# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelxl_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1954434'
loop_
_audit_author_name
_audit_author_address
'Liqi Qiu'
;nankai university
China
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H24 Cl N2 O3 Re'
_chemical_formula_sum            'C45 H24 Cl N2 O3 Re'
_chemical_formula_weight         862.31
_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'
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'
Re Re -1.0185 7.2310 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   7.2328(14)
_cell_length_b                   19.384(4)
_cell_length_c                   25.550(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3582.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8226
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.8664
_cell_measurement_theta_min      1.5941
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40175
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_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                4017
_reflns_number_total             4396
_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 (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.244
_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)+56.8360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Re1 Re 1.00684(6) 0.750000 -0.12965(2) 0.01696(11) Uani 1 2 d S T P . .
Cl1 Cl 1.2775(4) 0.750000 -0.07007(10) 0.0261(5) Uani 1 2 d S T P . .
O1 O 0.6560(13) 0.750000 -0.1971(3) 0.040(2) Uani 1 2 d S T P . .
O2 O 1.1730(9) 0.6418(3) -0.2037(2) 0.0371(14) Uani 1 1 d . . . . .
N1 N 0.8856(8) 0.6822(3) -0.0711(2) 0.0177(11) Uani 1 1 d . . . . .
C1 C 0.7831(17) 0.750000 -0.1717(4) 0.025(2) Uani 1 2 d S T P . .
C2 C 1.1104(11) 0.6823(4) -0.1759(3) 0.0237(14) Uani 1 1 d . . . . .
C4 C 0.9001(10) 0.6125(3) -0.0709(3) 0.0235(14) Uani 1 1 d . . . . .
H4 H 0.970291 0.590495 -0.097474 0.028 Uiso 1 1 calc R . . . .
C5 C 0.8159(11) 0.5727(4) -0.0332(3) 0.0321(18) Uani 1 1 d . . . . .
H5 H 0.833703 0.524138 -0.033609 0.039 Uiso 1 1 calc R . . . .
C6 C 0.7073(10) 0.6013(4) 0.0049(3) 0.0301(17) Uani 1 1 d . . . . .
C7 C 0.6992(10) 0.6726(4) 0.0062(3) 0.0283(16) Uani 1 1 d . . . . .
H7 H 0.631281 0.695183 0.033044 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7906(9) 0.7115(3) -0.0318(3) 0.0188(13) Uani 1 1 d . . . . .
C14 C 0.6114(11) 0.5593(5) 0.0454(3) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.7003(12) 0.5006(5) 0.0640(4) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.815032 0.487416 0.048881 0.059 Uiso 1 1 calc R . . . .
C16 C 0.6255(12) 0.4601(5) 0.1045(4) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.684953 0.418751 0.115107 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4621(12) 0.4817(5) 0.1289(3) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.3829(13) 0.4428(5) 0.1716(3) 0.045(2) Uani 1 1 d . . . . .
H18 H 0.445957 0.403223 0.184432 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2231(14) 0.4613(6) 0.1934(3) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.175626 0.435229 0.221852 0.064 Uiso 1 1 calc R . . . .
C20 C 0.1214(13) 0.5197(6) 0.1748(3) 0.047(3) Uani 1 1 d . . . . .
C21 C -0.0500(14) 0.5428(7) 0.1969(4) 0.059(3) Uani 1 1 d . . . . .
H21 H -0.098526 0.519031 0.226318 0.071 Uiso 1 1 calc R . . . .
C22 C -0.1440(14) 0.5962(7) 0.1778(4) 0.063(3) Uani 1 1 d . . . . .
H22 H -0.258482 0.608365 0.193548 0.075 Uiso 1 1 calc R . . . .
C23 C -0.0796(13) 0.6350(7) 0.1354(4) 0.060(3) Uani 1 1 d . . . . .
H23 H -0.146844 0.673750 0.122932 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0901(12) 0.6146(6) 0.1115(4) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.1579(12) 0.6485(6) 0.0651(4) 0.051(3) Uani 1 1 d . . . . .
H25 H 0.086343 0.684055 0.049389 0.061 Uiso 1 1 calc R . . . .
C26 C 0.3202(11) 0.6308(5) 0.0437(4) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.359623 0.653372 0.012616 0.058 Uiso 1 1 calc R . . . .
C27 C 0.4359(11) 0.5789(5) 0.0662(3) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.3664(11) 0.5397(5) 0.1094(3) 0.037(2) Uani 1 1 d . . . . .
C29 C 0.1906(11) 0.5594(5) 0.1317(3) 0.043(2) Uani 1 1 d . . . . .


_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
Re1 Cl1 2.480(3) . ?
Re1 N1 2.176(5) . ?
Re1 N1 2.176(5) 8_575 ?
Re1 C1 1.943(11) . ?
Re1 C2 1.918(7) 8_575 ?
Re1 C2 1.918(7) . ?
O1 C1 1.124(13) . ?
O2 C2 1.152(9) . ?
N1 C4 1.355(8) . ?
N1 C8 1.341(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(12) . ?
C6 C7 1.385(12) . ?
C6 C14 1.488(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(9) . ?
C8 C8 1.493(13) 8_575 ?
C14 C15 1.391(12) . ?
C14 C27 1.427(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(15) . ?
C17 C18 1.447(11) . ?
C17 C28 1.410(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.332(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.430(15) . ?
C20 C21 1.434(15) . ?
C20 C29 1.434(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.330(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.428(14) . ?
C24 C25 1.442(12) . ?
C24 C29 1.394(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.430(12) . ?
C27 C28 1.431(10) . ?
C28 C29 1.445(13) . ?

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
N1 Re1 Cl1 84.03(15) . . ?
N1 Re1 Cl1 84.03(15) 8_575 . ?
N1 Re1 N1 74.3(3) . 8_575 ?
C1 Re1 Cl1 175.7(3) . . ?
C1 Re1 N1 92.6(3) . . ?
C1 Re1 N1 92.6(3) . 8_575 ?
C2 Re1 Cl1 94.0(2) . . ?
C2 Re1 Cl1 94.0(2) 8_575 . ?
C2 Re1 N1 99.6(2) 8_575 8_575 ?
C2 Re1 N1 99.6(2) . . ?
C2 Re1 N1 173.8(2) 8_575 . ?
C2 Re1 N1 173.8(2) . 8_575 ?
C2 Re1 C1 89.1(3) . . ?
C2 Re1 C1 89.1(3) 8_575 . ?
C2 Re1 C2 86.4(4) 8_575 . ?
C4 N1 Re1 125.0(5) . . ?
C8 N1 Re1 117.7(4) . . ?
C8 N1 C4 117.3(6) . . ?
O1 C1 Re1 178.4(10) . . ?
O2 C2 Re1 179.8(8) . . ?
N1 C4 H4 119.1 . . ?
N1 C4 C5 121.9(7) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 116.5(7) . . ?
C5 C6 C14 122.8(8) . . ?
C7 C6 C14 120.6(8) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(7) . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C7 122.3(6) . . ?
N1 C8 C8 115.0(4) . 8_575 ?
C7 C8 C8 122.6(4) . 8_575 ?
C15 C14 C6 118.0(8) . . ?
C15 C14 C27 120.1(8) . . ?
C27 C14 C6 121.9(8) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(9) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.1(9) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 121.0(9) . . ?
C16 C17 C28 119.7(7) . . ?
C28 C17 C18 119.2(9) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(9) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(8) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 124.2(8) . . ?
C19 C20 C29 120.0(9) . . ?
C21 C20 C29 115.8(10) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 C20 122.8(9) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.1(11) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(11) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C25 121.2(10) . . ?
C29 C24 C23 120.1(9) . . ?
C29 C24 C25 118.6(9) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(9) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 121.9(8) . . ?
C27 C26 H26 119.0 . . ?
C14 C27 C26 123.9(7) . . ?
C14 C27 C28 117.3(8) . . ?
C26 C27 C28 118.6(8) . . ?
C17 C28 C27 121.5(8) . . ?
C17 C28 C29 120.2(7) . . ?
C27 C28 C29 118.2(8) . . ?
C20 C29 C28 118.0(9) . . ?
C24 C29 C20 121.0(9) . . ?
C24 C29 C28 121.0(7) . . ?

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
Re1 N1 C4 C5 -178.4(5) . . . . ?
Re1 N1 C8 C7 176.5(5) . . . . ?
Re1 N1 C8 C8 -3.6(5) . . . 8_575 ?
N1 C4 C5 C6 2.6(11) . . . . ?
C4 N1 C8 C7 -4.1(10) . . . . ?
C4 N1 C8 C8 175.7(4) . . . 8_575 ?
C4 C5 C6 C7 -5.3(11) . . . . ?
C4 C5 C6 C14 178.7(7) . . . . ?
C5 C6 C7 C8 3.5(11) . . . . ?
C5 C6 C14 C15 35.0(12) . . . . ?
C5 C6 C14 C27 -146.8(9) . . . . ?
C6 C7 C8 N1 1.2(11) . . . . ?
C6 C7 C8 C8 -178.6(5) . . . 8_575 ?
C6 C14 C15 C16 176.1(9) . . . . ?
C6 C14 C27 C26 13.1(15) . . . . ?
C6 C14 C27 C28 -172.6(8) . . . . ?
C7 C6 C14 C15 -140.9(9) . . . . ?
C7 C6 C14 C27 37.3(12) . . . . ?
C8 N1 C4 C5 2.3(10) . . . . ?
C14 C6 C7 C8 179.6(6) . . . . ?
C14 C15 C16 C17 -3.7(15) . . . . ?
C14 C27 C28 C17 -3.3(13) . . . . ?
C14 C27 C28 C29 178.8(8) . . . . ?
C15 C14 C27 C26 -168.7(10) . . . . ?
C15 C14 C27 C28 5.5(14) . . . . ?
C15 C16 C17 C18 -178.3(9) . . . . ?
C15 C16 C17 C28 5.9(14) . . . . ?
C16 C17 C18 C19 -176.9(9) . . . . ?
C16 C17 C28 C27 -2.4(13) . . . . ?
C16 C17 C28 C29 175.4(8) . . . . ?
C17 C18 C19 C20 1.2(14) . . . . ?
C17 C28 C29 C20 1.9(13) . . . . ?
C17 C28 C29 C24 -177.1(9) . . . . ?
C18 C17 C28 C27 -178.3(8) . . . . ?
C18 C17 C28 C29 -0.5(13) . . . . ?
C18 C19 C20 C21 -179.2(9) . . . . ?
C18 C19 C20 C29 0.3(14) . . . . ?
C19 C20 C21 C22 -178.1(10) . . . . ?
C19 C20 C29 C24 177.2(9) . . . . ?
C19 C20 C29 C28 -1.8(13) . . . . ?
C20 C21 C22 C23 -1.7(18) . . . . ?
C21 C20 C29 C24 -3.3(13) . . . . ?
C21 C20 C29 C28 177.8(8) . . . . ?
C21 C22 C23 C24 1.7(17) . . . . ?
C22 C23 C24 C25 175.0(10) . . . . ?
C22 C23 C24 C29 -2.7(16) . . . . ?
C23 C24 C25 C26 177.8(11) . . . . ?
C23 C24 C29 C20 3.6(15) . . . . ?
C23 C24 C29 C28 -177.5(9) . . . . ?
C24 C25 C26 C27 -1.5(17) . . . . ?
C25 C24 C29 C20 -174.2(9) . . . . ?
C25 C24 C29 C28 4.8(14) . . . . ?
C25 C26 C27 C14 -178.7(10) . . . . ?
C25 C26 C27 C28 7.1(16) . . . . ?
C26 C27 C28 C17 171.2(9) . . . . ?
C26 C27 C28 C29 -6.6(13) . . . . ?
C27 C14 C15 C16 -2.1(15) . . . . ?
C27 C28 C29 C20 179.7(8) . . . . ?
C27 C28 C29 C24 0.8(13) . . . . ?
C28 C17 C18 C19 -1.1(13) . . . . ?
C29 C20 C21 C22 2.3(15) . . . . ?
C29 C24 C25 C26 -4.5(16) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.250 0.750 216 82 ' '
2 -0.015 0.750 0.250 215 82 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
