# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_wtw_20230501_01
_database_code_depnum_ccdc_archive 'CCDC 2270340'
loop_
_audit_author_name
_audit_author_address
'Tingwei Wang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-06-16 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        wtw_2023_0501_1
_chemical_formula_moiety         'C4 H9 Cu0.5 N6 O, 2(Cl O4), H2 O'
_chemical_formula_sum            'C4 H11 Cl2 Cu0.50 N6 O10'
_chemical_formula_weight         405.86
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   7.8824(6)
_cell_length_b                   9.8098(9)
_cell_length_c                   10.0694(8)
_cell_angle_alpha                69.274(8)
_cell_angle_beta                 72.562(7)
_cell_angle_gamma                67.701(8)
_cell_volume                     661.34(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.5240
_cell_measurement_theta_min      4.6280
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    5.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7198
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.648
_diffrn_reflns_theta_min         4.784
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  24.00   0.50    0.05    --  -48.26  38.00-180.00  106
  2  ω    -41.00   6.00   0.50    0.05    --  -48.26  38.00 -90.00   94
  3  ω    -73.00 -33.00   0.50    0.14    -- -104.00  77.00  30.00   80
  4  ω    -64.00 -33.00   0.50    0.14    -- -104.00  57.00  90.00   62
  5  ω   -109.00 -43.00   0.50    0.14    -- -104.00 125.00  30.00  132
  6  ω    -93.00 -67.00   0.50    0.14    -- -104.00 100.00  13.00   52
  7  ω    -56.00   5.00   0.50    0.05    --  -48.26 100.00  13.00  122
  8  ω   -123.00 -83.00   0.50    0.14    -- -104.00 -77.00   0.00   80
  9  ω   -173.00-129.00   0.50    0.14    -- -104.00 -77.00   0.00   88
 10  ω   -152.00 -95.00   0.50    0.14    -- -104.00 -38.00 -60.00  114
 11  ω   -173.00 -94.00   0.50    0.14    -- -104.00 -19.00 -30.00  158
 12  ω   -169.00-106.00   0.50    0.14    -- -104.00 -38.00-150.00  126
 13  ω   -162.00-136.00   0.50    0.14    -- -104.00-100.00 -91.00   52
 14  ω   -108.00 -74.00   0.50    0.05    --  -48.26-125.00   0.00   68
 15  ω   -108.00 -83.00   0.50    0.05    --  -48.26-125.00 -30.00   50
 16  ω     38.00  64.00   0.50    0.14    --  106.93 -57.00-120.00   52
 17  ω    -23.00  14.00   0.50    0.05    --   48.26 -19.00   0.00   74
 18  ω     42.00  67.00   0.50    0.14    --  106.93 -57.00 120.00   50
 19  ω     38.00  64.00   0.50    0.14    --  106.93 -57.00 150.00   52
 20  ω     43.00  87.00   0.50    0.14    --  106.93 -99.00  90.00   88
 21  ω     46.00  81.00   0.50    0.14    --  106.93-125.00 -90.00   70
 22  ω     53.00 105.00   0.50    0.14    --  106.93 -99.00-120.00  104
 23  ω     70.00  95.00   0.50    0.14    --  106.93-100.00 -91.00   50
 24  ω     73.00 104.00   0.50    0.14    --  106.93 -99.00-180.00   62
 25  ω     38.00  66.00   0.50    0.14    --  106.93 -99.00-180.00   56
 26  ω     59.00  85.00   0.50    0.05    --   48.26-125.00-120.00   52
 27  ω    -12.00  71.00   0.50    0.05    --   48.26-100.00 -91.00  166
 28  ω     36.00 102.00   0.50    0.14    --  106.93 -99.00 -60.00  132
 29  ω     68.00  98.00   0.50    0.14    --  106.93 -99.00 -30.00   60
 30  ω     60.00 106.00   0.50    0.14    --  106.93 -99.00  30.00   92
 31  ω     72.00  97.00   0.50    0.14    --  106.93 -99.00 150.00   50
 32  ω     36.00  92.00   0.50    0.14    --  106.93 -99.00 120.00  112
 33  ω    127.00 158.00   0.50    0.14    --  106.93 100.00  13.00   62
 34  ω     92.00 123.00   0.50    0.14    --  106.93 100.00  13.00   62
 35  ω    150.00 175.00   0.50    0.14    --  106.93  38.00 -60.00   50
 36  ω    126.00 175.00   0.50    0.14    --  106.93  38.00-120.00   98
 37  ω    107.00 178.00   0.50    0.14    --  106.93  38.00-150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0704391000
_diffrn_orient_matrix_UB_12      0.1396856000
_diffrn_orient_matrix_UB_13      -0.1240655000
_diffrn_orient_matrix_UB_21      -0.1925008000
_diffrn_orient_matrix_UB_22      0.0429386000
_diffrn_orient_matrix_UB_23      0.0985802000
_diffrn_orient_matrix_UB_31      0.0655435000
_diffrn_orient_matrix_UB_32      0.0987860000
_diffrn_orient_matrix_UB_33      0.0516070000
_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                2371
_reflns_number_total             2659
_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 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.067
_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)+(0.0799P)²+4.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 O10, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Free rotating group:
 O10(H10A,H10B)
3.b Rotating group:
 N1(H1A,H1B)
3.c Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 N5(H5), N3(H3), N2(H2)
3.e X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_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
Cu1 Cu 0.000000 1.000000 0.500000 0.0290(3) Uani 1 2 d S . P . .
Cl1 Cl 0.41219(18) 1.11568(13) 0.30352(13) 0.0306(3) Uani 1 1 d . . . . .
Cl2 Cl 1.0570(2) -0.2713(2) 1.10709(17) 0.0602(5) Uani 1 1 d . . . . .
O9 O 0.1025(6) 0.7806(4) 0.5203(4) 0.0368(9) Uani 1 1 d . . . . .
O2 O 0.3133(7) 1.1994(4) 0.1870(5) 0.0451(11) Uani 1 1 d . . . . .
N5 N 0.1490(7) 0.7777(5) 0.7289(5) 0.0342(10) Uani 1 1 d . . . . .
H5 H 0.188405 0.728164 0.808916 0.041 Uiso 1 1 calc R U . . .
N6 N 0.0620(7) 0.9384(5) 0.6952(5) 0.0311(10) Uani 1 1 d . . . . .
H6A H 0.139120 0.985864 0.693939 0.037 Uiso 1 1 calc R U . . .
H6B H -0.041185 0.962273 0.760403 0.037 Uiso 1 1 calc R U . . .
N3 N 0.3996(7) 0.3197(5) 0.6110(5) 0.0354(10) Uani 1 1 d . . . . .
H3 H 0.441520 0.248066 0.568366 0.042 Uiso 1 1 calc R U . . .
O4 O 0.5968(6) 1.0285(6) 0.2533(6) 0.0547(12) Uani 1 1 d . . . . .
N4 N 0.2318(7) 0.5072(5) 0.4379(5) 0.0364(11) Uani 1 1 d . . . . .
H4A H 0.263388 0.444625 0.386428 0.044 Uiso 1 1 calc R U . . .
H4B H 0.161761 0.599597 0.409284 0.044 Uiso 1 1 calc R U . . .
O1 O 0.4201(10) 1.2167(6) 0.3710(7) 0.084(2) Uani 1 1 d . . . . .
O7 O 1.2229(9) -0.2459(7) 1.0088(6) 0.0664(14) Uani 1 1 d . . . . .
N2 N 0.4340(8) 0.3064(5) 0.7413(5) 0.0396(11) Uani 1 1 d . . . . .
H2 H 0.497403 0.224061 0.794832 0.047 Uiso 1 1 calc R U . . .
N1 N 0.3714(8) 0.4613(6) 0.8925(5) 0.0449(13) Uani 1 1 d . . . . .
H1A H 0.443186 0.377599 0.938599 0.054 Uiso 1 1 d R U . . .
H1B H 0.420486 0.533545 0.870271 0.054 Uiso 1 1 d R U . . .
C4 C 0.1673(6) 0.7067(5) 0.6340(5) 0.0230(9) Uani 1 1 d . . . . .
C3 C 0.3542(8) 0.4403(6) 0.7722(6) 0.0318(11) Uani 1 1 d . . . . .
C2 C 0.2624(7) 0.5454(5) 0.6590(5) 0.0254(10) Uani 1 1 d . . . . .
O3 O 0.3245(7) 1.0052(7) 0.4032(6) 0.0709(17) Uani 1 1 d . . . . .
O6 O 1.0090(9) -0.2260(6) 1.2339(6) 0.078(2) Uani 1 1 d . . . . .
C1 C 0.2905(7) 0.4617(5) 0.5604(6) 0.0277(10) Uani 1 1 d . . . . .
O10 O 0.6485(14) 0.0610(6) 0.9063(9) 0.114(3) Uani 1 1 d G . . . .
H10A H 0.713403 0.096245 0.931669 0.170 Uiso 1 1 d G U . . .
H10B H 0.675839 -0.033299 0.952413 0.170 Uiso 1 1 d G U . . .
O8 O 1.0992(11) -0.4404(9) 1.1533(9) 0.097(2) Uani 1 1 d . . . . .
O5 O 0.9116(10) -0.2224(16) 1.0361(8) 0.159(5) 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
Cu1 O9 1.948(3) . ?
Cu1 O9 1.948(3) 2_576 ?
Cu1 N6 1.994(4) 2_576 ?
Cu1 N6 1.994(4) . ?
Cl1 O2 1.428(4) . ?
Cl1 O4 1.423(5) . ?
Cl1 O1 1.413(5) . ?
Cl1 O3 1.429(5) . ?
Cl2 O7 1.432(7) . ?
Cl2 O6 1.399(5) . ?
Cl2 O8 1.485(8) . ?
Cl2 O5 1.373(7) . ?
O9 C4 1.257(6) . ?
N5 H5 0.8600 . ?
N5 N6 1.419(6) . ?
N5 C4 1.316(7) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N3 H3 0.8600 . ?
N3 N2 1.371(7) . ?
N3 C1 1.338(6) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C1 1.316(7) . ?
N2 H2 0.8600 . ?
N2 C3 1.327(7) . ?
N1 H1A 0.8632 . ?
N1 H1B 0.8637 . ?
N1 C3 1.351(7) . ?
C4 C2 1.435(6) . ?
C3 C2 1.408(7) . ?
C2 C1 1.420(7) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?

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
O9 Cu1 O9 180.0 . 2_576 ?
O9 Cu1 N6 82.94(16) . . ?
O9 Cu1 N6 97.06(16) 2_576 . ?
O9 Cu1 N6 97.06(16) . 2_576 ?
O9 Cu1 N6 82.94(16) 2_576 2_576 ?
N6 Cu1 N6 180.0(3) 2_576 . ?
O2 Cl1 O3 109.2(3) . . ?
O4 Cl1 O2 110.8(3) . . ?
O4 Cl1 O3 105.0(3) . . ?
O1 Cl1 O2 110.3(3) . . ?
O1 Cl1 O4 109.5(4) . . ?
O1 Cl1 O3 111.8(4) . . ?
O7 Cl2 O8 104.3(4) . . ?
O6 Cl2 O7 116.5(4) . . ?
O6 Cl2 O8 106.1(4) . . ?
O5 Cl2 O7 111.3(5) . . ?
O5 Cl2 O6 114.0(5) . . ?
O5 Cl2 O8 103.1(7) . . ?
C4 O9 Cu1 112.9(3) . . ?
N6 N5 H5 121.1 . . ?
C4 N5 H5 121.1 . . ?
C4 N5 N6 117.9(4) . . ?
Cu1 N6 H6A 110.5 . . ?
Cu1 N6 H6B 110.5 . . ?
N5 N6 Cu1 106.2(3) . . ?
N5 N6 H6A 110.5 . . ?
N5 N6 H6B 110.5 . . ?
H6A N6 H6B 108.7 . . ?
N2 N3 H3 125.3 . . ?
C1 N3 H3 125.3 . . ?
C1 N3 N2 109.3(4) . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
N3 N2 H2 125.3 . . ?
C3 N2 N3 109.4(4) . . ?
C3 N2 H2 125.3 . . ?
H1A N1 H1B 108.6 . . ?
C3 N1 H1A 108.9 . . ?
C3 N1 H1B 110.7 . . ?
O9 C4 N5 119.9(4) . . ?
O9 C4 C2 119.8(4) . . ?
N5 C4 C2 120.3(4) . . ?
N2 C3 N1 122.0(5) . . ?
N2 C3 C2 108.1(5) . . ?
N1 C3 C2 129.9(5) . . ?
C3 C2 C4 130.6(5) . . ?
C3 C2 C1 105.8(4) . . ?
C1 C2 C4 123.5(4) . . ?
N3 C1 C2 107.2(4) . . ?
N4 C1 N3 123.0(5) . . ?
N4 C1 C2 129.8(5) . . ?
H10A O10 H10B 104.5 . . ?

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
Cu1 O9 C4 N5 4.8(6) . . . . ?
Cu1 O9 C4 C2 -174.7(4) . . . . ?
O9 C4 C2 C3 176.4(5) . . . . ?
O9 C4 C2 C1 0.7(8) . . . . ?
N5 C4 C2 C3 -3.1(8) . . . . ?
N5 C4 C2 C1 -178.8(5) . . . . ?
N6 N5 C4 O9 -2.6(8) . . . . ?
N6 N5 C4 C2 176.9(5) . . . . ?
N3 N2 C3 N1 -177.7(6) . . . . ?
N3 N2 C3 C2 0.6(7) . . . . ?
N2 N3 C1 N4 -178.8(5) . . . . ?
N2 N3 C1 C2 3.3(6) . . . . ?
N2 C3 C2 C4 -174.9(5) . . . . ?
N2 C3 C2 C1 1.4(6) . . . . ?
N1 C3 C2 C4 3.2(10) . . . . ?
N1 C3 C2 C1 179.5(6) . . . . ?
C4 N5 N6 Cu1 -0.9(6) . . . . ?
C4 C2 C1 N3 173.7(5) . . . . ?
C4 C2 C1 N4 -3.9(9) . . . . ?
C3 C2 C1 N3 -2.9(6) . . . . ?
C3 C2 C1 N4 179.4(6) . . . . ?
C1 N3 N2 C3 -2.5(7) . . . . ?

_olex2_submission_original_sample_id wtw_2023_0501_1
_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 2.149
_oxdiff_exptl_absorpt_empirical_full_min 0.521
