# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_vk-znr
_database_code_depnum_ccdc_archive 'CCDC 2298615'
loop_
_audit_author_name
_audit_author_address
'sahil thakur'
;panjab university
India
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.16 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Zn cubane'
_chemical_formula_moiety         'C9 H10 Br N O2 Zn, C H4 O'
_chemical_formula_sum            'C10 H14 Br N O3 Zn'
_chemical_formula_weight         341.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Br N O Zn C H'
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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.6092(4)
_cell_length_b                   21.6092(4)
_cell_length_c                   12.5140(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5843.5(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    231(100)
_cell_measurement_theta_max      26.3900
_cell_measurement_theta_min      3.4990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2720
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23513
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.298
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      231(100)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -28.00   0.50   12.00    --   -9.79 -22.00  22.00   52
  2  ω     -3.00  48.00   0.50   12.00    --   -9.79  22.00-171.00  102
  3  ω    -19.00  20.00   0.50   12.00    --   10.07 -22.00  22.00   78
  4  ω     16.00  41.00   0.50   12.00    --   10.07  22.00-171.00   50
  5  ω    -52.00 -24.00   0.50   12.00    --   -9.79 125.00-120.00   56
  6  ω    -39.00  -3.00   0.50   12.00    --   -9.79 125.00 120.00   72
  7  ω     32.00  75.00   0.50   12.00    --   10.07  77.00 -60.00   86
  8  ω    -19.00  27.00   0.50   12.00    --   10.07 -99.00  60.00   92
  9  ω    -19.00   6.00   0.50   12.00    --   10.07 -99.00   0.00   50
 10  ω     -9.00  61.00   0.50   12.00    --   10.07  77.00-150.00  140
 11  ω    -10.00  24.00   0.50   12.00    --   10.07  77.00 -60.00   68
 12  ω     10.00  35.00   0.50   12.00    --   10.07-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028557000
_diffrn_orient_matrix_UB_12      0.0209315000
_diffrn_orient_matrix_UB_13      -0.0433846000
_diffrn_orient_matrix_UB_21      -0.0092535000
_diffrn_orient_matrix_UB_22      0.0246729000
_diffrn_orient_matrix_UB_23      0.0337521000
_diffrn_orient_matrix_UB_31      0.0313728000
_diffrn_orient_matrix_UB_32      0.0053959000
_diffrn_orient_matrix_UB_33      0.0139189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2391
_reflns_number_total             3100
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+8.5489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C2(H2)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.e Idealised tetrahedral OH refined as rotating group:
 O15(H15)
;
_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
Zn1 Zn 0.07324(2) 0.27667(2) 0.54572(3) 0.02643(11) Uani 1 1 d . . . . .
Br1 Br 0.39837(2) 0.30302(2) 0.42449(3) 0.04178(12) Uani 1 1 d . . . . .
O1 O 0.12918(9) 0.34723(9) 0.52395(17) 0.0340(5) Uani 1 1 d . . . . .
N1 N 0.11733(11) 0.21836(11) 0.44464(18) 0.0255(6) Uani 1 1 d . . . . .
H1 H 0.144102 0.191114 0.488305 0.031 Uiso 1 1 calc R U . . .
O15 O 0.10299(12) 0.43978(11) 0.65293(19) 0.0507(7) Uani 1 1 d . . . . .
H15 H 0.110054 0.411336 0.610056 0.076 Uiso 1 1 calc R U . . .
C7 C 0.15783(14) 0.25264(15) 0.3701(2) 0.0331(8) Uani 1 1 d . . . . .
H7A H 0.132603 0.280655 0.326522 0.040 Uiso 1 1 calc R U . . .
H7B H 0.178282 0.223303 0.321896 0.040 Uiso 1 1 calc R U . . .
C6 C 0.20635(14) 0.28968(14) 0.4293(2) 0.0274(7) Uani 1 1 d . . . . .
C9 C 0.03417(14) 0.14321(14) 0.4701(2) 0.0295(7) Uani 1 1 d . . . . .
H9A H 0.000335 0.121490 0.433839 0.035 Uiso 1 1 calc R U . . .
H9B H 0.060323 0.112238 0.505197 0.035 Uiso 1 1 calc R U . . .
C3 C 0.29706(15) 0.35821(15) 0.5339(2) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.327691 0.380889 0.570156 0.042 Uiso 1 1 calc R U . . .
C1 C 0.18861(14) 0.33561(14) 0.5030(2) 0.0288(7) Uani 1 1 d . . . . .
C4 C 0.31343(14) 0.31402(15) 0.4600(2) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.07190(14) 0.17848(15) 0.3891(2) 0.0309(7) Uani 1 1 d . . . . .
H8A H 0.093621 0.149390 0.342191 0.037 Uiso 1 1 calc R U . . .
H8B H 0.044524 0.204026 0.344945 0.037 Uiso 1 1 calc R U . . .
C5 C 0.26863(14) 0.27949(14) 0.4090(2) 0.0295(7) Uani 1 1 d . . . . .
H5 H 0.280420 0.248717 0.360010 0.035 Uiso 1 1 calc R U . . .
C2 C 0.23497(16) 0.36894(15) 0.5545(3) 0.0374(8) Uani 1 1 d . . . . .
H2 H 0.223890 0.399504 0.604375 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0739(2) 0.48868(19) 0.5996(3) 0.0694(13) Uani 1 1 d . . . . .
H16A H 0.039981 0.472737 0.556994 0.104 Uiso 1 1 calc R U . . .
H16B H 0.103569 0.509139 0.553258 0.104 Uiso 1 1 calc R U . . .
H16C H 0.058137 0.518074 0.651388 0.104 Uiso 1 1 calc R U . . .
O2 O 0.00942(9) 0.18417(9) 0.54795(14) 0.0246(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
Zn1 Zn1 3.1004(6) 12_667 ?
Zn1 Zn1 3.1004(6) 15_556 ?
Zn1 O1 1.965(2) . ?
Zn1 N1 2.024(2) . ?
Zn1 O2 2.4286(19) . ?
Zn1 O2 1.9980(18) 12_667 ?
Zn1 O2 1.9768(19) 6_454 ?
Br1 C4 1.903(3) . ?
O1 C1 1.334(3) . ?
N1 H1 0.9900 . ?
N1 C7 1.478(4) . ?
N1 C8 1.479(4) . ?
O15 H15 0.8300 . ?
O15 C16 1.399(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C6 1.513(4) . ?
C6 C1 1.408(4) . ?
C6 C5 1.387(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C8 1.507(4) . ?
C9 O2 1.421(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.376(4) . ?
C3 C2 1.386(4) . ?
C1 C2 1.392(4) . ?
C4 C5 1.379(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C5 H5 0.9400 . ?
C2 H2 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?

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
Zn1 Zn1 Zn1 65.819(12) 15_556 12_667 ?
O1 Zn1 Zn1 105.38(6) . 12_667 ?
O1 Zn1 Zn1 145.98(7) . 15_556 ?
O1 Zn1 N1 96.14(9) . . ?
O1 Zn1 O2 109.26(8) . 12_667 ?
O1 Zn1 O2 171.77(7) . . ?
O1 Zn1 O2 103.05(8) . 6_454 ?
N1 Zn1 Zn1 158.44(7) . 12_667 ?
N1 Zn1 Zn1 96.85(7) . 15_556 ?
N1 Zn1 O2 76.24(8) . . ?
O2 Zn1 Zn1 51.53(5) 12_667 12_667 ?
O2 Zn1 Zn1 40.10(4) . 15_556 ?
O2 Zn1 Zn1 38.49(5) 12_667 15_556 ?
O2 Zn1 Zn1 82.20(4) . 12_667 ?
O2 Zn1 Zn1 38.98(5) 6_454 12_667 ?
O2 Zn1 Zn1 89.75(5) 6_454 15_556 ?
O2 Zn1 N1 134.49(8) 6_454 . ?
O2 Zn1 N1 122.25(9) 12_667 . ?
O2 Zn1 O2 89.62(8) 6_454 12_667 ?
O2 Zn1 O2 80.73(8) 6_454 . ?
O2 Zn1 O2 77.85(7) 12_667 . ?
C1 O1 Zn1 118.25(18) . . ?
Zn1 N1 H1 107.5 . . ?
C7 N1 Zn1 111.18(19) . . ?
C7 N1 H1 107.5 . . ?
C7 N1 C8 112.8(2) . . ?
C8 N1 Zn1 110.11(17) . . ?
C8 N1 H1 107.5 . . ?
C16 O15 H15 109.5 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C6 111.5(2) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C1 C6 C7 120.3(3) . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 C1 119.7(3) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
O2 C9 C8 110.5(2) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
O1 C1 C6 121.5(3) . . ?
O1 C1 C2 120.3(3) . . ?
C2 C1 C6 118.1(3) . . ?
C3 C4 Br1 119.4(2) . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 Br1 120.1(2) . . ?
N1 C8 C9 109.8(2) . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Zn1 O2 Zn1 99.25(8) 6_454 . ?
Zn1 O2 Zn1 88.36(7) 15_556 . ?
Zn1 O2 Zn1 102.52(8) 6_454 15_556 ?
C9 O2 Zn1 106.92(15) . . ?
C9 O2 Zn1 126.65(17) . 6_454 ?
C9 O2 Zn1 123.45(17) . 15_556 ?

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
Zn1 O1 C1 C6 44.4(3) . . . . ?
Zn1 O1 C1 C2 -135.4(2) . . . . ?
Zn1 N1 C7 C6 59.4(3) . . . . ?
Zn1 N1 C8 C9 -57.4(3) . . . . ?
Br1 C4 C5 C6 -176.0(2) . . . . ?
O1 C1 C2 C3 -179.6(3) . . . . ?
N1 C7 C6 C1 -59.6(4) . . . . ?
N1 C7 C6 C5 122.0(3) . . . . ?
C7 N1 C8 C9 177.7(2) . . . . ?
C7 C6 C1 O1 1.0(4) . . . . ?
C7 C6 C1 C2 -179.2(3) . . . . ?
C7 C6 C5 C4 178.1(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C4 C3 C2 C1 0.8(5) . . . . ?
C8 N1 C7 C6 -176.3(3) . . . . ?
C8 C9 O2 Zn1 94.1(3) . . . 6_454 ?
C8 C9 O2 Zn1 -21.7(3) . . . . ?
C8 C9 O2 Zn1 -121.2(2) . . . 15_556 ?
C5 C6 C1 O1 179.3(3) . . . . ?
C5 C6 C1 C2 -0.8(4) . . . . ?
C2 C3 C4 Br1 175.8(2) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
O2 C9 C8 N1 51.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.000 -0.892 346.7 60.6 ?
2 0.250 0.500 -0.644 346.7 60.8 ?
3 0.750 0.000 -0.887 346.7 60.8 ?
4 0.750 0.500 -0.931 346.7 60.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.056
_oxdiff_exptl_absorpt_empirical_full_min 0.831
