# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1771_mss
_database_code_depnum_ccdc_archive 'CCDC 2521922'
loop_
_audit_author_name
_audit_author_address
'Shanshan Mao'
;Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic University
China
;
_audit_update_record             
;
2026-01-12 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        HIAM-204
_chemical_formula_moiety         'C24 H15 Ca O5, [+ solvents]'
_chemical_formula_sum            'C24 H15 Ca O5'
_chemical_formula_weight         423.44
_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'
Ca Ca 0.3641 1.2855 '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           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.598(6)
_cell_length_b                   6.9255(15)
_cell_length_c                   16.482(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2465.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      66.957
_cell_measurement_theta_min      2.681
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1237 before and 0.0817 after correction.
The Ratio of minimum to maximum transmission is 0.4993.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4659
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.482
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1310
_reflns_number_total             2270
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      0.997
_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)+(0.1317P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C9(H9), C13(H13)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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
Ca1 Ca 0.22933(6) 0.63705(19) 1.000000 0.0452(5) Uani 1 2 d S T P . .
O1 O 0.34494(19) 0.1957(6) 0.8932(2) 0.0698(12) Uani 1 1 d . . . . .
O2 O 0.27849(16) 0.4312(5) 0.9089(2) 0.0551(9) Uani 1 1 d . . . . .
O3 O 0.3299(2) 0.8191(8) 1.000000 0.0776(18) Uani 1 2 d S T P . .
C1 C 0.3224(2) 0.3508(7) 0.8700(3) 0.0504(12) Uani 1 1 d . . . . .
C2 C 0.3452(2) 0.4461(7) 0.7948(3) 0.0460(11) Uani 1 1 d . . . . .
C3 C 0.3904(3) 0.3568(8) 0.7483(3) 0.0605(14) Uani 1 1 d . . . . .
H3 H 0.407648 0.237144 0.765186 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4103(3) 0.4429(9) 0.6771(3) 0.0631(15) Uani 1 1 d . . . . .
H4 H 0.440868 0.380071 0.645216 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3866(2) 0.6196(7) 0.6511(3) 0.0463(11) Uani 1 1 d . . . . .
C6 C 0.3403(2) 0.7077(7) 0.6967(3) 0.0520(12) Uani 1 1 d . . . . .
C7 C 0.3213(2) 0.6200(7) 0.7687(3) 0.0507(12) Uani 1 1 d . . . . .
H7 H 0.290767 0.682241 0.800944 0.061 Uiso 1 1 calc R U . . .
C8 C 0.3119(3) 0.8963(10) 0.6703(5) 0.087(2) Uani 1 1 d . . . . .
H8A H 0.344071 0.979859 0.647448 0.131 Uiso 1 1 calc R U . . .
H8B H 0.292864 0.960127 0.717134 0.131 Uiso 1 1 calc R U . . .
H8C H 0.280149 0.871537 0.629020 0.131 Uiso 1 1 calc R U . . .
C9 C 0.3900(3) 0.6304(10) 0.500000 0.0466(15) Uani 1 2 d S T P . .
H9 H 0.361265 0.526523 0.499999 0.056 Uiso 1 2 calc R U P . .
C10 C 0.4101(2) 0.7031(7) 0.5742(3) 0.0448(11) Uani 1 1 d . . . . .
C11 C 0.4548(2) 0.8510(6) 0.5748(3) 0.0410(10) Uani 1 1 d . . . . .
C12 C 0.4765(3) 0.9256(9) 0.500000 0.0407(14) Uani 1 2 d S T P . .
C13 C 0.4782(2) 0.9288(7) 0.6489(3) 0.0447(10) Uani 1 1 d . . . . .
H13 H 0.463101 0.880631 0.699066 0.054 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
Ca1 Ca1 3.5761(10) 3_547 ?
Ca1 Ca1 3.5760(10) 3_557 ?
Ca1 O1 2.416(4) 8_665 ?
Ca1 O1 2.416(4) 3_557 ?
Ca1 O2 2.327(3) . ?
Ca1 O2 2.537(4) 3_557 ?
Ca1 O2 2.537(4) 8_665 ?
Ca1 O2 2.327(3) 6_557 ?
Ca1 O3 2.511(6) . ?
Ca1 O3 2.547(6) 3_547 ?
Ca1 C1 2.834(5) 8_665 ?
Ca1 C1 2.834(5) 3_557 ?
O1 C1 1.240(6) . ?
O2 C1 1.272(6) . ?
C1 C2 1.488(7) . ?
C2 C3 1.387(7) . ?
C2 C7 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(7) . ?
C5 C6 1.392(7) . ?
C5 C10 1.484(6) . ?
C6 C7 1.395(7) . ?
C6 C8 1.507(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) 6_556 ?
C9 C10 1.391(6) . ?
C10 C11 1.409(6) . ?
C11 C12 1.416(5) . ?
C11 C13 1.426(6) . ?
C12 C12 1.447(12) 5_676 ?
C13 C13 1.363(10) 2_675 ?
C13 H13 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
Ca1 Ca1 Ca1 151.08(8) 3_557 3_547 ?
O1 Ca1 Ca1 90.18(10) 8_665 3_557 ?
O1 Ca1 Ca1 109.17(11) 3_557 3_547 ?
O1 Ca1 Ca1 90.18(10) 3_557 3_557 ?
O1 Ca1 Ca1 109.17(11) 8_665 3_547 ?
O1 Ca1 O1 93.6(2) 8_665 3_557 ?
O1 Ca1 O2 104.62(15) 8_665 3_557 ?
O1 Ca1 O2 104.62(15) 3_557 8_665 ?
O1 Ca1 O2 52.36(12) 8_665 8_665 ?
O1 Ca1 O2 52.36(12) 3_557 3_557 ?
O1 Ca1 O3 79.16(13) 8_665 3_547 ?
O1 Ca1 O3 119.33(12) 8_665 . ?
O1 Ca1 O3 119.33(12) 3_557 . ?
O1 Ca1 O3 79.16(13) 3_557 3_547 ?
O1 Ca1 C1 101.65(16) 8_665 3_557 ?
O1 Ca1 C1 25.79(14) 8_665 8_665 ?
O1 Ca1 C1 101.65(16) 3_557 8_665 ?
O1 Ca1 C1 25.79(14) 3_557 3_557 ?
O2 Ca1 Ca1 40.44(7) 3_557 3_557 ?
O2 Ca1 Ca1 142.59(8) 3_557 3_547 ?
O2 Ca1 Ca1 118.63(10) . 3_557 ?
O2 Ca1 Ca1 142.59(8) 8_665 3_547 ?
O2 Ca1 Ca1 45.01(9) . 3_547 ?
O2 Ca1 Ca1 118.63(10) 6_557 3_557 ?
O2 Ca1 Ca1 40.44(7) 8_665 3_557 ?
O2 Ca1 Ca1 45.01(9) 6_557 3_547 ?
O2 Ca1 O1 86.29(15) 6_557 3_557 ?
O2 Ca1 O1 151.19(14) . 3_557 ?
O2 Ca1 O1 151.19(14) 6_557 8_665 ?
O2 Ca1 O1 86.29(15) . 8_665 ?
O2 Ca1 O2 154.75(10) . 3_557 ?
O2 Ca1 O2 98.05(13) . 8_665 ?
O2 Ca1 O2 80.41(18) 6_557 . ?
O2 Ca1 O2 98.05(13) 6_557 3_557 ?
O2 Ca1 O2 154.75(10) 6_557 8_665 ?
O2 Ca1 O2 72.61(16) 3_557 8_665 ?
O2 Ca1 O3 85.00(14) . . ?
O2 Ca1 O3 131.38(11) 8_665 3_547 ?
O2 Ca1 O3 131.38(11) 3_557 3_547 ?
O2 Ca1 O3 72.52(13) . 3_547 ?
O2 Ca1 O3 72.52(13) 6_557 3_547 ?
O2 Ca1 O3 85.00(14) 6_557 . ?
O2 Ca1 C1 90.12(13) 3_557 8_665 ?
O2 Ca1 C1 90.12(13) 8_665 3_557 ?
O2 Ca1 C1 26.68(12) 8_665 8_665 ?
O2 Ca1 C1 90.66(13) . 8_665 ?
O2 Ca1 C1 171.06(14) 6_557 8_665 ?
O2 Ca1 C1 26.68(12) 3_557 3_557 ?
O2 Ca1 C1 90.66(13) 6_557 3_557 ?
O2 Ca1 C1 171.06(14) . 3_557 ?
O3 Ca1 Ca1 164.31(14) 3_547 3_557 ?
O3 Ca1 Ca1 105.67(14) . 3_547 ?
O3 Ca1 Ca1 44.61(12) 3_547 3_547 ?
O3 Ca1 Ca1 45.41(13) . 3_557 ?
O3 Ca1 O2 69.79(13) . 8_665 ?
O3 Ca1 O2 69.79(13) . 3_557 ?
O3 Ca1 O3 150.28(19) . 3_547 ?
O3 Ca1 C1 94.50(14) . 8_665 ?
O3 Ca1 C1 94.50(14) . 3_557 ?
O3 Ca1 C1 104.71(14) 3_547 8_665 ?
O3 Ca1 C1 104.71(14) 3_547 3_557 ?
C1 Ca1 Ca1 65.95(11) 8_665 3_557 ?
C1 Ca1 Ca1 65.95(11) 3_557 3_557 ?
C1 Ca1 Ca1 127.17(10) 8_665 3_547 ?
C1 Ca1 Ca1 127.17(10) 3_557 3_547 ?
C1 Ca1 C1 98.3(2) 3_557 8_665 ?
C1 O1 Ca1 96.3(3) . 3_547 ?
Ca1 O2 Ca1 94.55(11) . 3_547 ?
C1 O2 Ca1 89.8(3) . 3_547 ?
C1 O2 Ca1 158.9(3) . . ?
Ca1 O3 Ca1 89.98(17) . 3_557 ?
O1 C1 Ca1 58.0(3) . 3_547 ?
O1 C1 O2 121.1(4) . . ?
O1 C1 C2 120.7(5) . . ?
O2 C1 Ca1 63.5(3) . 3_547 ?
O2 C1 C2 118.2(4) . . ?
C2 C1 Ca1 172.8(3) . 3_547 ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 121.5(4) . . ?
C7 C2 C3 118.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C10 118.6(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 C10 122.4(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C8 121.1(5) . . ?
C7 C6 C8 120.2(5) . . ?
C2 C7 C6 122.4(5) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9 118.5 . . ?
C10 C9 H9 118.5 6_556 . ?
C10 C9 C10 123.0(6) 6_556 . ?
C9 C10 C5 120.3(4) . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 C5 120.8(4) . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 C13 121.6(4) . . ?
C12 C11 C13 119.4(4) . . ?
C11 C12 C11 121.1(5) . 6_556 ?
C11 C12 C12 119.4(3) . 5_676 ?
C11 C12 C12 119.4(3) 6_556 5_676 ?
C11 C13 H13 119.4 . . ?
C13 C13 C11 121.2(3) 2_675 . ?
C13 C13 H13 119.4 2_675 . ?

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
Ca1 O1 C1 O2 7.2(5) 3_547 . . . ?
Ca1 O1 C1 C2 -171.7(4) 3_547 . . . ?
Ca1 O2 C1 Ca1 102.1(9) . . . 3_547 ?
Ca1 O2 C1 O1 -6.8(5) 3_547 . . . ?
Ca1 O2 C1 O1 95.4(10) . . . . ?
Ca1 O2 C1 C2 172.1(4) 3_547 . . . ?
Ca1 O2 C1 C2 -85.7(10) . . . . ?
O1 C1 C2 C3 2.8(8) . . . . ?
O1 C1 C2 C7 -179.1(5) . . . . ?
O2 C1 C2 C3 -176.2(5) . . . . ?
O2 C1 C2 C7 2.0(7) . . . . ?
C1 C2 C3 C4 178.1(5) . . . . ?
C1 C2 C7 C6 -177.3(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C3 C2 C7 C6 0.9(8) . . . . ?
C3 C4 C5 C6 -2.2(9) . . . . ?
C3 C4 C5 C10 -179.9(5) . . . . ?
C4 C5 C6 C7 2.9(8) . . . . ?
C4 C5 C6 C8 -178.4(6) . . . . ?
C4 C5 C10 C9 76.7(7) . . . . ?
C4 C5 C10 C11 -100.6(6) . . . . ?
C5 C6 C7 C2 -2.3(8) . . . . ?
C5 C10 C11 C12 179.4(5) . . . . ?
C5 C10 C11 C13 -1.4(7) . . . . ?
C6 C5 C10 C9 -100.9(6) . . . . ?
C6 C5 C10 C11 81.8(6) . . . . ?
C7 C2 C3 C4 -0.2(8) . . . . ?
C8 C6 C7 C2 179.0(6) . . . . ?
C9 C10 C11 C12 2.1(8) . . . . ?
C9 C10 C11 C13 -178.7(5) . . . . ?
C10 C5 C6 C7 -179.5(5) . . . . ?
C10 C5 C6 C8 -0.8(8) . . . . ?
C10 C9 C10 C5 179.7(4) 6_556 . . . ?
C10 C9 C10 C11 -2.9(10) 6_556 . . . ?
C10 C11 C12 C11 -1.4(9) . . . 6_556 ?
C10 C11 C12 C12 -178.5(6) . . . 5_676 ?
C10 C11 C13 C13 179.6(5) . . . 2_675 ?
C12 C11 C13 C13 -1.2(8) . . . 2_675 ?
C13 C11 C12 C11 179.4(4) . . . 6_556 ?
C13 C11 C12 C12 2.3(10) . . . 5_676 ?

_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 -0.351 0.000 247.7 56.5 '4 ?'
2 0.250 0.123 0.500 104.0 0.0 ?
3 0.500 0.139 0.000 247.7 53.4 '4 ?'
4 0.750 -0.464 0.500 104.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
