# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_m9918_0m
_database_code_depnum_ccdc_archive 'CCDC 2233453'
loop_
_audit_author_name
_audit_author_address
CuTPT
;Henan university
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DENSD01_m9918_0m            
;
PROBLEM: The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.90 <> 1.10
            Crystal density given    =      2.772
            Calculated crystal density =      3.143
RESPONSE:  Highly disordered solvent was located in the structures.
 Reflection contributions from this solvent were removed
 using program OLEX2, function MSAKS, which determined
 there to be 1107.0 electrons in 2866.2 \%A^3^ removed per unit cell. 
 This is consistent with the presence of  28[H2O] per formula unit
 which account for 1120 electrons. Therefore, there are 28[H2O] molecules
 were added to the chemical formulas.
 Thus all reported items that derive from the molecular formula
 (<i>e.g.</i>, <i>F</i>(000), density, molecular weight,
 <i>etc</i>.) are inconsistent with the calculated values.
;

_vrf_PLAT046_m9918_0m            
;
PROBLEM: Reported Z, MW and D(calc) are Inconsistent ....      3.143 Check
RESPONSE:  Highly disordered solvent was located in the structures.
 Reflection contributions from this solvent were removed
 using program OLEX2, function MSAKS, which determined
 there to be 1107.0 electrons in 2866.2 \%A^3^ removed per unit cell. 
 This is consistent with the presence of  28[H2O] per formula unit
 which account for 1120 electrons. Therefore, there are 28[H2O] molecules
 were added to the chemical formulas.
 Thus all reported items that derive from the molecular formula
 (<i>e.g.</i>, <i>F</i>(000), density, molecular weight,
 <i>etc</i>.) are inconsistent with the calculated values.
;

# end Validation Reply Form

_audit_creation_date             2022-12-28
_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         
'1(B1 O40 W12), 0.5(C72 H72 Cu6 N24 O12), 28(H2O)]'
_chemical_formula_sum            'C36 H92 B Cu3 N12 O74 W12'
_chemical_formula_weight         4272.5859
_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 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
W W -0.8490 6.8722 '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      cubic
_space_group_IT_number           201
_space_group_name_H-M_alt        'P n -3'
_space_group_name_Hall           '-P 2ab 2bc 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'

_cell_length_a                   20.823(3)
_cell_length_b                   20.823
_cell_length_c                   20.823
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9029(4)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    5755
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.084
_cell_measurement_theta_min      2.396
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.272
_exptl_absorpt_coefficient_mu    15.988
_exptl_absorpt_correction_T_max  0.0298
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0949 before and 0.0704 after correction. The Ratio of minimum to maximum transmission is 0.3054. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24275
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.396
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_source            'Incoatc Ius 3.0 '
_diffrn_source_type              Microfocus
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2109
_reflns_number_total             2685
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.234
_refine_diff_density_min         -2.939
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+252.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(B1) \\sim
Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Others
 Fixed Sof: O7(0.5) O4(0.5) O8(0.16667) O9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C2(H2), C4(H4)
;
_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
W1 W 0.90811(3) 0.36741(3) 0.54400(4) 0.0610(3) Uani 1 1 d . . . . .
W2 W 1.02212(5) 0.43950(5) 0.34530(4) 0.0898(4) Uani 1 1 d . . . . .
Cu1 Cu 0.750000 0.250000 0.56417(14) 0.0625(7) Uani 1 2 d S T P . .
O1W O 0.750000 0.250000 0.4524(7) 0.061(4) Uani 1 2 d S T P . .
N2 N 0.9020(6) -0.0393(5) 0.5060(6) 0.050(3) Uani 1 1 d . . . . .
O2W O 0.750000 0.250000 0.6612(8) 0.074(5) Uani 1 2 d S T P . .
N1 N 0.7974(6) 0.1673(6) 0.5654(6) 0.052(3) Uani 1 1 d . . . . .
O5 O 1.0322(6) 0.4082(6) 0.2707(6) 0.074(3) Uani 1 1 d . . . . .
O1 O 0.9756(6) 0.3238(6) 0.4999(7) 0.090(4) Uani 1 1 d . U . . .
O3 O 0.9629(6) 0.3725(7) 0.6151(7) 0.090(4) Uani 1 1 d . U . . .
C6 C 0.9124(7) -0.0010(6) 0.5555(7) 0.047(3) Uani 1 1 d . . . . .
O6 O 0.9319(8) 0.4215(6) 0.3572(7) 0.101(5) Uani 1 1 d . . . . .
C3 C 0.8697(6) 0.0571(7) 0.5619(6) 0.045(3) Uani 1 1 d . . . . .
O2 O 0.8616(7) 0.3046(7) 0.5655(6) 0.097(4) Uani 1 1 d . U . . .
C5 C 0.7825(7) 0.1196(7) 0.5246(8) 0.053(4) Uani 1 1 d . . . . .
H5 H 0.746258 0.124429 0.497378 0.064 Uiso 1 1 calc R . . . .
C1 C 0.8458(8) 0.1578(7) 0.6060(8) 0.060(4) Uani 1 1 d . . . . .
H1 H 0.854765 0.190127 0.636918 0.072 Uiso 1 1 calc R . . . .
C2 C 0.8836(8) 0.1034(7) 0.6055(8) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.918252 0.098565 0.634807 0.069 Uiso 1 1 calc R . . . .
C4 C 0.8177(7) 0.0646(7) 0.5210(7) 0.053(4) Uani 1 1 d . . . . .
H4 H 0.806735 0.032029 0.491033 0.064 Uiso 1 1 calc R . . . .
B1 B 1.000000 0.500000 0.500000 0.057(7) Uani 1 6 d S TU P . .
O7 O 1.0212(10) 0.3794(10) 0.4087(10) 0.051(5) Uani 0.5 1 d . U . . 1
O4 O 0.9960(8) 0.4387(8) 0.5322(9) 0.043(4) Uani 0.5 1 d . . . . .
O8 O 1.0477(9) 0.4523(9) 0.4523(9) 0.046(7) Uani 0.5 3 d S T P . .
O9 O 1.0485(11) 0.3478(11) 0.3791(10) 0.060(5) Uani 0.5 1 d . . . . 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
W1 O1 1.908(13) . ?
W1 O3 1.872(13) . ?
W1 O3 1.881(13) 22_665 ?
W1 O6 1.856(14) 19_656 ?
W1 O2 1.687(13) . ?
W1 O4 2.403(19) 22_665 ?
W1 O4 2.370(19) . ?
W2 O5 1.698(11) . ?
W2 O1 1.881(14) 7_665 ?
W2 O6 1.931(16) . ?
W2 O7 1.80(2) 7_665 ?
W2 O7 1.82(2) . ?
W2 O8 2.307(16) . ?
W2 O9 2.11(2) . ?
W2 O9 2.07(2) 7_665 ?
Cu1 O1W 2.327(15) . ?
Cu1 O2W 2.020(17) . ?
Cu1 N1 1.985(11) . ?
Cu1 N1 1.985(11) 2_655 ?
N2 C6 1.343(17) 8_645 ?
N2 C6 1.322(18) . ?
N1 C5 1.342(19) . ?
N1 C1 1.330(19) . ?
C6 C3 1.507(18) . ?
C3 C2 1.36(2) . ?
C3 C4 1.386(19) . ?
C5 C4 1.36(2) . ?
C1 C2 1.38(2) . ?
B1 O4 1.445(18) 10_656 ?
B1 O4 1.445(18) 19_656 ?
B1 O4 1.445(18) . ?
B1 O4 1.445(18) 7_665 ?
B1 O4 1.445(18) 22_665 ?
B1 O4 1.445(18) 13_766 ?
B1 O8 1.72(3) 13_766 ?
B1 O8 1.72(3) . ?
O4 O4 1.54(2) 19_656 ?
O4 O4 1.54(2) 22_665 ?

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 W1 O4 91.1(6) . 22_665 ?
O1 W1 O4 71.3(6) . . ?
O3 W1 O1 87.6(6) . . ?
O3 W1 O1 87.2(6) 22_665 . ?
O3 W1 O3 160.0(9) . 22_665 ?
O3 W1 O4 96.8(7) . 22_665 ?
O3 W1 O4 95.2(7) 22_665 . ?
O3 W1 O4 64.9(7) . . ?
O3 W1 O4 64.1(7) 22_665 22_665 ?
O6 W1 O1 162.0(7) 19_656 . ?
O6 W1 O3 90.0(6) 19_656 . ?
O6 W1 O3 89.0(6) 19_656 22_665 ?
O6 W1 O4 91.6(7) 19_656 . ?
O6 W1 O4 71.4(6) 19_656 22_665 ?
O2 W1 O1 100.4(7) . . ?
O2 W1 O3 100.6(7) . . ?
O2 W1 O3 99.3(7) . 22_665 ?
O2 W1 O6 97.5(8) . 19_656 ?
O2 W1 O4 163.0(7) . . ?
O2 W1 O4 159.5(7) . 22_665 ?
O4 W1 O4 37.6(7) . 22_665 ?
O5 W2 O1 100.0(6) . 7_665 ?
O5 W2 O6 99.4(6) . . ?
O5 W2 O7 113.7(8) . . ?
O5 W2 O7 115.8(8) . 7_665 ?
O5 W2 O8 154.1(8) . . ?
O5 W2 O9 85.8(7) . . ?
O5 W2 O9 86.9(8) . 7_665 ?
O1 W2 O6 88.6(6) 7_665 . ?
O1 W2 O8 100.2(7) 7_665 . ?
O1 W2 O9 97.7(7) 7_665 7_665 ?
O1 W2 O9 174.1(7) 7_665 . ?
O6 W2 O8 97.0(7) . . ?
O6 W2 O9 92.0(7) . . ?
O6 W2 O9 170.2(8) . 7_665 ?
O7 W2 O1 82.1(8) 7_665 7_665 ?
O7 W2 O1 144.8(8) . 7_665 ?
O7 W2 O6 76.3(8) . . ?
O7 W2 O6 144.5(8) 7_665 . ?
O7 W2 O7 92.0(12) 7_665 . ?
O7 W2 O8 51.9(7) 7_665 . ?
O7 W2 O8 51.8(7) . . ?
O7 W2 O9 30.9(8) 7_665 7_665 ?
O7 W2 O9 94.3(9) . 7_665 ?
O9 W2 O8 73.9(8) . . ?
O9 W2 O8 74.5(8) 7_665 . ?
O9 W2 O9 80.9(12) 7_665 . ?
O2W Cu1 O1W 180.0 . . ?
N1 Cu1 O1W 90.7(4) . . ?
N1 Cu1 O1W 90.7(4) 2_655 . ?
N1 Cu1 O2W 89.3(4) . . ?
N1 Cu1 O2W 89.3(4) 2_655 . ?
N1 Cu1 N1 178.5(8) . 2_655 ?
C6 N2 C6 113.9(14) . 8_645 ?
C5 N1 Cu1 121.3(9) . . ?
C1 N1 Cu1 120.9(10) . . ?
C1 N1 C5 117.8(12) . . ?
W2 O1 W1 134.1(7) 10_656 . ?
W1 O3 W1 136.3(9) . 19_656 ?
N2 C6 N2 126.1(14) . 11_656 ?
N2 C6 C3 116.6(12) 11_656 . ?
N2 C6 C3 117.1(12) . . ?
W1 O6 W2 134.7(7) 22_665 . ?
C2 C3 C6 120.2(13) . . ?
C2 C3 C4 119.8(13) . . ?
C4 C3 C6 120.0(13) . . ?
N1 C5 C4 122.2(14) . . ?
N1 C1 C2 123.4(15) . . ?
C3 C2 C1 117.8(15) . . ?
C5 C4 C3 118.8(14) . . ?
O4 B1 O4 115.7(4) 19_656 13_766 ?
O4 B1 O4 115.7(4) 22_665 13_766 ?
O4 B1 O4 115.7(4) . 10_656 ?
O4 B1 O4 115.7(4) 22_665 19_656 ?
O4 B1 O4 180(2) 22_665 10_656 ?
O4 B1 O4 64.3(4) . 19_656 ?
O4 B1 O4 64.3(4) 10_656 13_766 ?
O4 B1 O4 180.0 19_656 7_665 ?
O4 B1 O4 64.3(4) 7_665 13_766 ?
O4 B1 O4 64.3(4) 10_656 19_656 ?
O4 B1 O4 115.7(4) . 7_665 ?
O4 B1 O4 64.3(4) 22_665 7_665 ?
O4 B1 O4 115.7(4) 10_656 7_665 ?
O4 B1 O4 64.3(4) . 22_665 ?
O4 B1 O4 180.0 . 13_766 ?
O4 B1 O8 102.1(6) . 13_766 ?
O4 B1 O8 77.9(6) 19_656 13_766 ?
O4 B1 O8 102.1(6) 13_766 . ?
O4 B1 O8 102.1(6) 7_665 13_766 ?
O4 B1 O8 102.1(6) 19_656 . ?
O4 B1 O8 102.1(6) 22_665 . ?
O4 B1 O8 77.9(6) . . ?
O4 B1 O8 77.9(6) 22_665 13_766 ?
O4 B1 O8 77.9(6) 10_656 . ?
O4 B1 O8 102.1(6) 10_656 13_766 ?
O4 B1 O8 77.9(6) 7_665 . ?
O4 B1 O8 77.9(6) 13_766 13_766 ?
O8 B1 O8 180.0(10) 13_766 . ?
W2 O7 W2 147.8(12) 10_656 . ?
W1 O4 W1 93.7(7) . 19_656 ?
B1 O4 W1 127.9(11) . 19_656 ?
B1 O4 W1 130.2(10) . . ?
B1 O4 O4 57.9(2) . 19_656 ?
B1 O4 O4 57.9(2) . 22_665 ?
O4 O4 W1 148.6(14) 22_665 19_656 ?
O4 O4 W1 72.4(10) 22_665 . ?
O4 O4 W1 70.0(10) 19_656 19_656 ?
O4 O4 W1 145.5(15) 19_656 . ?
O4 O4 O4 105.5(13) 19_656 22_665 ?
W2 O8 W2 97.9(9) 10_656 . ?
W2 O8 W2 97.9(9) 7_665 . ?
W2 O8 W2 97.9(9) 7_665 10_656 ?
B1 O8 W2 119.4(7) . . ?
B1 O8 W2 119.4(7) . 10_656 ?
B1 O8 W2 119.4(7) . 7_665 ?
W2 O9 W2 112.7(10) 10_656 . ?

_smtbx_masks_special_details     
;
 Highly disordered solvent was located in the structures.
 Reflection contributions from this solvent were removed
 using program OLEX2, function MSAKS, which determined
 there to be 1107.0 electrons in 2866.2 Å³ removed per unit cell. 
 This is consistent with the presence of  28[H2O] per formula unit
 which account for 1120 electrons. Therefore, there are 28[H2O] molecules
 were added to the chemical formulas.
 Thus all reported items that derive from the molecular formula
 (e.g., F(000), density, molecular weight,
 etc.) are inconsistent with the calculated values.
;
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 -0.250 0.750 1433.1 599.7 ?
2 0.250 0.250 0.250 1433.1 507.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
