# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shb026
_database_code_depnum_ccdc_archive 'CCDC 2320632'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'DCM, PE'
_chemical_formula_moiety         'C28 H34 N2 O3'
_chemical_formula_sum            'C28 H34 N2 O3'
_chemical_formula_weight         446.57

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.99400(10)
_cell_length_b                   16.4455(4)
_cell_length_c                   24.7082(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2435.59(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8960
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      79.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15096
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         79.484
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5087
_reflns_number_gt                4718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1844 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.08(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5087
_refine_ls_number_parameters     313
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.0045(3) 0.53886(12) 0.32944(8) 0.0188(4) Uani 1 1 d D . . . .
H1O H -0.015(10) 0.4876(17) 0.322(2) 0.043(14) Uiso 1 1 d D . . . .
O2 O 0.1315(4) 0.68287(13) 0.24441(9) 0.0268(5) Uani 1 1 d . . . . .
O3 O 0.2880(3) 0.72203(11) 0.32352(8) 0.0191(4) Uani 1 1 d . . . . .
N1 N 0.3405(4) 0.53412(13) 0.24812(9) 0.0165(4) Uani 1 1 d D . . . .
H1N H 0.194(5) 0.525(3) 0.2399(18) 0.027(10) Uiso 1 1 d D . . . .
N2 N 0.1798(4) 0.39770(14) 0.33180(10) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.2343(4) 0.54256(14) 0.34296(9) 0.0135(5) Uani 1 1 d . . . . .
C2 C 0.3545(4) 0.58646(14) 0.29497(9) 0.0142(5) Uani 1 1 d . . . . .
H2 H 0.514919 0.595118 0.304525 0.017 Uiso 1 1 calc R U . . .
C3 C 0.2436(4) 0.66952(14) 0.28400(10) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.1723(5) 0.80123(16) 0.32742(12) 0.0215(5) Uani 1 1 d . . . . .
C5 C 0.2613(7) 0.83411(19) 0.38087(13) 0.0345(7) Uani 1 1 d . . . . .
H5A H 0.424760 0.835052 0.379844 0.052 Uiso 1 1 calc R U . . .
H5B H 0.211518 0.799032 0.410573 0.052 Uiso 1 1 calc R U . . .
H5C H 0.205028 0.889393 0.386585 0.052 Uiso 1 1 calc R U . . .
C6 C 0.2394(6) 0.85587(17) 0.28062(13) 0.0322(7) Uani 1 1 d . . . . .
H6A H 0.402381 0.857341 0.277767 0.048 Uiso 1 1 calc R U . . .
H6B H 0.182840 0.910962 0.286977 0.048 Uiso 1 1 calc R U . . .
H6C H 0.176138 0.834555 0.246901 0.048 Uiso 1 1 calc R U . . .
C7 C -0.0780(6) 0.7870(2) 0.33063(18) 0.0378(8) Uani 1 1 d . . . . .
H7A H -0.132163 0.766732 0.295725 0.057 Uiso 1 1 calc R U . . .
H7B H -0.153271 0.838260 0.339341 0.057 Uiso 1 1 calc R U . . .
H7C H -0.109895 0.746847 0.358897 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4669(4) 0.55182(14) 0.20176(10) 0.0145(5) Uani 1 1 d . . . . .
C12 C 0.6768(4) 0.58839(15) 0.20395(10) 0.0171(5) Uani 1 1 d . . . . .
H12 H 0.739824 0.602623 0.237930 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7949(4) 0.60420(15) 0.15601(11) 0.0180(5) Uani 1 1 d . . . . .
H13 H 0.937397 0.629222 0.158316 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7103(5) 0.58446(15) 0.10528(10) 0.0184(5) Uani 1 1 d . . . . .
C15 C 0.5046(5) 0.54381(18) 0.10439(10) 0.0218(5) Uani 1 1 d . . . . .
H15 H 0.445195 0.526617 0.070634 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3851(5) 0.52794(17) 0.15145(11) 0.0206(5) Uani 1 1 d . . . . .
H16 H 0.246020 0.500471 0.149261 0.025 Uiso 1 1 calc R U . . .
C17 C 0.8284(6) 0.60573(18) 0.05227(11) 0.0249(6) Uani 1 1 d . . . . .
C18 C 0.6613(8) 0.6431(3) 0.01229(15) 0.0488(11) Uani 1 1 d . . . . .
H18A H 0.550732 0.601993 0.001965 0.073 Uiso 1 1 calc R U . . .
H18B H 0.740795 0.661804 -0.020043 0.073 Uiso 1 1 calc R U . . .
H18C H 0.585722 0.689196 0.029429 0.073 Uiso 1 1 calc R U . . .
C19 C 1.0172(7) 0.6674(2) 0.06125(14) 0.0362(8) Uani 1 1 d . . . . .
H19A H 0.954386 0.718641 0.074576 0.054 Uiso 1 1 calc R U . . .
H19B H 1.094999 0.677096 0.026965 0.054 Uiso 1 1 calc R U . . .
H19C H 1.122673 0.645805 0.087926 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9273(6) 0.5280(2) 0.02757(13) 0.0305(7) Uani 1 1 d . . . . .
H20A H 0.806232 0.490954 0.017426 0.046 Uiso 1 1 calc R U . . .
H20B H 1.024176 0.501432 0.054182 0.046 Uiso 1 1 calc R U . . .
H20C H 1.014550 0.541991 -0.004647 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2645(4) 0.58489(14) 0.39779(9) 0.0144(5) Uani 1 1 d . . . . .
C22 C 0.4650(4) 0.62138(16) 0.41289(10) 0.0183(5) Uani 1 1 d . . . . .
H22 H 0.586684 0.622001 0.388243 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4888(5) 0.65691(16) 0.46370(11) 0.0228(6) Uani 1 1 d . . . . .
H23 H 0.626324 0.681582 0.473483 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3127(6) 0.65646(17) 0.50012(11) 0.0256(6) Uani 1 1 d . . . . .
H24A H 0.329103 0.680786 0.534762 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1122(5) 0.6202(2) 0.48560(12) 0.0269(6) Uani 1 1 d . . . . .
H25A H -0.009102 0.619923 0.510344 0.032 Uiso 1 1 calc R U . . .
C26 C 0.0884(4) 0.58429(18) 0.43478(11) 0.0209(5) Uani 1 1 d . . . . .
H26 H -0.048824 0.559185 0.425258 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3245(4) 0.45516(15) 0.34668(10) 0.0144(5) Uani 1 1 d . . . . .
C32 C 0.5419(4) 0.43689(16) 0.36302(11) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.641439 0.478820 0.373811 0.023 Uiso 1 1 calc R U . . .
C33 C 0.6095(5) 0.35596(18) 0.36317(12) 0.0230(6) Uani 1 1 d . . . . .
H33 H 0.756671 0.341758 0.373902 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4593(6) 0.29624(17) 0.34744(13) 0.0275(6) Uani 1 1 d . . . . .
H34 H 0.501096 0.240517 0.347224 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2473(6) 0.31995(17) 0.33209(13) 0.0276(6) Uani 1 1 d . . . . .
H35 H 0.144292 0.279178 0.321229 0.033 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
O1 C1 1.419(3) . ?
O2 C3 1.207(3) . ?
O3 C3 1.330(3) . ?
O3 C4 1.479(3) . ?
N1 C11 1.404(3) . ?
N1 C2 1.445(3) . ?
N2 C31 1.334(3) . ?
N2 C35 1.341(4) . ?
C1 C21 1.534(3) . ?
C1 C31 1.538(3) . ?
C1 C2 1.564(3) . ?
C2 C3 1.543(3) . ?
C4 C6 1.519(4) . ?
C4 C7 1.520(4) . ?
C4 C5 1.524(4) . ?
C11 C16 1.393(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.404(3) . ?
C13 C14 1.391(4) . ?
C14 C15 1.403(4) . ?
C14 C17 1.529(3) . ?
C15 C16 1.390(4) . ?
C17 C18 1.535(5) . ?
C17 C20 1.536(4) . ?
C17 C19 1.536(5) . ?
C21 C22 1.395(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.392(4) . ?
C23 C24 1.387(5) . ?
C24 C25 1.388(5) . ?
C25 C26 1.395(4) . ?
C31 C32 1.397(3) . ?
C32 C33 1.391(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.382(5) . ?

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
C3 O3 C4 121.7(2) . . ?
C11 N1 C2 119.9(2) . . ?
C31 N2 C35 118.6(3) . . ?
O1 C1 C21 110.0(2) . . ?
O1 C1 C31 108.39(19) . . ?
C21 C1 C31 109.26(19) . . ?
O1 C1 C2 106.79(19) . . ?
C21 C1 C2 113.93(19) . . ?
C31 C1 C2 108.32(19) . . ?
N1 C2 C3 111.2(2) . . ?
N1 C2 C1 107.79(19) . . ?
C3 C2 C1 110.07(19) . . ?
O2 C3 O3 126.0(2) . . ?
O2 C3 C2 122.9(2) . . ?
O3 C3 C2 111.1(2) . . ?
O3 C4 C6 110.3(2) . . ?
O3 C4 C7 109.3(2) . . ?
C6 C4 C7 113.1(3) . . ?
O3 C4 C5 101.8(2) . . ?
C6 C4 C5 110.9(3) . . ?
C7 C4 C5 110.8(3) . . ?
C16 C11 C12 118.3(2) . . ?
C16 C11 N1 118.7(2) . . ?
C12 C11 N1 123.0(2) . . ?
C11 C12 C13 120.1(2) . . ?
C14 C13 C12 122.2(2) . . ?
C13 C14 C15 116.5(2) . . ?
C13 C14 C17 123.4(3) . . ?
C15 C14 C17 120.2(2) . . ?
C16 C15 C14 121.9(2) . . ?
C15 C16 C11 120.8(2) . . ?
C14 C17 C18 109.9(3) . . ?
C14 C17 C20 109.2(2) . . ?
C18 C17 C20 109.2(3) . . ?
C14 C17 C19 111.6(2) . . ?
C18 C17 C19 108.0(3) . . ?
C20 C17 C19 108.8(3) . . ?
C22 C21 C26 118.7(2) . . ?
C22 C21 C1 122.2(2) . . ?
C26 C21 C1 119.1(2) . . ?
C23 C22 C21 120.7(2) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 119.6(2) . . ?
C24 C25 C26 120.2(3) . . ?
C25 C26 C21 120.6(3) . . ?
N2 C31 C32 122.2(2) . . ?
N2 C31 C1 114.6(2) . . ?
C32 C31 C1 123.1(2) . . ?
C33 C32 C31 118.6(2) . . ?
C34 C33 C32 119.1(3) . . ?
C35 C34 C33 118.3(3) . . ?
N2 C35 C34 123.2(3) . . ?

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
C11 N1 C2 C3 70.1(3) . . . . ?
C11 N1 C2 C1 -169.2(2) . . . . ?
O1 C1 C2 N1 -66.8(2) . . . . ?
C21 C1 C2 N1 171.5(2) . . . . ?
C31 C1 C2 N1 49.7(3) . . . . ?
O1 C1 C2 C3 54.6(2) . . . . ?
C21 C1 C2 C3 -67.0(3) . . . . ?
C31 C1 C2 C3 171.15(18) . . . . ?
C4 O3 C3 O2 9.9(4) . . . . ?
C4 O3 C3 C2 -169.8(2) . . . . ?
N1 C2 C3 O2 10.5(3) . . . . ?
C1 C2 C3 O2 -108.9(3) . . . . ?
N1 C2 C3 O3 -169.8(2) . . . . ?
C1 C2 C3 O3 70.8(2) . . . . ?
C3 O3 C4 C6 -67.6(3) . . . . ?
C3 O3 C4 C7 57.4(3) . . . . ?
C3 O3 C4 C5 174.6(3) . . . . ?
C2 N1 C11 C16 -150.8(2) . . . . ?
C2 N1 C11 C12 32.7(4) . . . . ?
C16 C11 C12 C13 3.3(4) . . . . ?
N1 C11 C12 C13 179.8(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -3.2(4) . . . . ?
C12 C13 C14 C17 176.0(2) . . . . ?
C13 C14 C15 C16 3.4(4) . . . . ?
C17 C14 C15 C16 -175.8(3) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C12 C11 C16 C15 -3.2(4) . . . . ?
N1 C11 C16 C15 -179.7(2) . . . . ?
C13 C14 C17 C18 -133.2(3) . . . . ?
C15 C14 C17 C18 46.0(4) . . . . ?
C13 C14 C17 C20 107.0(3) . . . . ?
C15 C14 C17 C20 -73.7(3) . . . . ?
C13 C14 C17 C19 -13.3(4) . . . . ?
C15 C14 C17 C19 165.9(3) . . . . ?
O1 C1 C21 C22 -157.8(2) . . . . ?
C31 C1 C21 C22 83.3(3) . . . . ?
C2 C1 C21 C22 -38.0(3) . . . . ?
O1 C1 C21 C26 24.7(3) . . . . ?
C31 C1 C21 C26 -94.2(3) . . . . ?
C2 C1 C21 C26 144.5(2) . . . . ?
C26 C21 C22 C23 -0.4(4) . . . . ?
C1 C21 C22 C23 -177.9(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 -0.6(5) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C1 C21 C26 C25 178.2(3) . . . . ?
C35 N2 C31 C32 -0.7(4) . . . . ?
C35 N2 C31 C1 177.8(2) . . . . ?
O1 C1 C31 N2 6.1(3) . . . . ?
C21 C1 C31 N2 126.0(2) . . . . ?
C2 C1 C31 N2 -109.4(2) . . . . ?
O1 C1 C31 C32 -175.3(2) . . . . ?
C21 C1 C31 C32 -55.5(3) . . . . ?
C2 C1 C31 C32 69.1(3) . . . . ?
N2 C31 C32 C33 0.7(4) . . . . ?
C1 C31 C32 C33 -177.8(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C31 N2 C35 C34 0.5(5) . . . . ?
C33 C34 C35 N2 -0.2(5) . . . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.171



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
