . ?
C00C C006 C00A 120.33(10) . . ?
N005 C007 H007 107.0 . . ?
N005 C007 C008 110.97(9) . . ?
N005 C007 C00B 112.13(9) . . ?
C008 C007 H007 107.0 . . ?
C00B C007 H007 107.0 . . ?
C00B C007 C008 112.37(9) . . ?
C007 C008 H008 107.0 . . ?
C00A C008 C007 111.48(9) . . ?
C00A C008 H008 107.0 . . ?
C00A C008 C00D 112.91(9) . . ?
C00D C008 C007 111.06(9) . . ?
C00D C008 H008 107.0 . . ?
O001 C009 N005 122.51(10) . . ?
O001 C009 C006 121.36(10) . . ?
N005 C009 C006 116.12(10) . . ?
C006 C00A C008 118.61(10) . . ?
C00E C00A C006 119.24(10) . . ?
C00E C00A C008 122.14(10) . . ?
C00F C00B C007 122.43(10) . . ?
C00F C00B C00I 118.98(11) . . ?
C00I C00B C007 118.58(10) . . ?
C006 C00C H00C 120.1 . . ?
C00H C00C C006 119.87(11) . . ?
C00H C00C H00C 120.1 . . ?
O002 C00D O003 123.57(10) . . ?
O002 C00D C008 123.11(10) . . ?
O003 C00D C008 113.23(9) . . ?
C00A C00E H00E 119.9 . . ?
C00G C00E C00A 120.29(11) . . ?
C00G C00E H00E 119.9 . . ?
C00B C00F H00F 120.0 . . ?
C00M C00F C00B 120.07(12) . . ?
C00M C00F H00F 120.0 . . ?
C00E C00G H00G 119.9 . . ?
C00E C00G C00H 120.27(11) . . ?
C00H C00G H00G 119.9 . . ?
C00C C00H C00G 119.99(11) . . ?
C00C C00H H00H 120.0 . . ?
C00G C00H H00H 120.0 . . ?
C00B C00I H00I 119.6 . . ?
C00N C00I C00B 120.73(12) . . ?
C00N C00I H00I 119.6 . . ?
C00L C00J H00J 126.9 . . ?
C00L C00J C00P 106.19(13) . . ?
C00P C00J H00J 126.9 . . ?
N005 C00K H00A 109.4 . . ?
N005 C00K H00B 109.4 . . ?
N005 C00K C00L 111.20(9) . . ?
H00A C00K H00B 108.0 . . ?
C00L C00K H00A 109.4 . . ?
C00L C00K H00B 109.4 . . ?
O004 C00L C00K 117.62(11) . . ?
C00J C00L O004 110.94(12) . . ?
C00J C00L C00K 131.40(12) . . ?
C00F C00M H00M 119.7 . . ?
C00O C00M C00F 120.55(12) . . ?
C00O C00M H00M 119.7 . . ?
C00I C00N H00N 120.0 . . ?
C00O C00N C00I 120.03(12) . . ?
C00O C00N H00N 120.0 . . ?
C00M C00O H00O 120.2 . . ?
C00N C00O C00M 119.64(12) . . ?
C00N C00O H00O 120.2 . . ?
C00J C00P H00P 126.8 . . ?
C00Q C00P C00J 106.49(13) . . ?
C00Q C00P H00P 126.8 . . ?
O004 C00Q H00Q 124.9 . . ?
C00P C00Q O004 110.18(14) . . ?
C00P C00Q H00Q 124.9 . . ?

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
N005 C007 C008 C00A -46.60(12) . . . . ?
N005 C007 C008 C00D 80.25(11) . . . . ?
N005 C007 C00B C00F 40.76(14) . . . . ?
N005 C007 C00B C00I -140.33(10) . . . . ?
N005 C00K C00L O004 60.73(14) . . . . ?
N005 C00K C00L C00J -116.66(14) . . . . ?
C006 C00A C00E C00G 0.36(17) . . . . ?
C006 C00C C00H C00G 0.33(18) . . . . ?
C007 N005 C009 O001 172.89(10) . . . . ?
C007 N005 C009 C006 -5.79(15) . . . . ?
C007 N005 C00K C00L 73.34(12) . . . . ?
C007 C008 C00A C006 32.02(13) . . . . ?
C007 C008 C00A C00E -147.60(10) . . . . ?
C007 C008 C00D O002 16.64(15) . . . . ?
C007 C008 C00D O003 -166.90(10) . . . . ?
C007 C00B C00F C00M 178.66(11) . . . . ?
C007 C00B C00I C00N -178.37(11) . . . . ?
C008 C007 C00B C00F -85.05(13) . . . . ?
C008 C007 C00B C00I 93.86(12) . . . . ?
C008 C00A C00E C00G 179.98(10) . . . . ?
C009 N005 C007 C008 35.84(14) . . . . ?
C009 N005 C007 C00B -90.73(12) . . . . ?
C009 N005 C00K C00L -112.58(12) . . . . ?
C009 C006 C00A C008 -2.02(15) . . . . ?
C009 C006 C00A C00E 177.61(10) . . . . ?
C009 C006 C00C C00H -178.01(10) . . . . ?
C00A C006 C009 O001 168.49(10) . . . . ?
C00A C006 C009 N005 -12.82(15) . . . . ?
C00A C006 C00C C00H 0.45(17) . . . . ?
C00A C008 C00D O002 142.70(11) . . . . ?
C00A C008 C00D O003 -40.84(13) . . . . ?
C00A C00E C00G C00H 0.41(18) . . . . ?
C00B C007 C008 C00A 79.83(11) . . . . ?
C00B C007 C008 C00D -153.32(9) . . . . ?
C00B C00F C00M C00O 0.00(19) . . . . ?
C00B C00I C00N C00O -0.66(19) . . . . ?
C00C C006 C009 O001 -13.08(16) . . . . ?
C00C C006 C009 N005 165.61(10) . . . . ?
C00C C006 C00A C008 179.58(10) . . . . ?
C00C C006 C00A C00E -0.79(16) . . . . ?
C00D C008 C00A C006 -93.81(11) . . . . ?
C00D C008 C00A C00E 86.57(13) . . . . ?
C00E C00G C00H C00C -0.76(18) . . . . ?
C00F C00B C00I C00N 0.58(18) . . . . ?
C00F C00M C00O C00N -0.1(2) . . . . ?
C00I C00B C00F C00M -0.25(17) . . . . ?
C00I C00N C00O C00M 0.4(2) . . . . ?
C00J C00P C00Q O004 0.79(18) . . . . ?
C00K N005 C007 C008 -150.39(9) . . . . ?
C00K N005 C007 C00B 83.04(11) . . . . ?
C00K N005 C009 O001 -0.67(16) . . . . ?
C00K N005 C009 C006 -179.34(9) . . . . ?
C00L O004 C00Q C00P -0.80(17) . . . . ?
C00L C00J C00P C00Q -0.47(17) . . . . ?
C00P C00J C00L O004 -0.02(15) . . . . ?
C00P C00J C00L C00K 177.51(13) . . . . ?
C00Q O004 C00L C00J 0.49(15) . . . . ?
C00Q O004 C00L C00K -177.42(11) . . . . ?

_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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.663
