# Electronic Supplementary Material (ESI) for RSC Chemical Biology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_wpu21003
_database_code_depnum_ccdc_archive 'CCDC 2122961'
loop_
_audit_author_name
_audit_author_address
'Dr. Adrian C. Whitwood'
;University of York
United Kingdom
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            KP457_A
_chemical_name_systematic        1-(4-fluorobenzyl)-1,5-diazocane-2,6-dione
_chemical_formula_moiety         'C13 H15 F N2 O2'
_chemical_formula_sum            'C13 H15 F N2 O2'
_chemical_formula_weight         250.27
_chemical_absolute_configuration ?
_chemical_melting_point          452-454
_chemical_oxdiff_formula         'C13 H15 F1 N2 O2'
_chemical_oxdiff_usercomment     'Kleopas Palate KP457_A'
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'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.2977(9)
_cell_length_b                   4.91731(18)
_cell_length_c                   9.7880(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1217.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      70.7860
_cell_measurement_theta_min      4.4980
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0606
1 0 0 0.0148
0 1 0 0.0817
0 -1 0 0.0849
0 0 -1 0.1199
0 0 1 0.1231
0 1 2 0.1319
0 -1 -2 0.1341
-2 0 -1 0.1143
-2 0 1 0.0990
2 0 -1 0.0941

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9996 0.0008 -0.0012 -0.0403 -0.0456 0.0001
0.9996 -0.0008 0.0012 0.0403 0.0456 -0.0001
0.0049 1.0010 0.0022 0.0398 -0.0353 0.3094
-0.0049 -1.0010 -0.0022 -0.0398 0.0353 -0.3094
0.0006 -0.0004 -0.9995 -0.1166 0.1023 0.0262
-0.0006 0.0004 0.9995 0.1166 -0.1023 -0.0262
0.0037 1.0018 2.0012 0.2729 -0.2399 0.2569
-0.0037 -1.0018 -2.0012 -0.2729 0.2399 -0.2569
-1.9986 0.0012 -1.0020 -0.1972 0.0111 0.0265
-1.9998 0.0021 0.9970 0.0359 -0.1934 -0.0260
1.9998 -0.0021 -0.9970 -0.0359 0.1934 0.0260

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2411
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.692
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00   4.00   1.00    1.00    --    0.00 -77.00-180.00   25
  2  ω    -28.00  29.00   1.00    1.00    --    0.00  77.00 150.00   57
  3  ω     27.00  90.00   1.00    1.00    --   54.00-125.00 150.00   63
  4  ω     35.00 121.00   1.00    1.00    --   54.00  57.00-180.00   86
  5  ω    -15.00  32.00   1.00    1.00    --   54.00 -57.00  30.00   47
  6  ω     38.00  70.00   1.00    1.00    --  108.00-111.00  90.00   32
  7  ω     47.00 109.00   1.00    1.00    --  108.00-111.00-180.00   62
  8  ω     39.00  90.00   1.00    1.00    --  108.00 -91.00-150.00   51
  9  ω     37.00 153.00   1.00    1.00    --  108.00 -12.00 150.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0402094000
_diffrn_orient_matrix_UB_12      0.0393463000
_diffrn_orient_matrix_UB_13      0.1166144000
_diffrn_orient_matrix_UB_21      0.0456850000
_diffrn_orient_matrix_UB_22      -0.0352911000
_diffrn_orient_matrix_UB_23      -0.1022754000
_diffrn_orient_matrix_UB_31      0.0001824000
_diffrn_orient_matrix_UB_32      0.3091093000
_diffrn_orient_matrix_UB_33      -0.0263840000
_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         0.301
_reflns_Friedel_fraction_full    0.343
_reflns_Friedel_fraction_max     0.342
_reflns_number_gt                1418
_reflns_number_total             1491
_reflns_odcompleteness_completeness 99.77
_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 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.131
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 316 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(13)
_refine_ls_extinction_coef       0.0038(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.046
_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)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0676
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
C1 C 0.55788(9) 0.2514(5) 0.4976(3) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.51429(10) 0.3968(6) 0.5759(3) 0.0254(6) Uani 1 1 d . . . . .
H2A H 0.4818(10) 0.290(5) 0.545(3) 0.026(7) Uiso 1 1 d . . . . .
H2B H 0.5130(12) 0.582(6) 0.541(3) 0.045(9) Uiso 1 1 d . . . . .
C3 C 0.51795(10) 0.4026(5) 0.7323(3) 0.0237(6) Uani 1 1 d . . . . .
H3A H 0.4821(10) 0.407(5) 0.770(3) 0.019(7) Uiso 1 1 d . . . . .
H3B H 0.5344(10) 0.561(6) 0.763(3) 0.024(7) Uiso 1 1 d . . . . .
C4 C 0.59413(9) 0.1287(5) 0.8189(3) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.63400(9) 0.3402(5) 0.7739(3) 0.0230(6) Uani 1 1 d . . . . .
H5A H 0.6680(11) 0.253(6) 0.777(3) 0.032(8) Uiso 1 1 d . . . . .
H5B H 0.6366(10) 0.477(6) 0.846(3) 0.029(8) Uiso 1 1 d . . . . .
C6 C 0.62482(10) 0.4874(5) 0.6378(3) 0.0215(5) Uani 1 1 d . . . . .
H6A H 0.6574(9) 0.576(4) 0.612(3) 0.017(6) Uiso 1 1 d . . . . .
H6B H 0.5977(9) 0.646(5) 0.649(3) 0.025(7) Uiso 1 1 d . . . . .
C7 C 0.65158(10) 0.1791(5) 0.4465(3) 0.0207(5) Uani 1 1 d . . . . .
H7A H 0.6339(9) 0.018(5) 0.395(3) 0.026(7) Uiso 1 1 d . . . . .
H7B H 0.6779(9) 0.101(5) 0.512(3) 0.021(6) Uiso 1 1 d . . . . .
C8 C 0.67637(9) 0.3902(5) 0.3547(2) 0.0203(5) Uani 1 1 d . . . . .
C9 C 0.64919(10) 0.4856(5) 0.2402(3) 0.0240(6) Uani 1 1 d . . . . .
H9 H 0.6157(10) 0.397(5) 0.215(3) 0.020(7) Uiso 1 1 d . . . . .
C10 C 0.66954(10) 0.6917(6) 0.1596(3) 0.0273(6) Uani 1 1 d . . . . .
H10 H 0.6523(10) 0.768(5) 0.086(3) 0.030(7) Uiso 1 1 d . . . . .
C11 C 0.71812(10) 0.7990(5) 0.1958(3) 0.0247(6) Uani 1 1 d . . . . .
C12 C 0.74668(9) 0.7097(5) 0.3061(3) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.7805(9) 0.787(5) 0.330(3) 0.015(6) Uiso 1 1 d . . . . .
C13 C 0.72559(9) 0.5031(5) 0.3852(3) 0.0221(6) Uani 1 1 d . . . . .
H13 H 0.7455(10) 0.442(5) 0.454(3) 0.019(7) Uiso 1 1 d . . . . .
F1 F 0.73831(6) 1.0042(3) 0.11795(17) 0.0354(4) Uani 1 1 d . . . . .
N1 N 0.60886(7) 0.3038(4) 0.5284(2) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.54239(8) 0.1617(4) 0.7913(2) 0.0223(5) Uani 1 1 d . . . . .
H2 H 0.5218(9) 0.034(6) 0.836(3) 0.027(7) Uiso 1 1 d . . . . .
O1 O 0.54624(6) 0.0935(4) 0.40408(19) 0.0285(5) Uani 1 1 d . . . . .
O2 O 0.60962(7) -0.0734(3) 0.8826(2) 0.0295(4) Uani 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
C1 C2 1.521(3) . ?
C1 N1 1.349(3) . ?
C1 O1 1.236(3) . ?
C2 H2A 1.02(3) . ?
C2 H2B 0.97(3) . ?
C2 C3 1.534(4) . ?
C3 H3A 0.98(2) . ?
C3 H3B 0.93(3) . ?
C3 N2 1.456(3) . ?
C4 C5 1.514(3) . ?
C4 N2 1.346(3) . ?
C4 O2 1.237(3) . ?
C5 H5A 0.96(3) . ?
C5 H5B 0.97(3) . ?
C5 C6 1.533(4) . ?
C6 H6A 0.96(2) . ?
C6 H6B 1.05(3) . ?
C6 N1 1.458(3) . ?
C7 H7A 1.04(3) . ?
C7 H7B 1.00(3) . ?
C7 C8 1.509(3) . ?
C7 N1 1.479(3) . ?
C8 C9 1.396(4) . ?
C8 C13 1.396(3) . ?
C9 H9 0.99(3) . ?
C9 C10 1.383(4) . ?
C10 H10 0.93(3) . ?
C10 C11 1.383(4) . ?
C11 C12 1.372(3) . ?
C11 F1 1.364(3) . ?
C12 H12 0.97(2) . ?
C12 C13 1.384(4) . ?
C13 H13 0.89(3) . ?
N2 H2 0.93(3) . ?

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
N1 C1 C2 119.4(2) . . ?
O1 C1 C2 119.7(2) . . ?
O1 C1 N1 120.9(2) . . ?
C1 C2 H2A 100.9(14) . . ?
C1 C2 H2B 106.8(19) . . ?
C1 C2 C3 117.9(2) . . ?
H2A C2 H2B 110(2) . . ?
C3 C2 H2A 110.9(15) . . ?
C3 C2 H2B 109(2) . . ?
C2 C3 H3A 108.5(16) . . ?
C2 C3 H3B 111.3(19) . . ?
H3A C3 H3B 106(2) . . ?
N2 C3 C2 114.0(2) . . ?
N2 C3 H3A 105.2(15) . . ?
N2 C3 H3B 111.4(17) . . ?
N2 C4 C5 120.4(2) . . ?
O2 C4 C5 119.2(2) . . ?
O2 C4 N2 120.4(2) . . ?
C4 C5 H5A 106.2(16) . . ?
C4 C5 H5B 108.1(17) . . ?
C4 C5 C6 118.4(2) . . ?
H5A C5 H5B 103(2) . . ?
C6 C5 H5A 111.9(18) . . ?
C6 C5 H5B 108.0(17) . . ?
C5 C6 H6A 108.1(15) . . ?
C5 C6 H6B 111.0(16) . . ?
H6A C6 H6B 104.6(18) . . ?
N1 C6 C5 112.8(2) . . ?
N1 C6 H6A 108.8(16) . . ?
N1 C6 H6B 111.1(15) . . ?
H7A C7 H7B 107.7(19) . . ?
C8 C7 H7A 114.3(15) . . ?
C8 C7 H7B 111.6(14) . . ?
N1 C7 H7A 105.4(14) . . ?
N1 C7 H7B 107.5(15) . . ?
N1 C7 C8 109.94(19) . . ?
C9 C8 C7 120.3(2) . . ?
C13 C8 C7 121.1(2) . . ?
C13 C8 C9 118.5(2) . . ?
C8 C9 H9 118.6(17) . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.9(17) . . ?
C9 C10 H10 124.6(16) . . ?
C9 C10 C11 117.7(2) . . ?
C11 C10 H10 117.6(16) . . ?
C12 C11 C10 123.2(2) . . ?
F1 C11 C10 118.2(2) . . ?
F1 C11 C12 118.6(2) . . ?
C11 C12 H12 122.2(15) . . ?
C11 C12 C13 118.2(2) . . ?
C13 C12 H12 119.7(15) . . ?
C8 C13 H13 122.1(17) . . ?
C12 C13 C8 121.1(2) . . ?
C12 C13 H13 116.8(17) . . ?
C1 N1 C6 123.2(2) . . ?
C1 N1 C7 119.9(2) . . ?
C6 N1 C7 116.91(19) . . ?
C3 N2 H2 120.2(16) . . ?
C4 N2 C3 126.2(2) . . ?
C4 N2 H2 111.6(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 N2 -32.6(3) . . . . ?
C2 C1 N1 C6 2.4(3) . . . . ?
C2 C1 N1 C7 -175.6(2) . . . . ?
C2 C3 N2 C4 91.3(3) . . . . ?
C4 C5 C6 N1 -44.3(3) . . . . ?
C5 C4 N2 C3 -7.1(4) . . . . ?
C5 C6 N1 C1 92.7(3) . . . . ?
C5 C6 N1 C7 -89.2(2) . . . . ?
C7 C8 C9 C10 175.7(2) . . . . ?
C7 C8 C13 C12 -175.6(2) . . . . ?
C8 C7 N1 C1 106.1(2) . . . . ?
C8 C7 N1 C6 -72.1(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C8 C13 C12 1.6(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 F1 -179.3(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C13 C8 C9 C10 -1.5(4) . . . . ?
F1 C11 C12 C13 179.4(2) . . . . ?
N1 C1 C2 C3 -48.2(3) . . . . ?
N1 C7 C8 C9 -73.1(3) . . . . ?
N1 C7 C8 C13 104.0(3) . . . . ?
N2 C4 C5 C6 -35.2(3) . . . . ?
O1 C1 C2 C3 134.0(3) . . . . ?
O1 C1 N1 C6 -179.8(2) . . . . ?
O1 C1 N1 C7 2.2(3) . . . . ?
O2 C4 C5 C6 145.5(2) . . . . ?
O2 C4 N2 C3 172.1(2) . . . . ?

_olex2_date_sample_data_collection 2021-02-23
_olex2_date_sample_submission    2021-02-19
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id KP457_A
_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 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.670
