# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_smrm121_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2180196'
loop_
_audit_author_name
_audit_author_address
Muthusamy
;Bharathidasan University
India
;
_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-06-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Substituted indole'
_chemical_formula_moiety         'C26 H27 N5 O2 S2, 3.5[H2O]'
_chemical_formula_sum            'C27 H35 N5 O7.50 S2'
_chemical_formula_weight         613.72
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3439(9)
_cell_length_b                   11.8482(9)
_cell_length_c                   12.3204(9)
_cell_angle_alpha                97.380(3)
_cell_angle_beta                 112.378(2)
_cell_angle_gamma                103.183(3)
_cell_volume                     1447.62(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.7149
_cell_measurement_theta_min      2.2571
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      301.78
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_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                4019
_reflns_number_total             5111
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.025
_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)+(0.0475P)²+0.4998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C2(H2A), C3(H3), C4(H4), C5(H5A), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.47260(5) 0.39999(4) 0.17405(5) 0.04309(15) Uani 1 1 d . . . . .
S2 S 0.06287(5) 0.25986(5) -0.02836(5) 0.04869(16) Uani 1 1 d . . . . .
O1 O -0.00629(16) 0.32772(15) -0.10279(14) 0.0648(5) Uani 1 1 d . . . . .
O2 O -0.00396(16) 0.13964(14) -0.03628(16) 0.0641(4) Uani 1 1 d . . . . .
N1 N 0.25288(16) 0.07858(14) -0.03121(14) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.18808(18) 0.25581(16) -0.06407(15) 0.0427(4) Uani 1 1 d . . . . .
N3 N 0.66976(17) 0.55953(14) 0.15481(15) 0.0455(4) Uani 1 1 d . . . . .
N4 N 0.63821(17) 0.62551(15) 0.23669(15) 0.0463(4) Uani 1 1 d . . . . .
N5 N 0.61198(18) 0.36920(15) 0.04417(16) 0.0485(4) Uani 1 1 d . . . . .
H5 H 0.562851 0.296208 0.023880 0.058 Uiso 1 1 calc R . . . .
C1 C 0.3567(2) 0.04765(17) 0.04892(17) 0.0401(5) Uani 1 1 d . . . . .
C2 C 0.3744(2) -0.06435(19) 0.0553(2) 0.0506(5) Uani 1 1 d . . . . .
H2A H 0.311733 -0.133192 -0.000821 0.061 Uiso 1 1 calc R . . . .
C3 C 0.4869(3) -0.0692(2) 0.1470(2) 0.0570(6) Uani 1 1 d . . . . .
H3 H 0.500833 -0.142907 0.153453 0.068 Uiso 1 1 calc R . . . .
C4 C 0.5815(2) 0.0335(2) 0.2310(2) 0.0567(6) Uani 1 1 d . . . . .
H4 H 0.656922 0.026989 0.292665 0.068 Uiso 1 1 calc R . . . .
C5 C 0.5655(2) 0.1442(2) 0.22448(19) 0.0489(5) Uani 1 1 d . . . . .
H5A H 0.629395 0.212408 0.280741 0.059 Uiso 1 1 calc R . . . .
C6 C 0.45194(19) 0.15231(17) 0.13206(17) 0.0395(4) Uani 1 1 d . . . . .
C7 C 0.40262(19) 0.24942(17) 0.09827(17) 0.0384(4) Uani 1 1 d . . . . .
C8 C 0.28114(19) 0.20007(16) -0.00018(17) 0.0379(4) Uani 1 1 d . . . . .
C9 C 0.59496(19) 0.44882(17) 0.11896(17) 0.0396(4) Uani 1 1 d . . . . .
C10 C 0.7263(2) 0.72364(18) 0.29835(18) 0.0472(5) Uani 1 1 d . . . . .
H10 H 0.802257 0.745460 0.284100 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7146(2) 0.80439(18) 0.39089(18) 0.0440(5) Uani 1 1 d . . . . .
C12 C 0.8247(2) 0.8998(2) 0.4678(2) 0.0586(6) Uani 1 1 d . . . . .
H12 H 0.902964 0.913191 0.456809 0.070 Uiso 1 1 calc R . . . .
C13 C 0.8206(2) 0.9752(2) 0.5602(2) 0.0632(7) Uani 1 1 d . . . . .
H13 H 0.896512 1.038090 0.610809 0.076 Uiso 1 1 calc R . . . .
C14 C 0.7070(2) 0.9594(2) 0.5791(2) 0.0568(6) Uani 1 1 d . . . . .
C15 C 0.5965(2) 0.8651(2) 0.5010(2) 0.0598(6) Uani 1 1 d . . . . .
H15 H 0.517799 0.853019 0.511105 0.072 Uiso 1 1 calc R . . . .
C16 C 0.5994(2) 0.7886(2) 0.40877(19) 0.0517(5) Uani 1 1 d . . . . .
H16 H 0.523328 0.725799 0.358137 0.062 Uiso 1 1 calc R . . . .
C17 C 0.7037(3) 1.0411(3) 0.6812(3) 0.0875(9) Uani 1 1 d . . . . .
H17A H 0.743458 1.122534 0.683204 0.131 Uiso 1 1 calc GR . . . .
H17B H 0.752821 1.023469 0.756381 0.131 Uiso 1 1 calc GR . . . .
H17C H 0.612646 1.029572 0.669349 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.1331(2) 0.3377(2) 0.12367(19) 0.0470(5) Uani 1 1 d . . . . .
C19 C 0.1875(2) 0.2809(2) 0.2134(2) 0.0563(6) Uani 1 1 d . . . . .
H19 H 0.180713 0.200483 0.193956 0.068 Uiso 1 1 calc R . . . .
C20 C 0.2518(3) 0.3455(3) 0.3319(2) 0.0658(7) Uani 1 1 d . . . . .
H20 H 0.289466 0.307873 0.392261 0.079 Uiso 1 1 calc R . . . .
C21 C 0.2620(2) 0.4649(3) 0.3636(2) 0.0667(7) Uani 1 1 d . . . . .
C22 C 0.2024(2) 0.5183(2) 0.2719(2) 0.0623(6) Uani 1 1 d . . . . .
H22 H 0.205606 0.597786 0.291310 0.075 Uiso 1 1 calc R . . . .
C23 C 0.1387(2) 0.4555(2) 0.1529(2) 0.0529(6) Uani 1 1 d . . . . .
H23 H 0.099465 0.492524 0.092500 0.064 Uiso 1 1 calc R . . . .
C24 C 0.3349(3) 0.5347(3) 0.4932(2) 0.0991(11) Uani 1 1 d . . . . .
H24A H 0.279885 0.576784 0.512826 0.149 Uiso 1 1 calc GR . . . .
H24B H 0.416847 0.590889 0.504620 0.149 Uiso 1 1 calc GR . . . .
H24C H 0.354420 0.481009 0.544983 0.149 Uiso 1 1 calc GR . . . .
C25 C 0.1401(2) -0.00478(19) -0.13648(19) 0.0547(6) Uani 1 1 d . . . . .
H25A H 0.092330 0.038978 -0.188430 0.082 Uiso 1 1 calc GR . . . .
H25B H 0.081394 -0.054368 -0.110632 0.082 Uiso 1 1 calc GR . . . .
H25C H 0.172403 -0.053837 -0.179708 0.082 Uiso 1 1 calc GR . . . .
C26 C 0.7090(3) 0.3999(2) -0.0043(2) 0.0620(6) Uani 1 1 d . . . . .
H26A H 0.713630 0.328364 -0.046752 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.795102 0.441899 0.060574 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.683063 0.449834 -0.058948 0.093 Uiso 1 1 calc GR . . . .
H2 H 0.221(2) 0.316(2) -0.079(2) 0.055(7) Uiso 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
S1 C7 1.7454(19) . ?
S1 C9 1.782(2) . ?
S2 O1 1.4255(15) . ?
S2 O2 1.4243(16) . ?
S2 N2 1.6477(19) . ?
S2 C18 1.755(2) . ?
N1 C1 1.378(2) . ?
N1 C8 1.370(2) . ?
N1 C25 1.458(3) . ?
N2 C8 1.410(3) . ?
N2 H2 0.80(2) . ?
N3 N4 1.399(2) . ?
N3 C9 1.301(2) . ?
N4 C10 1.262(3) . ?
N5 H5 0.8600 . ?
N5 C9 1.331(3) . ?
N5 C26 1.440(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.405(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.364(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.375(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.458(3) . ?
C11 C12 1.384(3) . ?
C11 C16 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 C15 1.382(3) . ?
C14 C17 1.504(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.385(3) . ?
C18 C23 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 C22 1.389(3) . ?
C21 C24 1.504(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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 C9 101.67(9) . . ?
O1 S2 N2 105.16(10) . . ?
O1 S2 C18 109.36(10) . . ?
O2 S2 O1 120.44(10) . . ?
O2 S2 N2 106.53(10) . . ?
O2 S2 C18 107.66(10) . . ?
N2 S2 C18 106.94(9) . . ?
C1 N1 C25 124.56(17) . . ?
C8 N1 C1 108.17(16) . . ?
C8 N1 C25 127.04(17) . . ?
S2 N2 H2 114.5(17) . . ?
C8 N2 S2 119.07(14) . . ?
C8 N2 H2 114.2(17) . . ?
C9 N3 N4 110.68(17) . . ?
C10 N4 N3 114.32(18) . . ?
C9 N5 H5 118.5 . . ?
C9 N5 C26 122.91(18) . . ?
C26 N5 H5 118.5 . . ?
N1 C1 C2 129.97(19) . . ?
N1 C1 C6 108.42(17) . . ?
C2 C1 C6 121.61(19) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5A 120.7 . . ?
C4 C5 C6 118.7(2) . . ?
C6 C5 H5A 120.7 . . ?
C1 C6 C7 106.61(17) . . ?
C5 C6 C1 119.40(19) . . ?
C5 C6 C7 133.99(19) . . ?
C6 C7 S1 127.51(15) . . ?
C8 C7 S1 125.65(15) . . ?
C8 C7 C6 106.58(17) . . ?
N1 C8 N2 120.23(17) . . ?
N1 C8 C7 110.21(17) . . ?
C7 C8 N2 129.51(18) . . ?
N3 C9 S1 120.51(16) . . ?
N3 C9 N5 120.60(19) . . ?
N5 C9 S1 118.84(14) . . ?
N4 C10 H10 118.5 . . ?
N4 C10 C11 123.0(2) . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 119.1(2) . . ?
C16 C11 C10 123.22(19) . . ?
C16 C11 C12 117.6(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 117.2(2) . . ?
C13 C14 C17 121.1(2) . . ?
C15 C14 C17 121.7(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S2 119.31(18) . . ?
C23 C18 S2 120.15(16) . . ?
C23 C18 C19 120.5(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 117.9(2) . . ?
C20 C21 C24 121.1(3) . . ?
C22 C21 C24 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_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 0.000 0.500 0.500 268.7 75.7 '3.5 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: Ethyl acetate and hexane'
_chemical_properties_physical    Moisture-sensitive
