# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ps_13_lt_cu
_database_code_depnum_ccdc_archive 'CCDC 2150099'
loop_
_audit_author_name
_audit_author_address
'Monika Singh'
;Institute of Nano Science and Technology
India
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.02.18 svn.r4bb5f11b for OlexSys, GUI svn.r6444)
;
_chemical_formula_moiety         'C10 H14 Al Co2 Mo6 N4 O32 [+ solvent]'
_chemical_formula_sum            'C10 H14 Al Co2 Mo6 N4 O32 [+ solvent]'
_chemical_formula_weight         1422.73
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.21266 0.24195 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41038 3.56695 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -0.02879 2.75324 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38750 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.6164(3)
_cell_length_b                   17.0468(5)
_cell_length_c                   14.0095(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.334(3)
_cell_angle_gamma                90
_cell_volume                     2392.39(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.9860
_cell_measurement_theta_min      4.2260
_exptl_absorpt_coefficient_mu    18.722
_exptl_absorpt_correction_T_max  0.088
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1354.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.129
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.9160
_diffrn_reflns_Laue_measured_fraction_max 0.9832
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10793
_diffrn_reflns_point_group_measured_fraction_full 0.9160
_diffrn_reflns_point_group_measured_fraction_max 0.9832
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         4.23
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.9160
_diffrn_measured_fraction_theta_max 0.9832
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3691
_reflns_number_total             4276
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.6405
_refine_diff_density_min         -1.0615
_refine_diff_density_rms         0.1523
_refine_ls_d_res_high            0.8376
_refine_ls_d_res_low             10.4464
_refine_ls_goodness_of_fit_ref   1.0212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.0212
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0922
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O00G(H00a,H00b), O00I(H00c,H00d)
2.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00W(H00W)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo01 Mo 0.63832(4) 0.32847(2) 0.57643(3) 0.02629(11) Uani 1.000000 1 . . .
Mo02 Mo 0.31809(3) 0.33983(2) 0.44501(3) 0.02521(11) Uani 1.000000 1 . . .
Mo03 Mo 0.18152(3) 0.51028(2) 0.36036(3) 0.02717(11) Uani 1.000000 1 . . .
Co04 Co 0.00212(7) 0.25487(5) 0.44096(5) 0.02501(17) Uani 1.000000 1 . . .
Al05 Al 0.5 0.5 0.5 0.0241(4) Uani 1.000000 2 S T P
O006 O 0.4908(3) 0.59980(19) 0.5574(2) 0.0250(6) Uani 1.000000 1 . . .
O007 O 0.3940(3) 0.5467(2) 0.3769(2) 0.0270(7) Uani 1.000000 1 . . .
O008 O 0.4549(3) 0.3170(2) 0.5712(2) 0.0294(7) Uani 1.000000 1 . . .
O009 O 0.3337(3) 0.46320(19) 0.5079(2) 0.0270(7) Uani 1.000000 1 . . .
O00A O 0.3359(3) 0.2618(2) 0.3753(3) 0.0320(7) Uani 1.000000 1 . . .
O00B O 0.7804(3) 0.3920(2) 0.5630(3) 0.0304(7) Uani 1.000000 1 . . .
O00C O 0.2391(3) 0.4085(2) 0.3320(2) 0.0301(7) Uani 1.000000 1 . . .
O00D O 0.1810(3) 0.3185(2) 0.4814(2) 0.0290(7) Uani 1.000000 1 . . .
O00E O 0.0990(3) 0.1552(2) 0.4247(3) 0.0323(7) Uani 1.000000 1 . . .
O00F O 0.0435(3) 0.4851(2) 0.3923(3) 0.0352(8) Uani 1.000000 1 . . .
O00G O -0.0952(3) 0.3610(2) 0.4327(3) 0.0346(8) Uani 1.000000 1 . . .
H00a H -0.139(4) 0.3608(11) 0.474(3) 0.0518(11) Uiso 1.000000 1 GR . .
H00b H -0.0379(3) 0.3976(5) 0.454(4) 0.0518(11) Uiso 1.000000 1 GR . .
O00H O 0.6547(3) 0.2534(2) 0.5010(3) 0.0370(8) Uani 1.000000 1 . . .
O00I O -0.1807(3) 0.1941(2) 0.4017(3) 0.0346(8) Uani 1.000000 1 . . .
H00c H -0.222(2) 0.199(3) 0.3386(7) 0.0519(12) Uiso 1.000000 1 GR . .
H00d H -0.232(2) 0.2157(18) 0.430(3) 0.0519(12) Uiso 1.000000 1 GR . .
O00J O 0.7087(3) 0.2965(2) 0.6975(3) 0.0348(8) Uani 1.000000 1 . . .
O00K O 0.1788(4) 0.0887(2) 0.3197(3) 0.0385(8) Uani 1.000000 1 . . .
O00L O 0.1244(3) 0.5455(2) 0.2401(3) 0.0359(8) Uani 1.000000 1 . . .
N00M N -0.0041(4) 0.2651(3) 0.2885(3) 0.0274(8) Uani 1.000000 1 . . .
N00N N 0.0157(4) 0.2584(2) 0.0957(3) 0.0276(8) Uani 1.000000 1 . . .
C00Q C -0.0409(5) 0.3195(3) 0.1264(4) 0.0281(10) Uani 1.000000 1 . . .
H00Q H -0.0741(5) 0.3620(3) 0.0813(4) 0.0338(11) Uiso 1.000000 1 R . .
C00R C 0.0574(4) 0.2044(3) 0.2603(3) 0.0270(9) Uani 1.000000 1 . . .
C00S C 0.0656(4) 0.2012(3) 0.1637(3) 0.0285(10) Uani 1.000000 1 . . .
H00S H 0.1077(4) 0.1574(3) 0.1450(3) 0.0342(11) Uiso 1.000000 1 R . .
C00U C 0.1169(5) 0.1442(3) 0.3415(3) 0.0297(10) Uani 1.000000 1 . . .
C00W C -0.0524(5) 0.3223(3) 0.2217(4) 0.0292(10) Uani 1.000000 1 . . .
H00W H -0.0954(5) 0.3659(3) 0.2400(4) 0.0351(12) Uiso 1.000000 1 R . .


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
Mo01 O006 2.278(3) 3_666 y
Mo01 O007 2.284(3) 3_666 y
Mo01 O008 1.934(3) . y
Mo01 O00B 1.916(3) . y
Mo01 O00H 1.705(4) . y
Mo01 O00J 1.701(3) . y
Mo02 O006 2.285(3) 3_666 y
Mo02 O008 1.920(3) . y
Mo02 O009 2.265(3) . y
Mo02 O00A 1.698(3) . y
Mo02 O00C 1.923(3) . y
Mo02 O00D 1.733(3) . y
Mo03 O007 2.277(3) . y
Mo03 O009 2.306(3) . y
Mo03 O00B 1.950(4) 3_666 y
Mo03 O00C 1.925(4) . y
Mo03 O00F 1.722(3) . y
Mo03 O00L 1.700(3) . y
Co04 O00D 2.095(3) . y
Co04 O00E 2.038(4) . y
Co04 O00G 2.068(4) . y
Co04 O00I 2.107(3) . y
Co04 N00M 2.122(4) . y
Co04 N00N 2.137(4) 4_566 y
Al05 O006 1.898(3) . y
Al05 O006 1.898(3) 3_666 y
Al05 O007 1.894(3) . y
Al05 O007 1.894(3) 3_666 y
Al05 O009 1.911(3) . y
Al05 O009 1.911(3) 3_666 y
O00E C00U 1.256(6) . ?
O00G H00a 0.8547 . ?
O00G H00b 0.8535 . ?
O00I H00c 0.8521 . ?
O00I H00d 0.8525 . ?
O00K C00U 1.246(6) . ?
N00M C00R 1.351(6) . ?
N00M C00W 1.331(6) . ?
N00N C00Q 1.342(6) . ?
N00N C00S 1.343(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00W 1.381(7) . ?
C00R C00S 1.386(6) . ?
C00R C00U 1.506(7) . ?
C00S H00S 0.9500 . ?
C00W H00W 0.9500 . ?

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
O007 Mo01 O006 68.22(11) 3_666 3_666 y
O008 Mo01 O006 72.49(12) . 3_666 y
O008 Mo01 O007 81.98(13) . 3_666 y
O00B Mo01 O006 83.95(12) . 3_666 y
O00B Mo01 O007 72.52(13) . 3_666 y
O00B Mo01 O008 150.34(14) . . y
O00H Mo01 O006 92.87(15) . 3_666 y
O00H Mo01 O007 158.78(15) . 3_666 y
O00H Mo01 O008 102.04(16) . . y
O00H Mo01 O00B 96.78(16) . . y
O00J Mo01 O006 159.83(15) . 3_666 y
O00J Mo01 O007 94.06(15) . 3_666 y
O00J Mo01 O008 96.29(15) . . y
O00J Mo01 O00B 100.30(15) . . y
O00J Mo01 O00H 106.05(18) . . y
O008 Mo02 O006 72.55(12) . 3_666 y
O009 Mo02 O006 68.69(11) . 3_666 y
O009 Mo02 O008 83.96(13) . . y
O00A Mo02 O006 94.35(14) . 3_666 y
O00A Mo02 O008 100.15(16) . . y
O00A Mo02 O009 160.68(14) . . y
O00C Mo02 O006 82.01(12) . 3_666 y
O00C Mo02 O008 150.69(15) . . y
O00C Mo02 O009 73.21(13) . . y
O00C Mo02 O00A 95.98(16) . . y
O00D Mo02 O006 159.29(14) . 3_666 y
O00D Mo02 O008 98.03(15) . . y
O00D Mo02 O009 92.36(14) . . y
O00D Mo02 O00A 105.61(16) . . y
O00D Mo02 O00C 100.98(14) . . y
O009 Mo03 O007 68.10(11) . . y
O00B Mo03 O007 72.11(12) 3_666 . y
O00B Mo03 O009 81.25(13) 3_666 . y
O00C Mo03 O007 84.00(13) . . y
O00C Mo03 O009 72.22(12) . . y
O00C Mo03 O00B 149.50(13) . 3_666 y
O00F Mo03 O007 160.25(15) . . y
O00F Mo03 O009 94.84(14) . . y
O00F Mo03 O00B 96.23(16) . 3_666 y
O00F Mo03 O00C 100.67(16) . . y
O00L Mo03 O007 91.19(14) . . y
O00L Mo03 O009 157.74(14) . . y
O00L Mo03 O00B 100.66(16) . 3_666 y
O00L Mo03 O00C 98.46(16) . . y
O00L Mo03 O00F 106.90(17) . . y
O00E Co04 O00D 90.90(14) . . y
O00G Co04 O00D 87.34(14) . . y
O00G Co04 O00E 169.99(14) . . y
O00I Co04 O00D 178.14(14) . . y
O00I Co04 O00E 90.93(14) . . y
O00I Co04 O00G 90.91(14) . . y
N00M Co04 O00D 87.32(14) . . y
N00M Co04 O00E 78.74(15) . . y
N00M Co04 O00G 91.34(15) . . y
N00M Co04 O00I 93.36(14) . . y
N00N Co04 O00D 91.71(14) 4_566 . y
N00N Co04 O00E 99.10(15) 4_566 . y
N00N Co04 O00G 90.80(15) 4_566 . y
N00N Co04 O00I 87.68(14) 4_566 . y
N00N Co04 N00M 177.61(15) 4_566 . y
O006 Al05 O006 180.0 3_666 . y
O007 Al05 O006 84.85(14) . . y
O007 Al05 O006 84.85(14) 3_666 3_666 y
O007 Al05 O006 95.15(14) . 3_666 y
O007 Al05 O006 95.15(14) 3_666 . y
O007 Al05 O007 180.0 3_666 . y
O009 Al05 O006 95.26(13) 3_666 3_666 y
O009 Al05 O006 95.26(13) . . y
O009 Al05 O006 84.74(13) 3_666 . y
O009 Al05 O006 84.74(13) . 3_666 y
O009 Al05 O007 95.22(13) 3_666 . y
O009 Al05 O007 95.22(13) . 3_666 y
O009 Al05 O007 84.78(13) 3_666 3_666 y
O009 Al05 O007 84.78(13) . . y
O009 Al05 O009 180.0 . 3_666 y
Mo02 O006 Mo01 92.38(11) 3_666 3_666 ?
Al05 O006 Mo01 103.53(13) . 3_666 ?
Al05 O006 Mo02 103.12(13) . 3_666 ?
Mo03 O007 Mo01 92.62(11) . 3_666 ?
Al05 O007 Mo01 103.39(14) . 3_666 ?
Al05 O007 Mo03 104.35(14) . . ?
Mo02 O008 Mo01 117.38(16) . . ?
Mo03 O009 Mo02 92.02(12) . . ?
Al05 O009 Mo02 103.44(14) 3_666 . ?
Al05 O009 Mo03 102.74(13) 3_666 . ?
Mo03 O00B Mo01 117.08(16) 3_666 . ?
Mo03 O00C Mo02 117.42(16) . . ?
Co04 O00D Mo02 143.48(19) . . ?
C00U O00E Co04 117.7(3) . . ?
H00a O00G Co04 109.5 . . ?
H00b O00G Co04 109.6 . . ?
H00b O00G H00a 104.3 . . ?
H00c O00I Co04 109.3 . . ?
H00d O00I Co04 109.7 . . ?
H00d O00I H00c 104.4 . . ?
C00R N00M Co04 112.0(3) . . ?
C00W N00M Co04 130.1(3) . . ?
C00W N00M C00R 117.9(4) . . ?
C00Q N00N Co04 121.4(3) . 4_565 ?
C00S N00N Co04 121.4(3) . 4_565 ?
C00S N00N C00Q 116.7(4) . . ?
H00Q C00Q N00N 119.0(3) . . ?
C00W C00Q N00N 122.0(4) . . ?
C00W C00Q H00Q 119.0(3) . . ?
C00S C00R N00M 120.5(5) . . ?
C00U C00R N00M 115.1(4) . . ?
C00U C00R C00S 124.4(4) . . ?
C00R C00S N00N 121.8(4) . . ?
H00S C00S N00N 119.1(3) . . ?
H00S C00S C00R 119.1(3) . . ?
O00K C00U O00E 126.5(5) . . ?
C00R C00U O00E 116.4(4) . . ?
C00R C00U O00K 117.1(4) . . ?
C00Q C00W N00M 121.1(4) . . ?
H00W C00W N00M 119.4(3) . . ?
H00W C00W C00Q 119.4(3) . . ?

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
Co04 O00E C00U O00K 176.6(3) . . . . ?
Co04 O00E C00U C00R -3.2(3) . . . . ?
Co04 N00M C00R C00S -179.0(3) . . . . ?
Co04 N00M C00R C00U -0.5(3) . . . . ?
Co04 N00M C00W C00Q 176.8(4) . . . . ?
Co04 N00N C00Q C00W 169.1(4) 4_565 . . . ?
Co04 N00N C00S C00R -170.6(3) 4_565 . . . ?
O00E C00U C00R N00M 2.5(5) . . . . ?
O00E C00U C00R C00S -179.2(4) . . . . ?
O00K C00U C00R N00M -177.4(5) . . . . ?
O00K C00U C00R C00S 1.0(6) . . . . ?
N00M C00R C00S N00N 1.3(5) . . . . ?
N00M C00W C00Q N00N 1.8(6) . . . . ?
N00N C00S C00R C00U -177.0(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 299 electrons were 
found in a volume of 873Å³ in 1 void per unit cell. 
This is consistent with the presence of 5[CH4O], 20[H2O] per Formula Unit 
which account for 290 electrons per unit cell.
;
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 -0.254 -0.634 0.965 872.9 299.4 '5 MeOH,20 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
