# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_zhangl_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1544891'
_audit_update_record             
;
2018-04-12 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H4 N O3 Zn'
_chemical_formula_sum            'C7 H4 N O3 Zn'
_chemical_formula_weight         215.48
_chemical_absolute_configuration .
_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'
Zn Zn -1.5491 0.6778 '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           91
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-x, y, -z'
'-y, -x, -z+1/4'

_cell_length_a                   12.88630(10)
_cell_length_b                   12.88630(10)
_cell_length_c                   13.2102(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2193.64(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5780
_cell_measurement_theta_min      5.8630
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    2.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  27.00   0.50    1.00    --    0.00  82.00 -90.00   52
  2  ω    -33.00  32.00   0.50    1.00    --    0.00  82.00  60.00  130
  3  ω     66.00 172.00   0.50    2.00    --   95.20  15.00  30.00  212
  4  ω    144.00 185.00   0.50    2.00    --   95.20  82.00 -90.00   82
  5  ω    143.00 185.00   0.50    2.00    --   95.20  82.00 -60.00   84
  6  ω    154.00 179.00   0.50    2.00    --   95.20  82.00 150.00   50
  7  ω     76.00 110.00   0.50    2.00    --   95.20 -77.00  60.00   68
  8  ω     43.00  73.00   0.50    2.00    --   95.20 -77.00  60.00   60
  9  ω    121.00 146.00   0.50   20.00    --   95.80  82.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1152398000
_diffrn_orient_matrix_UB_12      -0.0010428000
_diffrn_orient_matrix_UB_13      0.0308684000
_diffrn_orient_matrix_UB_21      -0.0031383000
_diffrn_orient_matrix_UB_22      0.1192115000
_diffrn_orient_matrix_UB_23      -0.0074050000
_diffrn_orient_matrix_UB_31      -0.0316693000
_diffrn_orient_matrix_UB_32      -0.0081856000
_diffrn_orient_matrix_UB_33      -0.1122665000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1934
_reflns_number_total             2022
_reflns_odcompleteness_completeness 100.00
_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.
 
 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 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.094
_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)+(0.0527P)²+1.6343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(8)
 0.48(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Zn2A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 Zn2A, Zn2, N1, C6, C1, O1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1BC)=Sof(H1BD)=Sof(Zn2A)=0.5*(1-FVAR(2))
 Sof(Zn2)=Sof(H1AA)=Sof(H1AB)=0.5*FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1AA,H1AB), N1(H1BC,H1BD)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.0000 0.49357(5) 0.0000 0.0169(2) Uani 1 2 d S T P A .
Zn2 Zn 0.0284(3) 0.5000 0.2500 0.0178(6) Uani 0.905(13) 2 d S TU P A 1
O1 O 0.0451(3) 0.4150(2) 0.11661(18) 0.0286(7) Uani 1 1 d . U . . .
O3 O 0.4158(3) 0.1146(3) 0.2171(2) 0.0413(9) Uani 1 1 d . . . . .
O2 O 0.4028(3) 0.0852(3) 0.0544(3) 0.0582(13) Uani 1 1 d . . . . .
N1 N 0.1422(4) 0.3862(4) 0.2956(3) 0.0506(13) Uani 1 1 d . U . . .
H1AA H 0.1957 0.4177 0.3251 0.061 Uiso 0.452(7) 1 calc R . . A 1
H1AB H 0.1143 0.3425 0.3401 0.061 Uiso 0.452(7) 1 calc R . . A 1
H1BC H 0.1902 0.4314 0.3156 0.061 Uiso 0.048(7) 1 calc R . . A 2
H1BD H 0.1289 0.3429 0.3464 0.061 Uiso 0.048(7) 1 calc R . . A 2
C1 C 0.1247(4) 0.3494(3) 0.1186(3) 0.0242(9) Uani 1 1 d . U . . .
C7 C 0.3758(3) 0.1310(3) 0.1307(3) 0.0248(10) Uani 1 1 d . . . . .
C5 C 0.2584(3) 0.2598(3) 0.2118(3) 0.0278(10) Uani 1 1 d . . . . .
H5 H 0.2920 0.2479 0.2730 0.033 Uiso 1 1 calc R . . . .
C6 C 0.1773(4) 0.3298(3) 0.2077(3) 0.0295(11) Uani 1 1 d . U . . .
C4 C 0.2903(3) 0.2070(3) 0.1258(3) 0.0291(11) Uani 1 1 d . . . . .
C3 C 0.2405(4) 0.2285(4) 0.0344(3) 0.0367(12) Uani 1 1 d . . . . .
H3 H 0.2625 0.1958 -0.0245 0.044 Uiso 1 1 calc R . . . .
C2 C 0.1584(4) 0.2983(4) 0.0304(3) 0.0398(12) Uani 1 1 d . . . . .
H2 H 0.1256 0.3114 -0.0310 0.048 Uiso 1 1 calc R . . . .
Zn2A Zn -0.0016(16) 0.469(2) 0.2481(8) 0.007(3) Uani 0.048(7) 1 d . U . A 2


_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 O1 1.933(3) 7 ?
Zn1 O1 1.933(3) . ?
Zn1 O3 1.933(3) 8_565 ?
Zn1 O3 1.933(3) 4_564 ?
Zn2 O1 2.086(3) . ?
Zn2 O1 2.086(3) 5_565 ?
Zn2 O2 2.056(4) 2 ?
Zn2 O2 2.056(4) 8_565 ?
Zn2 N1 2.159(5) . ?
Zn2 N1 2.159(5) 5_565 ?
O1 C1 1.330(5) . ?
O1 Zn2A 1.963(12) . ?
O1 Zn2A 2.41(2) 5_565 ?
O3 Zn1 1.933(3) 2_655 ?
O3 C7 1.270(5) . ?
O2 Zn2 2.056(4) 4_554 ?
O2 C7 1.219(5) . ?
O2 Zn2A 1.56(3) 4_554 ?
O2 Zn2A 2.096(15) 8_655 ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1BC 0.8900 . ?
N1 H1BD 0.8900 . ?
N1 C6 1.442(5) . ?
N1 Zn2A 2.225(12) . ?
C1 C6 1.381(5) . ?
C1 C2 1.408(6) . ?
C7 C4 1.475(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C5 C4 1.386(6) . ?
C4 C3 1.395(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(6) . ?
C2 H2 0.9300 . ?
Zn2A O1 2.41(2) 5_565 ?
Zn2A O2 1.56(3) 2 ?
Zn2A O2 2.096(15) 8_565 ?
Zn2A Zn2A 0.81(5) 5_565 ?

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
O1 Zn1 O1 116.84(19) 7 . ?
O1 Zn1 O3 105.43(15) 7 8_565 ?
O1 Zn1 O3 111.53(12) 7 4_564 ?
O1 Zn1 O3 105.43(15) . 4_564 ?
O1 Zn1 O3 111.53(12) . 8_565 ?
O3 Zn1 O3 105.6(3) 4_564 8_565 ?
O1 Zn2 O1 168.2(3) . 5_565 ?
O1 Zn2 N1 92.90(16) . 5_565 ?
O1 Zn2 N1 92.90(16) 5_565 . ?
O1 Zn2 N1 79.00(14) . . ?
O1 Zn2 N1 79.00(14) 5_565 5_565 ?
O2 Zn2 O1 92.81(15) 8_565 5_565 ?
O2 Zn2 O1 92.81(15) 2 . ?
O2 Zn2 O1 95.62(14) 8_565 . ?
O2 Zn2 O1 95.62(14) 2 5_565 ?
O2 Zn2 O2 89.2(3) 2 8_565 ?
O2 Zn2 N1 88.42(19) 2 . ?
O2 Zn2 N1 174.01(19) 2 5_565 ?
O2 Zn2 N1 174.01(18) 8_565 . ?
O2 Zn2 N1 88.42(19) 8_565 5_565 ?
N1 Zn2 N1 94.4(3) . 5_565 ?
Zn1 O1 Zn2 111.56(14) . . ?
Zn1 O1 Zn2A 115.4(4) . . ?
Zn1 O1 Zn2A 101.0(6) . 5_565 ?
C1 O1 Zn1 125.5(2) . . ?
C1 O1 Zn2 113.4(3) . . ?
C1 O1 Zn2A 125.0(6) . 5_565 ?
C1 O1 Zn2A 116.2(4) . . ?
Zn2A O1 Zn2A 18.0(12) . 5_565 ?
C7 O3 Zn1 125.1(3) . 2_655 ?
C7 O2 Zn2 143.9(3) . 4_554 ?
C7 O2 Zn2A 138.5(6) . 8_655 ?
C7 O2 Zn2A 152.2(8) . 4_554 ?
Zn2A O2 Zn2A 19.5(13) 4_554 8_655 ?
Zn2 N1 H1AA 109.8 . . ?
Zn2 N1 H1AB 109.8 . . ?
H1AA N1 H1AB 108.3 . . ?
H1BC N1 H1BD 108.7 . . ?
C6 N1 Zn2 109.3(3) . . ?
C6 N1 H1AA 109.8 . . ?
C6 N1 H1AB 109.8 . . ?
C6 N1 H1BC 110.6 . . ?
C6 N1 H1BD 110.6 . . ?
C6 N1 Zn2A 105.9(5) . . ?
Zn2A N1 H1BC 110.6 . . ?
Zn2A N1 H1BD 110.6 . . ?
O1 C1 C6 120.8(3) . . ?
O1 C1 C2 121.3(4) . . ?
C6 C1 C2 118.0(4) . . ?
O3 C7 C4 116.9(3) . . ?
O2 C7 O3 123.1(4) . . ?
O2 C7 C4 120.0(4) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C1 C6 N1 116.1(4) . . ?
C1 C6 C5 121.5(4) . . ?
C5 C6 N1 122.3(4) . . ?
C5 C4 C7 120.8(4) . . ?
C5 C4 C3 118.4(4) . . ?
C3 C4 C7 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
O1 Zn2A O1 143.0(14) . 5_565 ?
O1 Zn2A O2 98.2(5) . 8_565 ?
O1 Zn2A N1 80.1(4) . . ?
O2 Zn2A O1 83.2(8) 8_565 5_565 ?
O2 Zn2A O1 116.3(16) 2 . ?
O2 Zn2A O1 99.0(5) 2 5_565 ?
O2 Zn2A O2 103.4(8) 2 8_565 ?
O2 Zn2A N1 100.5(9) 2 . ?
O2 Zn2A N1 154.0(16) 8_565 . ?
N1 Zn2A O1 83.1(6) . 5_565 ?
Zn2A Zn2A O1 48.1(13) 5_565 5_565 ?
Zn2A Zn2A O1 113.9(17) 5_565 . ?
Zn2A Zn2A O2 120.8(12) 5_565 2 ?
Zn2A Zn2A O2 39.7(11) 5_565 8_565 ?
Zn2A Zn2A N1 117.3(10) 5_565 . ?

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 153.3(4) . . . . ?
Zn1 O1 C1 C2 -26.2(7) . . . . ?
Zn1 O3 C7 O2 -11.8(7) 2_655 . . . ?
Zn1 O3 C7 C4 166.0(3) 2_655 . . . ?
Zn2 O1 C1 C6 10.2(6) . . . . ?
Zn2 O1 C1 C2 -169.4(4) . . . . ?
Zn2 O2 C7 O3 2.4(10) 4_554 . . . ?
Zn2 O2 C7 C4 -175.4(5) 4_554 . . . ?
Zn2 N1 C6 C1 -7.5(6) . . . . ?
Zn2 N1 C6 C5 172.7(4) . . . . ?
O1 C1 C6 N1 -1.4(7) . . . . ?
O1 C1 C6 C5 178.3(5) . . . . ?
O1 C1 C2 C3 -178.8(5) . . . . ?
O3 C7 C4 C5 2.1(6) . . . . ?
O3 C7 C4 C3 -178.9(5) . . . . ?
O2 C7 C4 C5 179.9(5) . . . . ?
O2 C7 C4 C3 -1.0(7) . . . . ?
C7 C4 C3 C2 178.5(5) . . . . ?
C5 C4 C3 C2 -2.4(8) . . . . ?
C6 C1 C2 C3 1.7(8) . . . . ?
C6 C5 C4 C7 -179.0(4) . . . . ?
C6 C5 C4 C3 1.9(7) . . . . ?
C4 C5 C6 N1 -179.9(5) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C4 C3 C2 C1 0.6(9) . . . . ?
C2 C1 C6 N1 178.1(5) . . . . ?
C2 C1 C6 C5 -2.2(7) . . . . ?
Zn2A O1 C1 C6 11.6(8) 5_565 . . . ?
Zn2A O1 C1 C6 -6.7(12) . . . . ?
Zn2A O1 C1 C2 -167.9(5) 5_565 . . . ?
Zn2A O1 C1 C2 173.8(11) . . . . ?
Zn2A O2 C7 O3 -20.9(14) 8_655 . . . ?
Zn2A O2 C7 O3 4.0(16) 4_554 . . . ?
Zn2A O2 C7 C4 161.3(11) 8_655 . . . ?
Zn2A O2 C7 C4 -173.7(13) 4_554 . . . ?
Zn2A N1 C6 C1 7.4(9) . . . . ?
Zn2A N1 C6 C5 -172.4(9) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 453 137 ' '
2 0.500 0.500 0.847 493 133 ' '

_platon_squeeze_void_probe_radius 1.20
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.778
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(8)
2 0.48(8)

