# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_exp_1580
_database_code_depnum_ccdc_archive 'CCDC 2086107'
loop_
_audit_author_name
_audit_author_address
'Ikyon Kim'
;Yonsei University
South Korea
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 N2 O'
_chemical_formula_sum            'C22 H14 N2 O'
_chemical_formula_weight         322.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H14N2O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.5943(7)
_cell_length_b                   13.0289(8)
_cell_length_c                   13.5767(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.466(6)
_cell_angle_gamma                90
_cell_volume                     1678.65(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    294.39(10)
_cell_measurement_theta_max      27.7780
_cell_measurement_theta_min      2.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light bronze'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             672
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8345
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.466
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.39(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  68.00   1.00   20.56    --  -11.20  19.00  90.00  109
  2  ω    -88.00 -13.00   1.00   20.56    --  -11.20 -19.00 -90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368689000
_diffrn_orient_matrix_UB_12      -0.0228654000
_diffrn_orient_matrix_UB_13      0.0436079000
_diffrn_orient_matrix_UB_21      -0.0649476000
_diffrn_orient_matrix_UB_22      -0.0160659000
_diffrn_orient_matrix_UB_23      0.0140536000
_diffrn_orient_matrix_UB_31      0.0042073000
_diffrn_orient_matrix_UB_32      -0.0467170000
_diffrn_orient_matrix_UB_33      -0.0262201000
_diffrn_oxdiff_ac3_digest_frames 
;
01df43c3efc71ea373b8840b759c27885e00027071d
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0192d07fca68c06d72b2629202606517272020
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2783
_reflns_number_total             4024
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0110(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.048
_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)+(0.0410P)²+0.4460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.30996(15) 0.40054(9) 0.74463(11) 0.0627(4) Uani 1 1 d . . . . .
N002 N 0.31013(14) 0.53752(11) 0.56054(10) 0.0438(3) Uani 1 1 d . . . . .
C003 C 0.16567(16) 0.54195(12) 0.77138(11) 0.0383(4) Uani 1 1 d . . . . .
C004 C 0.46615(16) 0.61854(12) 0.69081(11) 0.0389(4) Uani 1 1 d . . . . .
C005 C 0.28122(17) 0.49065(12) 0.73008(12) 0.0407(4) Uani 1 1 d . . . . .
C006 C 0.35959(16) 0.55189(12) 0.66073(11) 0.0393(4) Uani 1 1 d . . . . .
C007 C 0.51902(16) 0.63206(13) 0.79858(12) 0.0409(4) Uani 1 1 d . . . . .
C008 C 0.52652(17) 0.67453(13) 0.61563(12) 0.0436(4) Uani 1 1 d . . . . .
C009 C 0.13286(18) 0.64408(13) 0.75102(13) 0.0460(4) Uani 1 1 d . . . . .
H009 H 0.188105 0.682827 0.714114 0.055 Uiso 1 1 calc R . . . .
C00A C 0.57773(18) 0.55004(14) 0.85558(13) 0.0467(4) Uani 1 1 d . . . . .
H00A H 0.584163 0.486140 0.826054 0.056 Uiso 1 1 calc R . . . .
N00B N 0.7307(2) 0.80242(14) 0.66156(14) 0.0714(5) Uani 1 1 d . . . . .
C00C C 0.08280(19) 0.48573(14) 0.82763(13) 0.0479(4) Uani 1 1 d . . . . .
H00C H 0.104346 0.417339 0.842425 0.058 Uiso 1 1 calc R . . . .
C00D C 0.47767(19) 0.65989(14) 0.51681(13) 0.0493(4) Uani 1 1 d . . . . .
H00D H 0.518416 0.696025 0.469290 0.059 Uiso 1 1 calc R . . . .
C00E C 0.36803(19) 0.59185(14) 0.48616(12) 0.0474(4) Uani 1 1 d . . . . .
C00F C 0.6408(2) 0.74490(14) 0.64309(14) 0.0519(5) Uani 1 1 d . . . . .
C00G C -0.0310(2) 0.53060(16) 0.86158(14) 0.0568(5) Uani 1 1 d . . . . .
H00G H -0.085765 0.492572 0.899384 0.068 Uiso 1 1 calc R . . . .
C00H C 0.6266(2) 0.56256(16) 0.95568(14) 0.0553(5) Uani 1 1 d . . . . .
H00H H 0.666416 0.507211 0.992933 0.066 Uiso 1 1 calc R . . . .
C00I C -0.0638(2) 0.63186(15) 0.83963(15) 0.0586(5) Uani 1 1 d . . . . .
H00I H -0.141698 0.661746 0.861627 0.070 Uiso 1 1 calc R . . . .
C00J C 0.0185(2) 0.68856(14) 0.78529(15) 0.0565(5) Uani 1 1 d . . . . .
H00J H -0.002882 0.757179 0.771519 0.068 Uiso 1 1 calc R . . . .
C00K C 0.5125(2) 0.72663(14) 0.84443(14) 0.0569(5) Uani 1 1 d . . . . .
H00K H 0.475213 0.782819 0.807293 0.068 Uiso 1 1 calc R . . . .
C00L C 0.6169(2) 0.65592(18) 1.00052(14) 0.0614(5) Uani 1 1 d . . . . .
H00L H 0.648053 0.663617 1.068282 0.074 Uiso 1 1 calc R . . . .
C00M C 0.2043(2) 0.47647(15) 0.51548(14) 0.0569(5) Uani 1 1 d . . . . .
H00M H 0.149113 0.432555 0.547563 0.068 Uiso 1 1 calc R . . . .
C00N C 0.2935(2) 0.56145(17) 0.39569(14) 0.0621(5) Uani 1 1 d . . . . .
H00N H 0.308334 0.584317 0.333165 0.075 Uiso 1 1 calc R . . . .
C00O C 0.1932(2) 0.49096(17) 0.41502(15) 0.0662(6) Uani 1 1 d . . . . .
H00O H 0.128477 0.458623 0.367240 0.079 Uiso 1 1 calc R . . . .
C00P C 0.5609(2) 0.73819(17) 0.94488(15) 0.0657(6) Uani 1 1 d . . . . .
H00P H 0.555527 0.801929 0.974926 0.079 Uiso 1 1 calc R . . . .


_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 C005 1.2155(19) . ?
N002 C006 1.386(2) . ?
N002 C00E 1.412(2) . ?
N002 C00M 1.362(2) . ?
C003 C005 1.474(2) . ?
C003 C009 1.386(2) . ?
C003 C00C 1.390(2) . ?
C004 C006 1.358(2) . ?
C004 C007 1.487(2) . ?
C004 C008 1.443(2) . ?
C005 C006 1.516(2) . ?
C007 C00A 1.389(2) . ?
C007 C00K 1.386(2) . ?
C008 C00D 1.368(2) . ?
C008 C00F 1.436(3) . ?
C009 H009 0.9300 . ?
C009 C00J 1.381(2) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.381(2) . ?
N00B C00F 1.142(2) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.376(3) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.392(3) . ?
C00E C00N 1.385(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.379(3) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.369(3) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.373(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00P 1.383(3) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.374(3) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.365(3) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.384(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 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
C006 N002 C00E 121.35(14) . . ?
C00M N002 C006 130.13(15) . . ?
C00M N002 C00E 108.50(15) . . ?
C009 C003 C005 121.39(14) . . ?
C009 C003 C00C 118.96(15) . . ?
C00C C003 C005 119.56(15) . . ?
C006 C004 C007 120.30(14) . . ?
C006 C004 C008 118.25(15) . . ?
C008 C004 C007 121.45(14) . . ?
O001 C005 C003 122.78(15) . . ?
O001 C005 C006 119.21(14) . . ?
C003 C005 C006 117.86(13) . . ?
N002 C006 C005 114.16(14) . . ?
C004 C006 N002 121.03(14) . . ?
C004 C006 C005 124.77(14) . . ?
C00A C007 C004 120.57(15) . . ?
C00K C007 C004 121.05(15) . . ?
C00K C007 C00A 118.37(16) . . ?
C00D C008 C004 120.52(16) . . ?
C00D C008 C00F 118.82(16) . . ?
C00F C008 C004 120.65(15) . . ?
C003 C009 H009 119.9 . . ?
C00J C009 C003 120.27(15) . . ?
C00J C009 H009 119.9 . . ?
C007 C00A H00A 119.7 . . ?
C00H C00A C007 120.57(17) . . ?
C00H C00A H00A 119.7 . . ?
C003 C00C H00C 119.8 . . ?
C00G C00C C003 120.42(17) . . ?
C00G C00C H00C 119.8 . . ?
C008 C00D H00D 119.4 . . ?
C008 C00D C00E 121.12(16) . . ?
C00E C00D H00D 119.4 . . ?
C00D C00E N002 117.71(15) . . ?
C00N C00E N002 106.55(17) . . ?
C00N C00E C00D 135.73(18) . . ?
N00B C00F C008 177.5(2) . . ?
C00C C00G H00G 120.0 . . ?
C00C C00G C00I 120.10(16) . . ?
C00I C00G H00G 120.0 . . ?
C00A C00H H00H 119.8 . . ?
C00L C00H C00A 120.47(18) . . ?
C00L C00H H00H 119.8 . . ?
C00G C00I H00I 120.0 . . ?
C00J C00I C00G 119.98(17) . . ?
C00J C00I H00I 120.0 . . ?
C009 C00J H00J 119.9 . . ?
C00I C00J C009 120.24(17) . . ?
C00I C00J H00J 119.9 . . ?
C007 C00K H00K 119.7 . . ?
C00P C00K C007 120.60(18) . . ?
C00P C00K H00K 119.7 . . ?
C00H C00L H00L 120.2 . . ?
C00H C00L C00P 119.68(18) . . ?
C00P C00L H00L 120.2 . . ?
N002 C00M H00M 125.9 . . ?
N002 C00M C00O 108.13(18) . . ?
C00O C00M H00M 125.9 . . ?
C00E C00N H00N 126.1 . . ?
C00O C00N C00E 107.72(18) . . ?
C00O C00N H00N 126.1 . . ?
C00M C00O C00N 109.10(19) . . ?
C00M C00O H00O 125.5 . . ?
C00N C00O H00O 125.5 . . ?
C00K C00P H00P 119.8 . . ?
C00L C00P C00K 120.30(19) . . ?
C00L C00P H00P 119.8 . . ?

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
O001 C005 C006 N002 80.3(2) . . . . ?
O001 C005 C006 C004 -101.9(2) . . . . ?
N002 C00E C00N C00O 0.2(2) . . . . ?
N002 C00M C00O C00N 0.4(2) . . . . ?
C003 C005 C006 N002 -95.36(16) . . . . ?
C003 C005 C006 C004 82.4(2) . . . . ?
C003 C009 C00J C00I -0.1(3) . . . . ?
C003 C00C C00G C00I 0.2(3) . . . . ?
C004 C007 C00A C00H -179.90(15) . . . . ?
C004 C007 C00K C00P 179.47(17) . . . . ?
C004 C008 C00D C00E 0.7(2) . . . . ?
C005 C003 C009 C00J 175.82(16) . . . . ?
C005 C003 C00C C00G -175.93(16) . . . . ?
C006 N002 C00E C00D 0.6(2) . . . . ?
C006 N002 C00E C00N -178.74(14) . . . . ?
C006 N002 C00M C00O 178.38(16) . . . . ?
C006 C004 C007 C00A 61.4(2) . . . . ?
C006 C004 C007 C00K -119.28(19) . . . . ?
C006 C004 C008 C00D -0.4(2) . . . . ?
C006 C004 C008 C00F -179.09(15) . . . . ?
C007 C004 C006 N002 -179.28(13) . . . . ?
C007 C004 C006 C005 3.1(2) . . . . ?
C007 C004 C008 C00D 179.07(15) . . . . ?
C007 C004 C008 C00F 0.4(2) . . . . ?
C007 C00A C00H C00L 0.5(3) . . . . ?
C007 C00K C00P C00L 0.3(3) . . . . ?
C008 C004 C006 N002 0.2(2) . . . . ?
C008 C004 C006 C005 -177.42(14) . . . . ?
C008 C004 C007 C00A -118.04(17) . . . . ?
C008 C004 C007 C00K 61.3(2) . . . . ?
C008 C00D C00E N002 -0.8(2) . . . . ?
C008 C00D C00E C00N 178.29(19) . . . . ?
C009 C003 C005 O001 -178.07(17) . . . . ?
C009 C003 C005 C006 -2.6(2) . . . . ?
C009 C003 C00C C00G 0.7(3) . . . . ?
C00A C007 C00K C00P -1.2(3) . . . . ?
C00A C00H C00L C00P -1.4(3) . . . . ?
C00C C003 C005 O001 -1.5(3) . . . . ?
C00C C003 C005 C006 173.99(15) . . . . ?
C00C C003 C009 C00J -0.7(3) . . . . ?
C00C C00G C00I C00J -1.1(3) . . . . ?
C00D C00E C00N C00O -178.9(2) . . . . ?
C00E N002 C006 C004 -0.3(2) . . . . ?
C00E N002 C006 C005 177.56(14) . . . . ?
C00E N002 C00M C00O -0.3(2) . . . . ?
C00E C00N C00O C00M -0.4(2) . . . . ?
C00F C008 C00D C00E 179.40(16) . . . . ?
C00G C00I C00J C009 1.1(3) . . . . ?
C00H C00L C00P C00K 1.0(3) . . . . ?
C00K C007 C00A C00H 0.8(2) . . . . ?
C00M N002 C006 C004 -178.81(16) . . . . ?
C00M N002 C006 C005 -0.9(2) . . . . ?
C00M N002 C00E C00D 179.36(15) . . . . ?
C00M N002 C00E C00N 0.05(19) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_date_sample_data_collection 2021-05-26
_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 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.496
