# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_hn697_224_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2310415'
loop_
_audit_author_name
_audit_author_address
'Akshai Kumar Alape Seetharam'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-07-31 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_hn697_224_3_0m_a    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This error arises due to the weak diffraction of the crystal owing to its very small size. The error remained even when the crystal data was collected up to 0.78 \%A resolution. Multiple acquisition attempts were made, but crystal diffracted weakly. Multiple attempts to grow good quality crystals were also unsuccessful.
;
# Added during the CSD deposition process: Thursday 31 July 2025 03:04 PM
# end Validation Reply Form

_audit_creation_date             2025-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            (Ph2NNN)CrCl3
_chemical_name_systematic        (Ph2NNN)CrCl3
_chemical_formula_moiety         'C19 H15 Cl3 Cr N3, 1[H2O]'
_chemical_formula_sum            'C19 H17 Cl3 Cr N3 O'
_chemical_formula_weight         461.70
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.800(6)
_cell_length_b                   8.357(3)
_cell_length_c                   16.344(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.866(10)
_cell_angle_gamma                90
_cell_volume                     2095.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.61
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.8712.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24605
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        18.753
_diffrn_reflns_theta_max         18.753
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1228
_reflns_number_total             1615
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1615
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.143
_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)+19.0173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1337
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_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
Cr1 Cr 0.47677(11) 0.7610(3) 0.68088(11) 0.0380(7) Uani 1 1 d . . . . .
Cl1 Cl 0.56838(19) 0.7718(5) 0.81202(18) 0.0597(11) Uani 1 1 d . . . . .
Cl2 Cl 0.4643(2) 0.4862(4) 0.6862(2) 0.0555(11) Uani 1 1 d . . . . .
Cl3 Cl 0.4811(2) 1.0342(4) 0.6596(2) 0.0543(11) Uani 1 1 d . . . . .
N1 N 0.5634(5) 0.7338(11) 0.6025(5) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.3966(5) 0.7463(11) 0.5666(5) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.3526(5) 0.7868(11) 0.7058(6) 0.039(3) Uani 1 1 d . . . . .
C1 C 0.6572(7) 0.7424(15) 0.6264(6) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.7013(7) 0.6375(15) 0.6880(7) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.670777 0.565526 0.713502 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7915(8) 0.6420(16) 0.7108(7) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.821778 0.567441 0.749076 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8370(8) 0.7548(17) 0.6778(8) 0.056(4) Uani 1 1 d . . . . .
H4 H 0.897460 0.759485 0.694955 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7922(8) 0.8599(17) 0.6195(8) 0.057(4) Uani 1 1 d . . . . .
H5 H 0.823066 0.937018 0.597570 0.069 Uiso 1 1 calc R U . . .
C6 C 0.7024(7) 0.8554(16) 0.5919(7) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.673102 0.926621 0.551130 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4309(7) 0.7255(14) 0.5009(7) 0.031(3) Uani 1 1 d . . . . .
C8 C 0.3767(7) 0.7100(14) 0.4206(7) 0.043(3) Uani 1 1 d . . . . .
H8 H 0.400526 0.696104 0.374319 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2868(7) 0.7155(16) 0.4098(7) 0.051(4) Uani 1 1 d . . . . .
H9 H 0.249488 0.702723 0.356818 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2547(7) 0.7405(15) 0.4799(7) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.194775 0.748472 0.473891 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3107(7) 0.7541(14) 0.5602(7) 0.031(3) Uani 1 1 d . . . . .
C12 C 0.5268(7) 0.7255(14) 0.5227(7) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.558922 0.719899 0.482000 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3325(8) 0.8116(14) 0.7845(7) 0.040(3) Uani 1 1 d . . . . .
C14 C 0.3809(8) 0.9203(15) 0.8420(7) 0.052(4) Uani 1 1 d . . . . .
H14 H 0.425854 0.976769 0.827445 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3640(9) 0.9458(17) 0.9185(8) 0.065(4) Uani 1 1 d . . . . .
H15 H 0.396975 1.018760 0.955874 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2971(10) 0.8619(19) 0.9402(9) 0.075(5) Uani 1 1 d . . . . .
H16 H 0.285712 0.876642 0.992936 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2471(9) 0.756(2) 0.8836(8) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.200568 0.702751 0.896985 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2667(8) 0.7317(17) 0.8086(8) 0.060(4) Uani 1 1 d . . . . .
H18 H 0.234179 0.657385 0.771737 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2892(8) 0.7774(14) 0.6401(7) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.231543 0.785287 0.644051 0.052 Uiso 1 1 calc R U . . .


_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
Cr1 Cl1 2.283(3) . ?
Cr1 Cl2 2.308(4) . ?
Cr1 Cl3 2.313(4) . ?
Cr1 N1 2.099(8) . ?
Cr1 N2 1.994(8) . ?
Cr1 N3 2.108(9) . ?
N1 C1 1.441(12) . ?
N1 C12 1.296(12) . ?
N2 C7 1.325(12) . ?
N2 C11 1.338(12) . ?
N3 C13 1.412(13) . ?
N3 C19 1.283(12) . ?
C1 C2 1.390(14) . ?
C1 C6 1.383(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.362(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(13) . ?
C7 C12 1.470(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.400(14) . ?
C11 C19 1.440(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(15) . ?
C13 C18 1.371(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.350(16) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
Cl1 Cr1 Cl2 92.55(15) . . ?
Cl1 Cr1 Cl3 93.87(15) . . ?
Cl2 Cr1 Cl3 173.49(15) . . ?
N1 Cr1 Cl1 102.6(3) . . ?
N1 Cr1 Cl2 89.4(3) . . ?
N1 Cr1 Cl3 88.2(3) . . ?
N1 Cr1 N3 154.4(3) . . ?
N2 Cr1 Cl1 178.7(3) . . ?
N2 Cr1 Cl2 86.2(3) . . ?
N2 Cr1 Cl3 87.4(3) . . ?
N2 Cr1 N1 77.4(4) . . ?
N2 Cr1 N3 77.0(4) . . ?
N3 Cr1 Cl1 103.0(3) . . ?
N3 Cr1 Cl2 90.2(3) . . ?
N3 Cr1 Cl3 89.5(3) . . ?
C1 N1 Cr1 127.5(7) . . ?
C12 N1 Cr1 114.9(7) . . ?
C12 N1 C1 117.2(9) . . ?
C7 N2 Cr1 118.4(7) . . ?
C7 N2 C11 123.2(9) . . ?
C11 N2 Cr1 118.3(7) . . ?
C13 N3 Cr1 127.8(7) . . ?
C19 N3 Cr1 114.2(8) . . ?
C19 N3 C13 118.0(10) . . ?
C2 C1 N1 118.0(10) . . ?
C6 C1 N1 121.5(10) . . ?
C6 C1 C2 120.5(10) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(12) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(13) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(12) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(13) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.4(12) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N2 C7 C8 119.8(10) . . ?
N2 C7 C12 113.7(9) . . ?
C8 C7 C12 126.5(11) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(11) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(10) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.1(10) . . ?
C11 C10 H10 119.5 . . ?
N2 C11 C10 118.1(10) . . ?
N2 C11 C19 113.1(10) . . ?
C10 C11 C19 128.9(10) . . ?
N1 C12 C7 115.4(10) . . ?
N1 C12 H12 122.3 . . ?
C7 C12 H12 122.3 . . ?
C14 C13 N3 120.2(11) . . ?
C18 C13 N3 122.8(12) . . ?
C18 C13 C14 117.0(12) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(13) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(14) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(14) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(14) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 H18 118.6 . . ?
C17 C18 C13 122.9(14) . . ?
C17 C18 H18 118.6 . . ?
N3 C19 C11 117.4(10) . . ?
N3 C19 H19 121.3 . . ?
C11 C19 H19 121.3 . . ?

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
Cr1 N1 C1 C2 57.9(14) . . . . ?
Cr1 N1 C1 C6 -119.5(10) . . . . ?
Cr1 N1 C12 C7 -4.0(14) . . . . ?
Cr1 N2 C7 C8 178.1(9) . . . . ?
Cr1 N2 C7 C12 -3.4(13) . . . . ?
Cr1 N2 C11 C10 -178.8(9) . . . . ?
Cr1 N2 C11 C19 1.8(14) . . . . ?
Cr1 N3 C13 C14 43.3(15) . . . . ?
Cr1 N3 C13 C18 -136.1(10) . . . . ?
Cr1 N3 C19 C11 -1.1(14) . . . . ?
N1 C1 C2 C3 178.9(10) . . . . ?
N1 C1 C6 C5 178.1(10) . . . . ?
N2 C7 C8 C9 -0.4(18) . . . . ?
N2 C7 C12 N1 4.9(16) . . . . ?
N2 C11 C19 N3 -0.3(17) . . . . ?
N3 C13 C14 C15 -179.3(11) . . . . ?
N3 C13 C18 C17 -179.5(12) . . . . ?
C1 N1 C12 C7 -176.9(10) . . . . ?
C1 C2 C3 C4 4.4(18) . . . . ?
C2 C1 C6 C5 0.8(17) . . . . ?
C2 C3 C4 C5 -2.3(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 1.4(19) . . . . ?
C6 C1 C2 C3 -3.6(17) . . . . ?
C7 N2 C11 C10 -0.5(18) . . . . ?
C7 N2 C11 C19 -179.9(11) . . . . ?
C7 C8 C9 C10 1.6(19) . . . . ?
C8 C7 C12 N1 -176.8(12) . . . . ?
C8 C9 C10 C11 -2.3(19) . . . . ?
C9 C10 C11 N2 1.7(19) . . . . ?
C9 C10 C11 C19 -178.9(13) . . . . ?
C10 C11 C19 N3 -179.8(12) . . . . ?
C11 N2 C7 C8 -0.2(18) . . . . ?
C11 N2 C7 C12 178.3(11) . . . . ?
C12 N1 C1 C2 -130.2(11) . . . . ?
C12 N1 C1 C6 52.4(15) . . . . ?
C12 C7 C8 C9 -178.7(12) . . . . ?
C13 N3 C19 C11 179.2(11) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C13 C18 C17 1.0(19) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C16 C17 C18 C13 -2(2) . . . . ?
C18 C13 C14 C15 0.2(19) . . . . ?
C19 N3 C13 C14 -137.1(12) . . . . ?
C19 N3 C13 C18 43.5(17) . . . . ?

_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 0.000 0.000 0.500 151.7 29.0 '2 H2O'
2 0.500 0.500 0.000 151.7 29.0 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol + Water'
