data_1
_audit_creation_date               2023-09-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C18 H20 N4 O S'
_chemical_formula_sum              'C18 H20 N4 O S'
_chemical_formula_weight           340.44
_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' 0.0033 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'
 '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'
 'S' 'S' 0.1246 0.1234 '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             56
_space_group_name_H-M_alt          'P c c n'
_space_group_name_Hall             '-P 2ab 2ac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'

_cell_length_a                     18.512(3)
_cell_length_b                     27.014(4)
_cell_length_c                     7.4371(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3719.2(10)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      2356
_cell_measurement_temperature      296.15
_cell_measurement_theta_max        19.716
_cell_measurement_theta_min        2.515
_shelx_estimated_absorpt_T_max     0.978
_shelx_estimated_absorpt_T_min     0.955
_exptl_absorpt_coefficient_mu      0.185
_exptl_absorpt_correction_T_max    0.7456
_exptl_absorpt_correction_T_min    0.6616
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8873.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.216
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1440
_exptl_crystal_size_max            0.25
_exptl_crystal_size_mid            0.23
_exptl_crystal_size_min            0.12
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0812
_diffrn_reflns_av_unetI/netI       0.0577
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.937
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -23
_diffrn_reflns_limit_k_max         34
_diffrn_reflns_limit_k_min         -34
_diffrn_reflns_limit_l_max         9
_diffrn_reflns_limit_l_min         -9
_diffrn_reflns_number              28360
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.937
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.526
_diffrn_reflns_theta_min           2.200
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.937
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             30.0
_diffrn_source_power               1.35
_diffrn_source_voltage             45.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1934
_reflns_number_total               4014
_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 v8.34A (Bruker, 2013)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.570
_refine_diff_density_min           -0.493
_refine_diff_density_rms           0.069
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       220
_refine_ls_number_reflns           4014
_refine_ls_number_restraints       4
_refine_ls_R_factor_all            0.1512
_refine_ls_R_factor_gt             0.0757
_refine_ls_restrained_S_all        1.072
_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)+(0.1356P)²+0.5326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2167
_refine_ls_wR_factor_ref           0.2646
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C16-C15
 1.54 with sigma of 0.01
3. Rigid bond restraints
 N4, C15, N4, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
 S1 S 0.56542(6) 0.58327(4) 1.07220(15) 0.0695(4) Uani 1 1 d . . . . .
 O1 O 0.45844(18) 0.58690(9) 0.6353(4) 0.0722(8) Uani 1 1 d . . . . .
 H1 H 0.4819 0.5989 0.7183 0.108 Uiso 1 1 calc R U . . .
 N1 N 0.64330(16) 0.65465(11) 1.1995(4) 0.0610(8) Uani 1 1 d . . . . .
 N2 N 0.59038(17) 0.67250(12) 0.9217(4) 0.0645(9) Uani 1 1 d . . . . .
 H2 H 0.6100 0.7013 0.9140 0.077 Uiso 1 1 calc R U . . .
 N3 N 0.54372(17) 0.65366(11) 0.7915(4) 0.0598(8) Uani 1 1 d . . . . .
 N4 N 0.3417(3) 0.63154(16) 0.0905(6) 0.1185(16) Uani 1 1 d . U . . .
 C1 C 0.64705(19) 0.61690(14) 1.3270(5) 0.0584(10) Uani 1 1 d . . . . .
 C2 C 0.6860(2) 0.61844(16) 1.4881(6) 0.0717(11) Uani 1 1 d . . . . .
 H2A H 0.7127 0.6463 1.5195 0.086 Uiso 1 1 calc R U . . .
 C3 C 0.6838(3) 0.5781(2) 1.5978(6) 0.0855(14) Uani 1 1 d . . . . .
 H3 H 0.7100 0.5783 1.7044 0.103 Uiso 1 1 calc R U . . .
 C4 C 0.6435(3) 0.53678(19) 1.5542(7) 0.0932(15) Uani 1 1 d . . . . .
 H4 H 0.6419 0.5101 1.6333 0.112 Uiso 1 1 calc R U . . .
 C5 C 0.6056(3) 0.53457(17) 1.3951(7) 0.0856(14) Uani 1 1 d . . . . .
 H5 H 0.5789 0.5066 1.3649 0.103 Uiso 1 1 calc R U . . .
 C6 C 0.6082(2) 0.57517(14) 1.2812(5) 0.0634(10) Uani 1 1 d . . . . .
 C7 C 0.6016(2) 0.64247(14) 1.0567(5) 0.0593(10) Uani 1 1 d . . . . .
 C8 C 0.5316(2) 0.68178(14) 0.6553(5) 0.0592(10) Uani 1 1 d . . . . .
 H8 H 0.5547 0.7123 0.6488 0.071 Uiso 1 1 calc R U . . .
 C9 C 0.48331(19) 0.66747(12) 0.5123(5) 0.0538(9) Uani 1 1 d . . . . .
 C10 C 0.44817(19) 0.62178(13) 0.5060(5) 0.0546(9) Uani 1 1 d . . . . .
 C11 C 0.4022(2) 0.61020(15) 0.3679(5) 0.0648(10) Uani 1 1 d . . . . .
 H11 H 0.3794 0.5795 0.3681 0.078 Uiso 1 1 calc R U . . .
 C12 C 0.3885(3) 0.64292(15) 0.2269(6) 0.0751(12) Uani 1 1 d . . . . .
 C13 C 0.4243(3) 0.68937(16) 0.2329(6) 0.0754(12) Uani 1 1 d . . . . .
 H13 H 0.4169 0.7125 0.1420 0.090 Uiso 1 1 calc R U . . .
 C14 C 0.4693(2) 0.70001(15) 0.3716(6) 0.0679(11) Uani 1 1 d . . . . .
 H14 H 0.4921 0.7307 0.3726 0.081 Uiso 1 1 calc R U . . .
 C15 C 0.3482(3) 0.6633(2) -0.1082(8) 0.1162(19) Uani 1 1 d D U . . .
 H15A H 0.3940 0.6803 -0.1237 0.139 Uiso 1 1 calc R U . . .
 H15B H 0.3368 0.6435 -0.2130 0.139 Uiso 1 1 calc R U . . .
 C16 C 0.2911(4) 0.6950(4) -0.0539(11) 0.207(5) Uani 1 1 d D . . . .
 H16A H 0.2777 0.7161 -0.1523 0.310 Uiso 1 1 calc R U . . .
 H16B H 0.3067 0.7150 0.0457 0.310 Uiso 1 1 calc R U . . .
 H16C H 0.2502 0.6755 -0.0184 0.310 Uiso 1 1 calc R U . . .
 C17 C 0.3003(3) 0.58551(19) 0.0877(6) 0.0891(13) Uani 1 1 d . U . . .
 H17A H 0.2556 0.5908 0.0220 0.107 Uiso 1 1 calc R U . . .
 H17B H 0.2879 0.5763 0.2099 0.107 Uiso 1 1 calc R U . . .
 C18 C 0.3408(3) 0.5450(2) 0.0033(7) 0.1070(17) Uani 1 1 d . . . . .
 H18A H 0.3515 0.5534 -0.1192 0.160 Uiso 1 1 calc R U . . .
 H18B H 0.3123 0.5153 0.0061 0.160 Uiso 1 1 calc R U . . .
 H18C H 0.3850 0.5397 0.0678 0.160 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
 S1 C6 1.758(4) . ?
 S1 C7 1.738(4) . ?
 O1 H1 0.8200 . ?
 O1 C10 1.360(4) . ?
 N1 C1 1.394(5) . ?
 N1 C7 1.353(5) . ?
 N2 H2 0.8600 . ?
 N2 N3 1.394(4) . ?
 N2 C7 1.307(5) . ?
 N3 C8 1.286(5) . ?
 N4 C12 1.369(5) . ?
 N4 C15 1.714(7) . ?
 N4 C17 1.461(6) . ?
 C1 C2 1.399(5) . ?
 C1 C6 1.380(5) . ?
 C2 H2A 0.9300 . ?
 C2 C3 1.363(6) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.380(7) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.377(6) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.387(6) . ?
 C8 H8 0.9300 . ?
 C8 C9 1.442(5) . ?
 C9 C10 1.396(5) . ?
 C9 C14 1.391(5) . ?
 C10 C11 1.370(5) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.394(5) . ?
 C12 C13 1.419(6) . ?
 C13 H13 0.9300 . ?
 C13 C14 1.357(5) . ?
 C14 H14 0.9300 . ?
 C15 H15A 0.9700 . ?
 C15 H15B 0.9700 . ?
 C15 C16 1.419(7) . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C18 1.468(7) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?

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
 C7 S1 C6 89.96(19) . . ?
 C10 O1 H1 109.5 . . ?
 C7 N1 C1 112.6(3) . . ?
 N3 N2 H2 123.0 . . ?
 C7 N2 H2 123.0 . . ?
 C7 N2 N3 113.9(3) . . ?
 C8 N3 N2 116.1(3) . . ?
 C12 N4 C15 118.8(4) . . ?
 C12 N4 C17 122.3(4) . . ?
 C17 N4 C15 116.8(4) . . ?
 N1 C1 C2 125.9(4) . . ?
 C6 C1 N1 113.8(3) . . ?
 C6 C1 C2 120.3(4) . . ?
 C1 C2 H2A 120.9 . . ?
 C3 C2 C1 118.2(4) . . ?
 C3 C2 H2A 120.9 . . ?
 C2 C3 H3 119.3 . . ?
 C2 C3 C4 121.5(4) . . ?
 C4 C3 H3 119.3 . . ?
 C3 C4 H4 119.6 . . ?
 C5 C4 C3 120.8(5) . . ?
 C5 C4 H4 119.6 . . ?
 C4 C5 H5 120.9 . . ?
 C4 C5 C6 118.2(4) . . ?
 C6 C5 H5 120.9 . . ?
 C1 C6 S1 110.6(3) . . ?
 C1 C6 C5 120.9(4) . . ?
 C5 C6 S1 128.5(3) . . ?
 N1 C7 S1 113.1(3) . . ?
 N2 C7 S1 124.1(3) . . ?
 N2 C7 N1 122.8(3) . . ?
 N3 C8 H8 119.0 . . ?
 N3 C8 C9 122.0(3) . . ?
 C9 C8 H8 119.0 . . ?
 C10 C9 C8 123.4(3) . . ?
 C14 C9 C8 120.1(3) . . ?
 C14 C9 C10 116.5(3) . . ?
 O1 C10 C9 121.6(3) . . ?
 O1 C10 C11 117.3(3) . . ?
 C11 C10 C9 121.1(4) . . ?
 C10 C11 H11 118.9 . . ?
 C10 C11 C12 122.1(4) . . ?
 C12 C11 H11 118.9 . . ?
 N4 C12 C11 122.0(4) . . ?
 N4 C12 C13 121.1(4) . . ?
 C11 C12 C13 116.9(4) . . ?
 C12 C13 H13 120.1 . . ?
 C14 C13 C12 119.8(4) . . ?
 C14 C13 H13 120.1 . . ?
 C9 C14 H14 118.2 . . ?
 C13 C14 C9 123.5(4) . . ?
 C13 C14 H14 118.2 . . ?
 N4 C15 H15A 113.6 . . ?
 N4 C15 H15B 113.6 . . ?
 H15A C15 H15B 110.9 . . ?
 C16 C15 N4 90.3(6) . . ?
 C16 C15 H15A 113.6 . . ?
 C16 C15 H15B 113.6 . . ?
 C15 C16 H16A 109.5 . . ?
 C15 C16 H16B 109.5 . . ?
 C15 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 N4 C17 H17A 109.2 . . ?
 N4 C17 H17B 109.2 . . ?
 N4 C17 C18 111.9(5) . . ?
 H17A C17 H17B 107.9 . . ?
 C18 C17 H17A 109.2 . . ?
 C18 C17 H17B 109.2 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?

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
 O1 C10 C11 C12 -179.1(4) . . . . ?
 N1 C1 C2 C3 -180.0(4) . . . . ?
 N1 C1 C6 S1 -0.1(4) . . . . ?
 N1 C1 C6 C5 -179.0(4) . . . . ?
 N2 N3 C8 C9 -178.7(3) . . . . ?
 N3 N2 C7 S1 2.5(5) . . . . ?
 N3 N2 C7 N1 -177.7(3) . . . . ?
 N3 C8 C9 C10 -2.5(6) . . . . ?
 N3 C8 C9 C14 177.1(4) . . . . ?
 N4 C12 C13 C14 178.7(5) . . . . ?
 C1 N1 C7 S1 -0.5(4) . . . . ?
 C1 N1 C7 N2 179.7(3) . . . . ?
 C1 C2 C3 C4 -1.0(7) . . . . ?
 C2 C1 C6 S1 -179.5(3) . . . . ?
 C2 C1 C6 C5 1.6(6) . . . . ?
 C2 C3 C4 C5 1.8(8) . . . . ?
 C3 C4 C5 C6 -0.9(8) . . . . ?
 C4 C5 C6 S1 -179.5(4) . . . . ?
 C4 C5 C6 C1 -0.8(7) . . . . ?
 C6 S1 C7 N1 0.4(3) . . . . ?
 C6 S1 C7 N2 -179.8(4) . . . . ?
 C6 C1 C2 C3 -0.7(6) . . . . ?
 C7 S1 C6 C1 -0.1(3) . . . . ?
 C7 S1 C6 C5 178.7(4) . . . . ?
 C7 N1 C1 C2 179.7(3) . . . . ?
 C7 N1 C1 C6 0.4(5) . . . . ?
 C7 N2 N3 C8 -179.4(3) . . . . ?
 C8 C9 C10 O1 -1.1(6) . . . . ?
 C8 C9 C10 C11 179.3(4) . . . . ?
 C8 C9 C14 C13 -179.6(4) . . . . ?
 C9 C10 C11 C12 0.4(6) . . . . ?
 C10 C9 C14 C13 0.0(6) . . . . ?
 C10 C11 C12 N4 -179.0(4) . . . . ?
 C10 C11 C12 C13 -0.3(6) . . . . ?
 C11 C12 C13 C14 0.0(7) . . . . ?
 C12 N4 C15 C16 -98.1(6) . . . . ?
 C12 N4 C17 C18 -87.2(6) . . . . ?
 C12 C13 C14 C9 0.1(7) . . . . ?
 C14 C9 C10 O1 179.3(3) . . . . ?
 C14 C9 C10 C11 -0.3(5) . . . . ?
 C15 N4 C12 C11 -159.9(4) . . . . ?
 C15 N4 C12 C13 21.4(7) . . . . ?
 C15 N4 C17 C18 76.1(6) . . . . ?
 C17 N4 C12 C11 3.1(8) . . . . ?
 C17 N4 C12 C13 -175.5(5) . . . . ?
 C17 N4 C15 C16 98.0(5) . . . . ?

_smtbx_masks_special_details
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 238Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.2[H2O] per Asymmetric Unit 
which account for 96 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 0.250 0.250 -0.218 119.4 43.4 '4.4 H2O'
 2 0.750 0.750 -0.920 119.4 43.4 '4.4 H2O'

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