# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1983557'
loop_
_audit_author_name
_audit_author_address
'Gang Liu'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2020-02-12 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C96 H48 Cu2 Fe4 N8 O20)'
_chemical_formula_sum            'C52 H16 Cu Fe2 N4 O10'
_chemical_formula_weight         1031.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
_chemical_oxdiff_usercomment     LG-Cu
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   6.8469(3)
_cell_length_b                   32.8843(16)
_cell_length_c                   16.6801(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3755.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    901
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.1530
_cell_measurement_theta_min      5.9520
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.605
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    0.913
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1034
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4508
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.383
_diffrn_reflns_theta_min         3.775
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00  -2.00   1.00  150.00    --  -41.14 -19.00-180.00  117
  2  ω     66.00 117.00   1.00  300.00    --  106.22 -77.00-120.00   51
  3  ω     40.00 113.00   1.00  300.00    --  106.22 -45.00 -60.00   73
  4  ω     96.00 171.00   1.00  300.00    --  106.22 125.00   0.00   75
  5  ω     95.00 163.00   1.00  300.00    --  106.22 125.00-120.00   68
;
_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      -0.0533699000
_diffrn_orient_matrix_UB_12      0.0454678000
_diffrn_orient_matrix_UB_13      -0.0023762000
_diffrn_orient_matrix_UB_21      -0.0795776000
_diffrn_orient_matrix_UB_22      -0.0027733000
_diffrn_orient_matrix_UB_23      0.0861121000
_diffrn_orient_matrix_UB_31      0.2036136000
_diffrn_orient_matrix_UB_32      0.0108956000
_diffrn_orient_matrix_UB_33      0.0332528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1775
_reflns_number_total             2077
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.120
_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)+(0.1254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9-C8B = C9-C8A = C8B-C7B = C8A-C7A = C7A-C6 = C7B-C6
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8B) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7A(H7A), C7B(H7B), C8A(H8A), C8B(H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.500000 0.500000 1.000000 0.0237(4) Uani 1 8 d S T P . .
O1 O 0.6617(4) 0.28927(9) 0.58551(19) 0.0489(8) Uani 1 1 d . . . . .
N1 N 0.500000 0.500000 0.8797(3) 0.0301(12) Uani 1 4 d S T P . .
N2 N 0.500000 0.43915(15) 1.000000 0.0289(12) Uani 1 4 d S T P . .
C1 C 0.500000 0.46646(14) 0.8302(3) 0.0352(11) Uani 1 2 d S T P . .
C2 C 0.500000 0.42629(15) 0.8540(3) 0.0353(11) Uani 1 2 d S T P A .
C3 C 0.500000 0.41394(15) 0.9348(3) 0.0348(11) Uani 1 2 d S T P . .
C4 C 0.500000 0.37206(15) 0.9595(4) 0.0498(15) Uani 1 2 d S T P . .
H4 H 0.500000 0.349377 0.926155 0.060 Uiso 1 2 calc RS T P . .
C5 C 0.500000 0.47951(17) 0.7477(3) 0.0499(15) Uani 1 2 d S T P . .
H5 H 0.500000 0.462749 0.702800 0.060 Uiso 1 2 calc RS T P . .
C6 C 0.500000 0.39363(15) 0.7910(3) 0.0372(11) Uani 1 2 d DS T P . .
C7A C 0.327(2) 0.3724(6) 0.7739(12) 0.047(3) Uani 0.53(5) 1 d D U . A 1
H7A H 0.213083 0.377533 0.802553 0.057 Uiso 0.53(5) 1 calc R . . A 1
C7B C 0.3302(18) 0.3838(6) 0.7511(12) 0.034(4) Uani 0.47(5) 1 d D U . A 2
H7B H 0.214304 0.396782 0.764799 0.040 Uiso 0.47(5) 1 calc R . . A 2
C8A C 0.3303(18) 0.3435(6) 0.7133(12) 0.039(3) Uani 0.53(5) 1 d D U . A 1
H8A H 0.214682 0.330550 0.699082 0.047 Uiso 0.53(5) 1 calc R . . A 1
C8B C 0.330(2) 0.3544(6) 0.6902(13) 0.040(3) Uani 0.47(5) 1 d D U . A 2
H8B H 0.216172 0.349050 0.661491 0.049 Uiso 0.47(5) 1 calc R . . A 2
C9 C 0.500000 0.33353(15) 0.6735(3) 0.0339(11) Uani 1 2 d DS T P . .
C10 C 0.500000 0.30155(14) 0.6103(3) 0.0297(10) Uani 1 2 d S T P A .
Fe1 Fe 0.750000 0.250000 0.500000 0.0196(3) Uani 1 4 d S T P . .
O2 O 0.500000 0.22224(10) 0.500000 0.0163(8) Uani 1 4 d S T P . .


_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 N1 2.006(6) 9_667 ?
Cu1 N1 2.006(6) . ?
Cu1 N2 2.001(5) . ?
Cu1 N2 2.001(5) 9_667 ?
O1 C10 1.249(3) . ?
O1 Fe1 2.017(2) . ?
N1 C1 1.378(6) 2_665 ?
N1 C1 1.378(6) . ?
N2 C3 1.367(6) . ?
N2 C3 1.367(6) 10_557 ?
C1 C2 1.380(7) . ?
C1 C5 1.441(7) . ?
C2 C3 1.407(7) . ?
C2 C6 1.503(7) . ?
C3 C4 1.438(7) . ?
C4 C4 1.352(12) 10_557 ?
C5 C5 1.348(11) 2_665 ?
C6 C7A 1.404(12) 11_655 ?
C6 C7A 1.404(12) . ?
C6 C7B 1.378(11) 11_655 ?
C6 C7B 1.378(11) . ?
C7A C8A 1.387(13) . ?
C7B C8B 1.401(13) . ?
C8A C9 1.378(11) . ?
C8B C9 1.382(12) . ?
C9 C10 1.489(6) . ?
Fe1 O2 1.9399(16) 13_656 ?
Fe1 O2 1.9399(16) . ?

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 Cu1 N1 180.0 9_667 . ?
N2 Cu1 N1 90.000(1) . . ?
N2 Cu1 N1 90.000(1) 9_667 9_667 ?
N2 Cu1 N1 90.000(1) 9_667 . ?
N2 Cu1 N1 90.000(1) . 9_667 ?
N2 Cu1 N2 180.0 . 9_667 ?
C10 O1 Fe1 135.0(3) . . ?
C1 N1 Cu1 126.8(3) 2_665 . ?
C1 N1 Cu1 126.8(3) . . ?
C1 N1 C1 106.4(6) 2_665 . ?
C3 N2 Cu1 127.3(3) . . ?
C3 N2 Cu1 127.3(3) 10_557 . ?
C3 N2 C3 105.4(5) . 10_557 ?
N1 C1 C2 126.4(5) . . ?
N1 C1 C5 109.5(4) . . ?
C2 C1 C5 124.1(5) . . ?
C1 C2 C3 123.5(5) . . ?
C1 C2 C6 118.9(5) . . ?
C3 C2 C6 117.6(4) . . ?
N2 C3 C2 125.9(5) . . ?
N2 C3 C4 110.7(5) . . ?
C2 C3 C4 123.4(5) . . ?
C4 C4 C3 106.6(3) 10_557 . ?
C5 C5 C1 107.3(3) 2_665 . ?
C7A C6 C2 119.8(6) . . ?
C7A C6 C2 119.8(6) 11_655 . ?
C7A C6 C7A 115.0(14) 11_655 . ?
C7B C6 C2 120.4(5) . . ?
C7B C6 C2 120.4(5) 11_655 . ?
C7B C6 C7B 115.0(13) 11_655 . ?
C8A C7A C6 118.3(11) . . ?
C6 C7B C8B 120.9(10) . . ?
C9 C8A C7A 121.9(10) . . ?
C9 C8B C7B 119.1(12) . . ?
C8A C9 C8A 115.0(12) 11_655 . ?
C8A C9 C8B 119.7(5) . 11_655 ?
C8A C9 C8B 21.9(6) 11_655 11_655 ?
C8A C9 C10 120.6(5) 11_655 . ?
C8A C9 C10 120.6(5) . . ?
C8B C9 C8B 115.1(14) 11_655 . ?
C8B C9 C10 119.6(6) . . ?
C8B C9 C10 119.6(6) 11_655 . ?
O1 C10 O1 124.9(4) . 11_655 ?
O1 C10 C9 117.6(2) . . ?
O1 C10 C9 117.6(2) 11_655 . ?
O1 Fe1 O1 90.0(2) 6_655 . ?
O1 Fe1 O1 90.0(2) 13_656 10_556 ?
O1 Fe1 O1 180.0 13_656 . ?
O1 Fe1 O1 90.0(2) 13_656 6_655 ?
O1 Fe1 O1 180.00(14) 10_556 6_655 ?
O1 Fe1 O1 90.0(2) 10_556 . ?
O2 Fe1 O1 92.10(10) . 10_556 ?
O2 Fe1 O1 92.10(10) 13_656 13_656 ?
O2 Fe1 O1 92.10(10) 13_656 6_655 ?
O2 Fe1 O1 87.90(10) 13_656 . ?
O2 Fe1 O1 87.90(10) 13_656 10_556 ?
O2 Fe1 O1 92.10(10) . . ?
O2 Fe1 O1 87.90(10) . 13_656 ?
O2 Fe1 O1 87.90(10) . 6_655 ?
O2 Fe1 O2 180.0 . 13_656 ?
Fe1 O2 Fe1 123.86(17) . 7_456 ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 2.687
0 0 1 2.649
0 0 2 5.304
0 0 3 7.970
0 0 4 10.654
0 0 5 13.361

_platon_squeeze_details          
;
TITL 19021502 in Cmmm #65
CELL    6.8469   32.8843   16.6801     90.00     90.00     90.00
SPGR Cmmm
# Solvent Accessible Volume =      2036
# Electrons Found in S.A.V. =       542
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 1.000 0.460 0.080 !       3.46 eA-3
C102 0.500 0.023-0.001 !       2.51 eA-3
C103 1.000 0.496 0.047 !       2.26 eA-3
C104 1.000 0.498 0.125 !       2.26 eA-3
C105 0.500 0.071 0.105 !       1.76 eA-3
C106 0.500 0.117 0.001 !       1.64 eA-3
C107 0.616 0.125 0.499 !       1.62 eA-3
C108 1.000 0.501 0.312 !       1.50 eA-3
Q109 0.500 0.227 0.495 !       1.45 eA-3
C110 0.500 0.014 0.213 !       1.42 eA-3
C111 0.500 0.190 0.043 !       1.35 eA-3
C112 1.000 0.349 0.046 !       1.29 eA-3
C113 0.500 0.164 0.000 !       1.29 eA-3
C114 1.000 0.387 0.061 !       1.20 eA-3
C115 0.500 0.247 0.167 !       1.20 eA-3
C116 1.000 0.461 0.335 !       1.20 eA-3
C117 0.500 0.505 0.438 !       1.09 eA-3
C118 0.373 0.507 0.453 !       1.08 eA-3
C119 0.500 0.016 0.266 !       1.08 eA-3
C120 0.500 0.500 0.500 !       1.01 eA-3
C121 0.470 0.093 0.453 !       0.97 eA-3
C122 0.500 0.469 0.500 !       0.94 eA-3
Q123 1.000 0.020 0.038 !       0.93 eA-3
C124 1.000 0.428 0.597 !       0.92 eA-3
C125 0.434 0.235 0.222 !       0.92 eA-3
C126 1.000 0.289 0.004 !       0.90 eA-3
C127 0.500 0.227 0.243 !       0.90 eA-3
C128 0.500 0.202 0.127 !       0.89 eA-3
Q129 1.000 0.018 0.248 !       0.88 eA-3
C130 0.845 0.251 0.195 !       0.87 eA-3
C131 0.551 0.058 0.421 !       0.86 eA-3
C132 0.226 0.102 0.497 !       0.85 eA-3
C133 0.154 0.266 0.820 !       0.83 eA-3
Q134 1.000 0.178 0.340 !       0.83 eA-3
C135 1.000 0.235 0.107 !       0.80 eA-3
Q136 1.000 0.039-0.006 !       0.76 eA-3
C137 0.903 0.406 0.497 !       0.74 eA-3
C138 0.568 0.274 0.125 !       0.72 eA-3
C139 1.000 0.265 0.124 !       0.71 eA-3
Q140 0.754 0.233 0.462 !       0.70 eA-3
C141 0.750 0.254 0.156 !       0.69 eA-3
C142 0.413 0.247 0.078 !       0.68 eA-3
Q143 0.328 0.023-0.005 !       0.62 eA-3
C144 0.787 0.055 0.500 !       0.60 eA-3
C145 0.349 0.249 0.895 !       0.59 eA-3
C146 0.500 0.008 0.499 !       0.57 eA-3
Q147 0.500 0.143 0.385 !       0.56 eA-3
Q148 0.714 0.293 0.411 !       0.56 eA-3
C149 0.725 0.234-0.003 !       0.56 eA-3
C150 0.309 0.253 0.953 !       0.53 eA-3
C151 1.000 0.388 0.600 !       0.53 eA-3
Q152 1.000 0.032 0.152 !       0.53 eA-3
C153 0.177 0.463 0.407 !       0.50 eA-3
C154 1.000 0.311 0.199 !       0.50 eA-3
;
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 -0.524 -0.015 0.163 2037 545 ' '

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.324
_oxdiff_exptl_absorpt_empirical_full_min 0.701
