data_lms12209b2_0m
_audit_creation_date               2022-10-13
_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
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C19 H16 F N O4 S'
_chemical_formula_sum              'C19 H16 F N O4 S'
_chemical_formula_weight           373.39
_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'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 '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'
 'S' 'S' 0.3331 0.5567 '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             13
_space_group_name_H-M_alt          'P 1 2/n 1'
_space_group_name_Hall             '-P 2yac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z-1/2'

_cell_length_a                     7.0846(7)
_cell_length_b                     12.2015(12)
_cell_length_c                     23.936(2)
_cell_angle_alpha                  90
_cell_angle_beta                   98.375(4)
_cell_angle_gamma                  90
_cell_volume                       2047.1(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9886
_cell_measurement_temperature      267.0
_cell_measurement_theta_max        72.416
_cell_measurement_theta_min        3.623
_shelx_estimated_absorpt_T_max     0.983
_shelx_estimated_absorpt_T_min     0.967
_exptl_absorpt_coefficient_mu      1.676
_exptl_absorpt_correction_T_max    0.7535
_exptl_absorpt_correction_T_min    0.5370
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.7127.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.212
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               776
_exptl_crystal_size_max            0.02
_exptl_crystal_size_mid            0.01
_exptl_crystal_size_min            0.01
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0501
_diffrn_reflns_av_unetI/netI       0.0347
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -8
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              20737
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           72.419
_diffrn_reflns_theta_min           3.622
_diffrn_ambient_temperature        267.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.991
_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             1.11
_diffrn_source_power               0.0555
_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                  3585
_reflns_number_total               4016
_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 V8.40A (Bruker, 2019)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (Bruker, 2019)'
_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      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.381
_refine_diff_density_min           -0.252
_refine_diff_density_rms           0.081
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       235
_refine_ls_number_reflns           4016
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0591
_refine_ls_R_factor_gt             0.0550
_refine_ls_restrained_S_all        1.095
_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)+(0.1057P)²+0.7801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1729
_refine_ls_wR_factor_ref           0.1768
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C18(H18), C17(H17), C2(H2), C16(H16), C1(H1), C3(H3)
2.c X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_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 0.18270(8) 0.68049(5) 0.50042(2) 0.0457(2) Uani 1 1 d . . . . .
 F1 F 0.1196(3) 0.86225(17) 0.57957(9) 0.0824(6) Uani 1 1 d . . . . .
 O1 O 0.5197(3) 0.45319(14) 0.77492(7) 0.0587(5) Uani 1 1 d . . . . .
 O2 O 0.5138(3) 0.18207(16) 0.64318(8) 0.0644(5) Uani 1 1 d . . . . .
 N1 N 0.5215(3) 0.33671(15) 0.69893(8) 0.0432(4) Uani 1 1 d . . . . .
 O4 O 0.0000(3) 0.72771(18) 0.48041(8) 0.0637(5) Uani 1 1 d . . . . .
 O3 O 0.2745(3) 0.61713(16) 0.46162(7) 0.0640(5) Uani 1 1 d . . . . .
 C13 C 0.5126(3) 0.22405(19) 0.68872(9) 0.0448(5) Uani 1 1 d . . . . .
 C19 C 0.5025(3) 0.17215(19) 0.74441(10) 0.0433(5) Uani 1 1 d . . . . .
 C14 C 0.5035(3) 0.25431(19) 0.78422(9) 0.0417(5) Uani 1 1 d . . . . .
 C12 C 0.5148(3) 0.36126(19) 0.75532(9) 0.0425(5) Uani 1 1 d . . . . .
 C7 C 0.1692(3) 0.59811(19) 0.56047(9) 0.0444(5) Uani 1 1 d . . . . .
 C6 C 0.3430(3) 0.78600(18) 0.52641(9) 0.0441(5) Uani 1 1 d . . . . .
 C15 C 0.4977(3) 0.2313(2) 0.84059(10) 0.0538(6) Uani 1 1 d . . . . .
 H15 H 0.5005 0.2867 0.8674 0.065 Uiso 1 1 calc R U . . .
 C10 C 0.3388(4) 0.4613(2) 0.63049(10) 0.0514(6) Uani 1 1 d . . . . .
 H10A H 0.2779 0.4948 0.6600 0.062 Uiso 1 1 calc R U . . .
 H10B H 0.2597 0.4006 0.6149 0.062 Uiso 1 1 calc R U . . .
 C5 C 0.5227(4) 0.7884(2) 0.51085(12) 0.0591(6) Uani 1 1 d . . . . .
 H5 H 0.5585 0.7360 0.4862 0.071 Uiso 1 1 calc R U . . .
 C8 C 0.0024(4) 0.5893(3) 0.57796(13) 0.0631(7) Uani 1 1 d . . . . .
 H8A H -0.0106 0.5456 0.6090 0.076 Uiso 1 1 calc R U . . .
 H8B H -0.1026 0.6268 0.5593 0.076 Uiso 1 1 calc R U . . .
 C4 C 0.2942(4) 0.8651(2) 0.56337(11) 0.0542(6) Uani 1 1 d . . . . .
 C18 C 0.4956(4) 0.0628(2) 0.75918(13) 0.0583(6) Uani 1 1 d . . . . .
 H18 H 0.4963 0.0073 0.7326 0.070 Uiso 1 1 calc R U . . .
 C11 C 0.5325(3) 0.4189(2) 0.65542(10) 0.0482(5) Uani 1 1 d . . . . .
 H11A H 0.5942 0.3872 0.6256 0.058 Uiso 1 1 calc R U . . .
 H11B H 0.6103 0.4797 0.6716 0.058 Uiso 1 1 calc R U . . .
 C9 C 0.3540(4) 0.5451(2) 0.58435(11) 0.0533(6) Uani 1 1 d . . . . .
 H9A H 0.4429 0.6018 0.5995 0.064 Uiso 1 1 calc R U . . .
 H9B H 0.4068 0.5093 0.5539 0.064 Uiso 1 1 calc R U . . .
 C17 C 0.4873(4) 0.0394(3) 0.81606(14) 0.0694(8) Uani 1 1 d . . . . .
 H17 H 0.4817 -0.0332 0.8275 0.083 Uiso 1 1 calc R U . . .
 C2 C 0.4170(5) 0.9458(2) 0.58463(14) 0.0700(8) Uani 1 1 d . . . . .
 H2 H 0.3809 0.9982 0.6092 0.084 Uiso 1 1 calc R U . . .
 C16 C 0.4874(4) 0.1216(3) 0.85521(12) 0.0645(7) Uani 1 1 d . . . . .
 H16 H 0.4804 0.1033 0.8926 0.077 Uiso 1 1 calc R U . . .
 C1 C 0.5949(5) 0.9477(3) 0.56876(16) 0.0774(9) Uani 1 1 d . . . . .
 H1 H 0.6805 1.0023 0.5828 0.093 Uiso 1 1 calc R U . . .
 C3 C 0.6500(4) 0.8702(3) 0.53233(16) 0.0767(9) Uani 1 1 d . . . . .
 H3 H 0.7717 0.8726 0.5222 0.092 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 O4 1.434(2) . ?
 S1 O3 1.4351(19) . ?
 S1 C7 1.768(2) . ?
 S1 C6 1.769(2) . ?
 F1 C4 1.350(3) . ?
 O1 C12 1.214(3) . ?
 O2 C13 1.206(3) . ?
 N1 C13 1.396(3) . ?
 N1 C12 1.390(3) . ?
 N1 C11 1.456(3) . ?
 C13 C19 1.487(3) . ?
 C19 C14 1.382(3) . ?
 C19 C18 1.383(3) . ?
 C14 C12 1.485(3) . ?
 C14 C15 1.385(3) . ?
 C7 C8 1.314(4) . ?
 C7 C9 1.497(3) . ?
 C6 C5 1.378(4) . ?
 C6 C4 1.387(3) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.388(4) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C10 C11 1.506(3) . ?
 C10 C9 1.520(3) . ?
 C5 H5 0.9300 . ?
 C5 C3 1.392(5) . ?
 C8 H8A 0.9300 . ?
 C8 H8B 0.9300 . ?
 C4 C2 1.362(4) . ?
 C18 H18 0.9300 . ?
 C18 C17 1.401(4) . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C17 H17 0.9300 . ?
 C17 C16 1.373(5) . ?
 C2 H2 0.9300 . ?
 C2 C1 1.369(5) . ?
 C16 H16 0.9300 . ?
 C1 H1 0.9300 . ?
 C1 C3 1.381(5) . ?
 C3 H3 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
 O4 S1 O3 118.20(12) . . ?
 O4 S1 C7 110.30(12) . . ?
 O4 S1 C6 109.09(12) . . ?
 O3 S1 C7 107.65(11) . . ?
 O3 S1 C6 106.94(12) . . ?
 C7 S1 C6 103.64(10) . . ?
 C13 N1 C11 123.96(19) . . ?
 C12 N1 C13 112.04(19) . . ?
 C12 N1 C11 123.98(19) . . ?
 O2 C13 N1 124.8(2) . . ?
 O2 C13 C19 129.6(2) . . ?
 N1 C13 C19 105.61(18) . . ?
 C14 C19 C13 108.25(19) . . ?
 C14 C19 C18 121.3(2) . . ?
 C18 C19 C13 130.4(2) . . ?
 C19 C14 C12 108.14(19) . . ?
 C19 C14 C15 121.8(2) . . ?
 C15 C14 C12 130.1(2) . . ?
 O1 C12 N1 124.8(2) . . ?
 O1 C12 C14 129.2(2) . . ?
 N1 C12 C14 105.95(18) . . ?
 C8 C7 S1 117.6(2) . . ?
 C8 C7 C9 128.3(2) . . ?
 C9 C7 S1 114.11(16) . . ?
 C5 C6 S1 119.4(2) . . ?
 C5 C6 C4 118.9(2) . . ?
 C4 C6 S1 121.63(19) . . ?
 C14 C15 H15 121.6 . . ?
 C14 C15 C16 116.8(3) . . ?
 C16 C15 H15 121.6 . . ?
 H10A C10 H10B 108.0 . . ?
 C11 C10 H10A 109.4 . . ?
 C11 C10 H10B 109.4 . . ?
 C11 C10 C9 111.20(19) . . ?
 C9 C10 H10A 109.4 . . ?
 C9 C10 H10B 109.4 . . ?
 C6 C5 H5 120.3 . . ?
 C6 C5 C3 119.3(3) . . ?
 C3 C5 H5 120.3 . . ?
 C7 C8 H8A 120.0 . . ?
 C7 C8 H8B 120.0 . . ?
 H8A C8 H8B 120.0 . . ?
 F1 C4 C6 119.3(2) . . ?
 F1 C4 C2 118.3(3) . . ?
 C2 C4 C6 122.5(3) . . ?
 C19 C18 H18 121.5 . . ?
 C19 C18 C17 116.9(3) . . ?
 C17 C18 H18 121.5 . . ?
 N1 C11 C10 112.28(19) . . ?
 N1 C11 H11A 109.1 . . ?
 N1 C11 H11B 109.1 . . ?
 C10 C11 H11A 109.1 . . ?
 C10 C11 H11B 109.1 . . ?
 H11A C11 H11B 107.9 . . ?
 C7 C9 C10 114.7(2) . . ?
 C7 C9 H9A 108.6 . . ?
 C7 C9 H9B 108.6 . . ?
 C10 C9 H9A 108.6 . . ?
 C10 C9 H9B 108.6 . . ?
 H9A C9 H9B 107.6 . . ?
 C18 C17 H17 119.4 . . ?
 C16 C17 C18 121.2(3) . . ?
 C16 C17 H17 119.4 . . ?
 C4 C2 H2 120.9 . . ?
 C4 C2 C1 118.1(3) . . ?
 C1 C2 H2 120.9 . . ?
 C15 C16 H16 119.1 . . ?
 C17 C16 C15 121.8(3) . . ?
 C17 C16 H16 119.1 . . ?
 C2 C1 H1 119.3 . . ?
 C2 C1 C3 121.4(3) . . ?
 C3 C1 H1 119.3 . . ?
 C5 C3 H3 120.1 . . ?
 C1 C3 C5 119.8(3) . . ?
 C1 C3 H3 120.1 . . ?

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
 S1 C7 C9 C10 -171.52(18) . . . . ?
 S1 C6 C5 C3 -178.6(2) . . . . ?
 S1 C6 C4 F1 -0.6(3) . . . . ?
 S1 C6 C4 C2 178.8(2) . . . . ?
 F1 C4 C2 C1 179.1(3) . . . . ?
 O2 C13 C19 C14 -179.4(3) . . . . ?
 O2 C13 C19 C18 1.4(4) . . . . ?
 N1 C13 C19 C14 0.7(2) . . . . ?
 N1 C13 C19 C18 -178.4(2) . . . . ?
 O4 S1 C7 C8 1.0(3) . . . . ?
 O4 S1 C7 C9 179.94(18) . . . . ?
 O4 S1 C6 C5 -133.4(2) . . . . ?
 O4 S1 C6 C4 48.3(2) . . . . ?
 O3 S1 C7 C8 -129.3(2) . . . . ?
 O3 S1 C7 C9 49.7(2) . . . . ?
 O3 S1 C6 C5 -4.4(2) . . . . ?
 O3 S1 C6 C4 177.3(2) . . . . ?
 C13 N1 C12 O1 -179.8(2) . . . . ?
 C13 N1 C12 C14 0.9(2) . . . . ?
 C13 N1 C11 C10 93.1(3) . . . . ?
 C13 C19 C14 C12 -0.2(2) . . . . ?
 C13 C19 C14 C15 -179.2(2) . . . . ?
 C13 C19 C18 C17 179.8(2) . . . . ?
 C19 C14 C12 O1 -179.7(2) . . . . ?
 C19 C14 C12 N1 -0.4(2) . . . . ?
 C19 C14 C15 C16 -1.1(3) . . . . ?
 C19 C18 C17 C16 -0.4(4) . . . . ?
 C14 C19 C18 C17 0.7(4) . . . . ?
 C14 C15 C16 C17 1.4(4) . . . . ?
 C12 N1 C13 O2 179.1(2) . . . . ?
 C12 N1 C13 C19 -1.0(2) . . . . ?
 C12 N1 C11 C10 -85.6(3) . . . . ?
 C12 C14 C15 C16 -179.9(2) . . . . ?
 C7 S1 C6 C5 109.1(2) . . . . ?
 C7 S1 C6 C4 -69.2(2) . . . . ?
 C6 S1 C7 C8 117.6(2) . . . . ?
 C6 S1 C7 C9 -63.4(2) . . . . ?
 C6 C5 C3 C1 -0.1(4) . . . . ?
 C6 C4 C2 C1 -0.3(5) . . . . ?
 C15 C14 C12 O1 -0.8(4) . . . . ?
 C15 C14 C12 N1 178.5(2) . . . . ?
 C5 C6 C4 F1 -178.9(2) . . . . ?
 C5 C6 C4 C2 0.5(4) . . . . ?
 C8 C7 C9 C10 7.3(4) . . . . ?
 C4 C6 C5 C3 -0.3(4) . . . . ?
 C4 C2 C1 C3 -0.1(5) . . . . ?
 C18 C19 C14 C12 179.0(2) . . . . ?
 C18 C19 C14 C15 0.0(3) . . . . ?
 C18 C17 C16 C15 -0.7(5) . . . . ?
 C11 N1 C13 O2 0.3(4) . . . . ?
 C11 N1 C13 C19 -179.8(2) . . . . ?
 C11 N1 C12 O1 -0.9(4) . . . . ?
 C11 N1 C12 C14 179.73(19) . . . . ?
 C11 C10 C9 C7 -175.3(2) . . . . ?
 C9 C10 C11 N1 -178.8(2) . . . . ?
 C2 C1 C3 C5 0.3(5) . . . . ?

_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 -0.077 0.259 0.250 206.1 70.0 ?
 2 -0.333 0.741 0.750 206.1 69.9 ?

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